Fluorine in PDB 7x8x: Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease
Enzymatic activity of Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease
All present enzymatic activity of Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease:
3.4.21.92;
Protein crystallography data
The structure of Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease, PDB code: 7x8x
was solved by
R.Bao,
Y.F.Luo,
Y.B.Zhu,
Y.Yang,
Y.Z.Zhou,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
33.31 /
3.24
|
|
Space group
|
C 1 2 1 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
207.51,
182.5,
188.7,
90,
95.02,
90
|
|
R / Rfree (%)
|
17.9 /
25.4
|
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
14;
Binding sites:
The binding sites of Fluorine atom in the Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease
(pdb code 7x8x). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 14 binding sites of Fluorine where determined in the
Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease, PDB code: 7x8x:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 14 in 7x8x
Go back to
Fluorine Binding Sites List in 7x8x
Fluorine binding site 1 out
of 14 in the Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F201
b:124.0
occ:1.00
|
F23
|
B:AI4201
|
0.0
|
124.0
|
1.0
|
|
C15
|
B:AI4201
|
1.4
|
123.6
|
1.0
|
|
C14
|
B:AI4201
|
2.3
|
121.6
|
1.0
|
|
HG12
|
K:ILE146
|
2.4
|
104.6
|
1.0
|
|
C16
|
B:AI4201
|
2.5
|
120.7
|
1.0
|
|
O13
|
B:AI4201
|
2.6
|
116.4
|
1.0
|
|
C10
|
B:AI4201
|
2.8
|
116.4
|
1.0
|
|
HG13
|
K:ILE146
|
2.8
|
104.6
|
1.0
|
|
N09
|
B:AI4201
|
2.9
|
114.0
|
1.0
|
|
H2
|
c:BEZ1
|
3.0
|
130.8
|
1.0
|
|
CG1
|
K:ILE146
|
3.0
|
87.0
|
1.0
|
|
H201
|
B:AI4201
|
3.3
|
141.0
|
1.0
|
|
C20
|
B:AI4201
|
3.3
|
117.3
|
1.0
|
|
HD2
|
B:ARG119
|
3.4
|
126.9
|
1.0
|
|
H3
|
c:BEZ1
|
3.5
|
133.5
|
1.0
|
|
HG21
|
K:ILE146
|
3.5
|
97.4
|
1.0
|
|
HD11
|
K:ILE146
|
3.5
|
108.5
|
1.0
|
|
C19
|
B:AI4201
|
3.6
|
122.8
|
1.0
|
|
HB
|
K:ILE71
|
3.7
|
114.6
|
1.0
|
|
HG22
|
K:ILE71
|
3.7
|
117.8
|
1.0
|
|
C2
|
c:BEZ1
|
3.7
|
108.8
|
1.0
|
|
C17
|
B:AI4201
|
3.8
|
123.8
|
1.0
|
|
C05
|
B:AI4201
|
3.8
|
118.1
|
1.0
|
|
CD1
|
K:ILE146
|
3.8
|
90.2
|
1.0
|
|
C08
|
B:AI4201
|
3.9
|
108.0
|
1.0
|
|
HD12
|
K:ILE71
|
4.0
|
115.8
|
1.0
|
|
C3
|
c:BEZ1
|
4.0
|
111.0
|
1.0
|
|
CG2
|
K:ILE146
|
4.1
|
81.0
|
1.0
|
|
CD
|
B:ARG119
|
4.1
|
105.5
|
1.0
|
|
HG21
|
K:ILE71
|
4.1
|
117.8
|
1.0
|
|
HD3
|
B:ARG119
|
4.2
|
126.9
|
1.0
|
|
C18
|
B:AI4201
|
4.2
|
123.8
|
1.0
|
|
HD13
|
K:ILE146
|
4.2
|
108.5
|
1.0
|
|
HG23
|
K:ILE146
|
4.2
|
97.4
|
1.0
|
|
CB
|
K:ILE146
|
4.2
|
75.0
|
1.0
|
|
CG2
|
K:ILE71
|
4.3
|
98.0
|
1.0
|
|
H061
|
B:AI4201
|
4.3
|
140.2
|
1.0
|
|
H191
|
B:AI4201
|
4.3
|
147.6
|
1.0
|
|
NE
|
B:ARG119
|
4.4
|
102.8
|
1.0
|
|
H081
|
B:AI4201
|
4.4
|
129.8
|
1.0
|
|
CB
|
K:ILE71
|
4.4
|
95.3
|
1.0
|
|
C06
|
B:AI4201
|
4.4
|
116.7
|
1.0
|
|
HB3
|
K:SER72
|
4.5
|
104.0
|
1.0
|
|
HE
|
B:ARG119
|
4.5
|
123.6
|
1.0
|
|
C21
|
B:AI4201
|
4.6
|
114.4
|
1.0
|
|
C04
|
B:AI4201
|
4.6
|
113.8
|
1.0
|
|
HD12
|
K:ILE146
|
4.6
|
108.5
|
1.0
|
|
N07
|
B:AI4201
|
4.7
|
105.1
|
1.0
|
|
HB
|
K:ILE146
|
4.8
|
90.3
|
1.0
|
|
N22
|
B:AI4201
|
4.8
|
114.1
|
1.0
|
|
HA
|
K:SER72
|
4.8
|
102.0
|
1.0
|
|
CD1
|
K:ILE71
|
4.9
|
96.3
|
1.0
|
|
H
|
K:SER72
|
4.9
|
105.6
|
1.0
|
|
HE2
|
B:MET95
|
4.9
|
131.1
|
1.0
|
|
CZ
|
B:ARG119
|
4.9
|
108.9
|
1.0
|
|
C1
|
c:BEZ1
|
5.0
|
97.4
|
1.0
|
|
N
|
K:SER72
|
5.0
|
87.8
|
1.0
|
|
HH11
|
B:ARG119
|
5.0
|
136.1
|
1.0
|
|
Fluorine binding site 2 out
of 14 in 7x8x
Go back to
Fluorine Binding Sites List in 7x8x
Fluorine binding site 2 out
of 14 in the Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
R:F201
b:94.2
occ:1.00
|
F23
|
R:AI4201
|
0.0
|
94.2
|
1.0
|
|
C15
|
R:AI4201
|
1.4
|
98.4
|
1.0
|
|
HD13
|
Y:ILE146
|
2.4
|
93.8
|
1.0
|
|
C14
|
R:AI4201
|
2.4
|
101.6
|
1.0
|
|
C16
|
R:AI4201
|
2.4
|
98.9
|
1.0
|
|
HD11
|
Y:ILE146
|
2.5
|
93.8
|
1.0
|
|
CD1
|
Y:ILE146
|
2.8
|
78.0
|
1.0
|
|
O13
|
R:AI4201
|
2.9
|
102.7
|
1.0
|
|
C10
|
R:AI4201
|
3.0
|
98.6
|
1.0
|
|
HG12
|
Y:ILE146
|
3.1
|
90.2
|
1.0
|
|
HG21
|
Y:ILE146
|
3.1
|
85.9
|
1.0
|
|
H201
|
R:AI4201
|
3.1
|
117.6
|
1.0
|
|
N09
|
R:AI4201
|
3.1
|
100.9
|
1.0
|
|
H2
|
v:BEZ1
|
3.1
|
112.3
|
1.0
|
|
C20
|
R:AI4201
|
3.1
|
97.8
|
1.0
|
|
H3
|
v:BEZ1
|
3.4
|
116.5
|
1.0
|
|
HB
|
Y:ILE71
|
3.4
|
103.4
|
1.0
|
|
CG1
|
Y:ILE146
|
3.4
|
75.0
|
1.0
|
|
HG22
|
Y:ILE71
|
3.5
|
106.9
|
1.0
|
|
HD12
|
Y:ILE146
|
3.6
|
93.8
|
1.0
|
|
C19
|
R:AI4201
|
3.7
|
100.2
|
1.0
|
|
C17
|
R:AI4201
|
3.7
|
100.2
|
1.0
|
|
HG21
|
Y:ILE71
|
3.7
|
106.9
|
1.0
|
|
C2
|
v:BEZ1
|
3.8
|
93.4
|
1.0
|
|
CG2
|
Y:ILE146
|
3.9
|
72.6
|
1.0
|
|
C3
|
v:BEZ1
|
3.9
|
96.9
|
1.0
|
|
HG23
|
Y:ILE146
|
3.9
|
85.9
|
1.0
|
|
CG2
|
Y:ILE71
|
4.0
|
88.9
|
1.0
|
|
C05
|
R:AI4201
|
4.0
|
102.2
|
1.0
|
|
HD12
|
Y:ILE71
|
4.0
|
106.4
|
1.0
|
|
C08
|
R:AI4201
|
4.0
|
97.4
|
1.0
|
|
CB
|
Y:ILE71
|
4.2
|
86.0
|
1.0
|
|
HG13
|
Y:ILE146
|
4.2
|
90.2
|
1.0
|
|
C18
|
R:AI4201
|
4.2
|
96.4
|
1.0
|
|
CB
|
Y:ILE146
|
4.3
|
72.1
|
1.0
|
|
H081
|
R:AI4201
|
4.4
|
117.2
|
1.0
|
|
H191
|
R:AI4201
|
4.4
|
120.5
|
1.0
|
|
C21
|
R:AI4201
|
4.4
|
104.9
|
1.0
|
|
HD3
|
R:ARG119
|
4.5
|
112.2
|
1.0
|
|
H061
|
R:AI4201
|
4.5
|
133.2
|
1.0
|
|
C06
|
R:AI4201
|
4.6
|
110.8
|
1.0
|
|
HG22
|
Y:ILE146
|
4.7
|
85.9
|
1.0
|
|
N22
|
R:AI4201
|
4.7
|
96.9
|
1.0
|
|
N07
|
R:AI4201
|
4.7
|
97.7
|
1.0
|
|
C04
|
R:AI4201
|
4.7
|
106.8
|
1.0
|
|
HB3
|
Y:SER72
|
4.7
|
101.2
|
1.0
|
|
H
|
Y:SER72
|
4.7
|
95.0
|
1.0
|
|
CD1
|
Y:ILE71
|
4.7
|
88.5
|
1.0
|
|
HD13
|
Y:ILE71
|
4.8
|
106.4
|
1.0
|
|
HB
|
Y:ILE146
|
4.8
|
85.3
|
1.0
|
|
HA
|
Y:SER72
|
4.8
|
96.2
|
1.0
|
|
N
|
Y:SER72
|
4.8
|
79.0
|
1.0
|
|
HG23
|
Y:ILE71
|
4.9
|
106.9
|
1.0
|
|
Fluorine binding site 3 out
of 14 in 7x8x
Go back to
Fluorine Binding Sites List in 7x8x
Fluorine binding site 3 out
of 14 in the Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:F301
b:102.8
occ:1.00
|
F23
|
F:AI4301
|
0.0
|
102.8
|
1.0
|
|
C15
|
F:AI4301
|
1.3
|
100.8
|
1.0
|
|
C14
|
F:AI4301
|
2.3
|
104.0
|
1.0
|
|
HD13
|
M:ILE146
|
2.3
|
95.3
|
1.0
|
|
C16
|
F:AI4301
|
2.5
|
107.5
|
1.0
|
|
O13
|
F:AI4301
|
2.7
|
96.7
|
1.0
|
|
HD11
|
M:ILE146
|
2.8
|
95.3
|
1.0
|
|
H2
|
h:BEZ1
|
2.9
|
119.7
|
1.0
|
|
CD1
|
M:ILE146
|
2.9
|
79.3
|
1.0
|
|
HG23
|
M:ILE146
|
3.0
|
78.0
|
1.0
|
|
C10
|
F:AI4301
|
3.0
|
96.6
|
1.0
|
|
N09
|
F:AI4301
|
3.1
|
101.7
|
1.0
|
|
H201
|
F:AI4301
|
3.1
|
124.7
|
1.0
|
|
C20
|
F:AI4301
|
3.2
|
103.7
|
1.0
|
|
HB
|
M:ILE71
|
3.2
|
80.3
|
1.0
|
|
HG21
|
M:ILE71
|
3.2
|
81.4
|
1.0
|
|
HG12
|
M:ILE146
|
3.3
|
85.4
|
1.0
|
|
H3
|
h:BEZ1
|
3.3
|
121.8
|
1.0
|
|
HG22
|
M:ILE71
|
3.4
|
81.4
|
1.0
|
|
HG21
|
M:ILE146
|
3.5
|
78.0
|
1.0
|
|
C19
|
F:AI4301
|
3.6
|
112.6
|
1.0
|
|
C2
|
h:BEZ1
|
3.6
|
99.5
|
1.0
|
|
CG1
|
M:ILE146
|
3.6
|
71.0
|
1.0
|
|
CG2
|
M:ILE71
|
3.7
|
67.7
|
1.0
|
|
CG2
|
M:ILE146
|
3.7
|
64.8
|
1.0
|
|
C17
|
F:AI4301
|
3.7
|
110.0
|
1.0
|
|
HD12
|
M:ILE146
|
3.7
|
95.3
|
1.0
|
|
HD12
|
M:ILE71
|
3.8
|
97.5
|
1.0
|
|
C3
|
h:BEZ1
|
3.8
|
101.3
|
1.0
|
|
CB
|
M:ILE71
|
3.9
|
66.7
|
1.0
|
|
C05
|
F:AI4301
|
4.1
|
111.6
|
1.0
|
|
C08
|
F:AI4301
|
4.1
|
103.0
|
1.0
|
|
C18
|
F:AI4301
|
4.1
|
105.7
|
1.0
|
|
H191
|
F:AI4301
|
4.3
|
135.4
|
1.0
|
|
CB
|
M:ILE146
|
4.3
|
69.1
|
1.0
|
|
HD3
|
D:ARG119
|
4.4
|
113.5
|
1.0
|
|
HG13
|
M:ILE146
|
4.4
|
85.4
|
1.0
|
|
HG22
|
M:ILE146
|
4.5
|
78.0
|
1.0
|
|
HD13
|
M:ILE71
|
4.5
|
97.5
|
1.0
|
|
C21
|
F:AI4301
|
4.5
|
102.7
|
1.0
|
|
CD1
|
M:ILE71
|
4.5
|
81.0
|
1.0
|
|
H081
|
F:AI4301
|
4.5
|
123.9
|
1.0
|
|
H061
|
F:AI4301
|
4.6
|
146.3
|
1.0
|
|
HG23
|
M:ILE71
|
4.6
|
81.4
|
1.0
|
|
HA
|
M:SER72
|
4.6
|
91.1
|
1.0
|
|
H
|
M:SER72
|
4.6
|
90.4
|
1.0
|
|
N
|
M:SER72
|
4.7
|
75.1
|
1.0
|
|
N22
|
F:AI4301
|
4.7
|
102.8
|
1.0
|
|
HB3
|
M:SER72
|
4.7
|
91.5
|
1.0
|
|
CG1
|
M:ILE71
|
4.8
|
81.1
|
1.0
|
|
C06
|
F:AI4301
|
4.8
|
121.7
|
1.0
|
|
C1
|
h:BEZ1
|
4.8
|
87.8
|
1.0
|
|
N07
|
F:AI4301
|
4.9
|
109.9
|
1.0
|
|
C
|
M:ILE71
|
4.9
|
77.7
|
1.0
|
|
C04
|
F:AI4301
|
4.9
|
114.7
|
1.0
|
|
HB
|
M:ILE146
|
4.9
|
83.2
|
1.0
|
|
Fluorine binding site 4 out
of 14 in 7x8x
Go back to
Fluorine Binding Sites List in 7x8x
Fluorine binding site 4 out
of 14 in the Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
I:F201
b:106.3
occ:1.00
|
F23
|
I:AI4201
|
0.0
|
106.3
|
1.0
|
|
C15
|
I:AI4201
|
1.3
|
105.3
|
1.0
|
|
HD13
|
D:ILE146
|
2.2
|
108.6
|
1.0
|
|
C14
|
I:AI4201
|
2.4
|
109.8
|
1.0
|
|
C16
|
I:AI4201
|
2.4
|
108.5
|
1.0
|
|
HD11
|
D:ILE146
|
2.8
|
108.6
|
1.0
|
|
HG22
|
D:ILE71
|
2.8
|
100.5
|
1.0
|
|
CD1
|
D:ILE146
|
2.9
|
90.3
|
1.0
|
|
HG12
|
D:ILE146
|
2.9
|
97.9
|
1.0
|
|
O13
|
I:AI4201
|
2.9
|
115.8
|
1.0
|
|
HG21
|
D:ILE146
|
3.0
|
85.7
|
1.0
|
|
H201
|
I:AI4201
|
3.1
|
130.6
|
1.0
|
|
C20
|
I:AI4201
|
3.1
|
108.6
|
1.0
|
|
HG23
|
D:ILE146
|
3.1
|
85.7
|
1.0
|
|
H2
|
j:BEZ1
|
3.1
|
118.4
|
1.0
|
|
HG21
|
D:ILE71
|
3.3
|
100.5
|
1.0
|
|
CG1
|
D:ILE146
|
3.3
|
81.4
|
1.0
|
|
C10
|
I:AI4201
|
3.4
|
113.3
|
1.0
|
|
CG2
|
D:ILE71
|
3.4
|
83.5
|
1.0
|
|
CG2
|
D:ILE146
|
3.5
|
71.2
|
1.0
|
|
N09
|
I:AI4201
|
3.5
|
114.3
|
1.0
|
|
HB
|
D:ILE71
|
3.5
|
101.4
|
1.0
|
|
H3
|
j:BEZ1
|
3.5
|
118.3
|
1.0
|
|
HD12
|
D:ILE71
|
3.6
|
93.4
|
1.0
|
|
C19
|
I:AI4201
|
3.6
|
114.6
|
1.0
|
|
C17
|
I:AI4201
|
3.7
|
112.5
|
1.0
|
|
HD12
|
D:ILE146
|
3.7
|
108.6
|
1.0
|
|
C2
|
j:BEZ1
|
3.8
|
98.5
|
1.0
|
|
HD3
|
I:ARG119
|
3.9
|
115.5
|
1.0
|
|
CB
|
D:ILE71
|
4.0
|
84.3
|
1.0
|
|
C3
|
j:BEZ1
|
4.0
|
98.4
|
1.0
|
|
CB
|
D:ILE146
|
4.1
|
74.0
|
1.0
|
|
C18
|
I:AI4201
|
4.1
|
116.3
|
1.0
|
|
HG13
|
D:ILE146
|
4.2
|
97.9
|
1.0
|
|
HG23
|
D:ILE71
|
4.3
|
100.5
|
1.0
|
|
HG22
|
D:ILE146
|
4.3
|
85.7
|
1.0
|
|
HD2
|
I:ARG119
|
4.4
|
115.5
|
1.0
|
|
CD1
|
D:ILE71
|
4.4
|
77.6
|
1.0
|
|
H191
|
I:AI4201
|
4.4
|
137.8
|
1.0
|
|
HD13
|
D:ILE71
|
4.4
|
93.4
|
1.0
|
|
C21
|
I:AI4201
|
4.4
|
108.8
|
1.0
|
|
C05
|
I:AI4201
|
4.5
|
113.4
|
1.0
|
|
C08
|
I:AI4201
|
4.5
|
104.4
|
1.0
|
|
CD
|
I:ARG119
|
4.6
|
96.0
|
1.0
|
|
N22
|
I:AI4201
|
4.6
|
104.6
|
1.0
|
|
HB
|
D:ILE146
|
4.7
|
89.0
|
1.0
|
|
HA
|
D:SER72
|
4.7
|
97.4
|
1.0
|
|
N
|
D:SER72
|
4.8
|
75.7
|
1.0
|
|
H
|
D:SER72
|
4.8
|
91.1
|
1.0
|
|
CG1
|
D:ILE71
|
4.8
|
81.8
|
1.0
|
|
HB3
|
D:SER72
|
4.9
|
97.0
|
1.0
|
|
HA
|
D:ILE146
|
4.9
|
90.4
|
1.0
|
|
C
|
D:ILE71
|
4.9
|
76.7
|
1.0
|
|
H081
|
I:AI4201
|
4.9
|
125.5
|
1.0
|
|
H061
|
I:AI4201
|
5.0
|
134.4
|
1.0
|
|
Fluorine binding site 5 out
of 14 in 7x8x
Go back to
Fluorine Binding Sites List in 7x8x
Fluorine binding site 5 out
of 14 in the Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
U:F201
b:111.2
occ:1.00
|
F23
|
U:AI4201
|
0.0
|
111.2
|
1.0
|
|
C15
|
U:AI4201
|
1.3
|
108.2
|
1.0
|
|
HD13
|
R:ILE146
|
2.3
|
131.5
|
1.0
|
|
C16
|
U:AI4201
|
2.4
|
109.5
|
1.0
|
|
C14
|
U:AI4201
|
2.4
|
112.0
|
1.0
|
|
HD11
|
R:ILE146
|
2.5
|
131.5
|
1.0
|
|
CD1
|
R:ILE146
|
2.8
|
109.4
|
1.0
|
|
O13
|
U:AI4201
|
2.9
|
115.5
|
1.0
|
|
N09
|
U:AI4201
|
3.0
|
116.0
|
1.0
|
|
HG12
|
R:ILE146
|
3.0
|
117.5
|
1.0
|
|
H201
|
U:AI4201
|
3.0
|
133.4
|
1.0
|
|
C10
|
U:AI4201
|
3.0
|
117.4
|
1.0
|
|
C20
|
U:AI4201
|
3.1
|
111.0
|
1.0
|
|
HG21
|
R:ILE71
|
3.2
|
112.5
|
1.0
|
|
HG21
|
R:ILE146
|
3.2
|
111.3
|
1.0
|
|
CG1
|
R:ILE146
|
3.4
|
97.7
|
1.0
|
|
HD3
|
U:ARG119
|
3.5
|
126.4
|
1.0
|
|
H2
|
x:BEZ1
|
3.5
|
133.1
|
1.0
|
|
HD12
|
R:ILE146
|
3.6
|
131.5
|
1.0
|
|
HG23
|
R:ILE146
|
3.6
|
111.3
|
1.0
|
|
C19
|
U:AI4201
|
3.7
|
112.5
|
1.0
|
|
C17
|
U:AI4201
|
3.7
|
114.4
|
1.0
|
|
HB
|
R:ILE71
|
3.8
|
111.9
|
1.0
|
|
CG2
|
R:ILE146
|
3.8
|
92.6
|
1.0
|
|
HG22
|
R:ILE71
|
3.8
|
112.5
|
1.0
|
|
H3
|
x:BEZ1
|
3.8
|
126.2
|
1.0
|
|
CG2
|
R:ILE71
|
3.9
|
93.6
|
1.0
|
|
C08
|
U:AI4201
|
3.9
|
115.6
|
1.0
|
|
HD12
|
R:ILE71
|
3.9
|
114.9
|
1.0
|
|
HD2
|
U:ARG119
|
4.0
|
126.4
|
1.0
|
|
C05
|
U:AI4201
|
4.0
|
124.9
|
1.0
|
|
C18
|
U:AI4201
|
4.1
|
116.5
|
1.0
|
|
CD
|
U:ARG119
|
4.1
|
105.1
|
1.0
|
|
HG13
|
R:ILE146
|
4.2
|
117.5
|
1.0
|
|
C2
|
x:BEZ1
|
4.2
|
110.8
|
1.0
|
|
CB
|
R:ILE146
|
4.3
|
90.8
|
1.0
|
|
H081
|
U:AI4201
|
4.3
|
139.0
|
1.0
|
|
CB
|
R:ILE71
|
4.3
|
93.0
|
1.0
|
|
C3
|
x:BEZ1
|
4.4
|
104.9
|
1.0
|
|
C21
|
U:AI4201
|
4.4
|
104.9
|
1.0
|
|
H191
|
U:AI4201
|
4.4
|
135.2
|
1.0
|
|
NE
|
U:ARG119
|
4.6
|
105.9
|
1.0
|
|
N22
|
U:AI4201
|
4.6
|
103.6
|
1.0
|
|
N07
|
U:AI4201
|
4.6
|
120.1
|
1.0
|
|
HG22
|
R:ILE146
|
4.7
|
111.3
|
1.0
|
|
CD1
|
R:ILE71
|
4.7
|
95.5
|
1.0
|
|
HG23
|
R:ILE71
|
4.7
|
112.5
|
1.0
|
|
HD13
|
R:ILE71
|
4.7
|
114.9
|
1.0
|
|
HE
|
U:ARG119
|
4.7
|
127.3
|
1.0
|
|
C04
|
U:AI4201
|
4.7
|
125.2
|
1.0
|
|
H061
|
U:AI4201
|
4.8
|
153.9
|
1.0
|
|
HB
|
R:ILE146
|
4.8
|
109.1
|
1.0
|
|
C06
|
U:AI4201
|
4.8
|
128.1
|
1.0
|
|
HA
|
R:SER72
|
4.9
|
104.1
|
1.0
|
|
HB3
|
R:SER72
|
4.9
|
109.5
|
1.0
|
|
Fluorine binding site 6 out
of 14 in 7x8x
Go back to
Fluorine Binding Sites List in 7x8x
Fluorine binding site 6 out
of 14 in the Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
V:F301
b:112.4
occ:1.00
|
F23
|
V:AI4301
|
0.0
|
112.4
|
1.0
|
|
C15
|
V:AI4301
|
1.3
|
103.8
|
1.0
|
|
HG12
|
W:ILE146
|
2.3
|
105.5
|
1.0
|
|
C16
|
V:AI4301
|
2.3
|
102.0
|
1.0
|
|
C14
|
V:AI4301
|
2.3
|
108.4
|
1.0
|
|
HG13
|
W:ILE146
|
2.6
|
105.5
|
1.0
|
|
O13
|
V:AI4301
|
2.8
|
104.3
|
1.0
|
|
CG1
|
W:ILE146
|
2.8
|
87.7
|
1.0
|
|
H201
|
V:AI4301
|
2.9
|
129.7
|
1.0
|
|
C20
|
V:AI4301
|
3.0
|
107.9
|
1.0
|
|
HG22
|
W:ILE71
|
3.0
|
116.2
|
1.0
|
|
HG21
|
W:ILE71
|
3.1
|
116.2
|
1.0
|
|
H2
|
r:BEZ1
|
3.1
|
124.1
|
1.0
|
|
C10
|
V:AI4301
|
3.2
|
111.4
|
1.0
|
|
N09
|
V:AI4301
|
3.3
|
109.6
|
1.0
|
|
H3
|
r:BEZ1
|
3.3
|
125.0
|
1.0
|
|
HD11
|
W:ILE146
|
3.4
|
103.0
|
1.0
|
|
HG21
|
W:ILE146
|
3.4
|
83.8
|
1.0
|
|
CG2
|
W:ILE71
|
3.5
|
96.7
|
1.0
|
|
HB
|
W:ILE71
|
3.6
|
107.8
|
1.0
|
|
C17
|
V:AI4301
|
3.6
|
111.4
|
1.0
|
|
C19
|
V:AI4301
|
3.6
|
110.5
|
1.0
|
|
HD12
|
W:ILE71
|
3.6
|
105.0
|
1.0
|
|
CD1
|
W:ILE146
|
3.7
|
85.6
|
1.0
|
|
HD2
|
P:ARG119
|
3.8
|
120.9
|
1.0
|
|
C2
|
r:BEZ1
|
3.8
|
103.2
|
1.0
|
|
C3
|
r:BEZ1
|
3.9
|
104.0
|
1.0
|
|
CG2
|
W:ILE146
|
4.0
|
69.6
|
1.0
|
|
HG23
|
W:ILE146
|
4.0
|
83.8
|
1.0
|
|
HD13
|
W:ILE146
|
4.1
|
103.0
|
1.0
|
|
CB
|
W:ILE146
|
4.1
|
70.8
|
1.0
|
|
CB
|
W:ILE71
|
4.1
|
89.6
|
1.0
|
|
C18
|
V:AI4301
|
4.1
|
109.1
|
1.0
|
|
C05
|
V:AI4301
|
4.2
|
113.6
|
1.0
|
|
C08
|
V:AI4301
|
4.3
|
105.9
|
1.0
|
|
C21
|
V:AI4301
|
4.3
|
113.7
|
1.0
|
|
HG23
|
W:ILE71
|
4.3
|
116.2
|
1.0
|
|
HD13
|
W:ILE71
|
4.3
|
105.0
|
1.0
|
|
H191
|
V:AI4301
|
4.4
|
132.8
|
1.0
|
|
CD1
|
W:ILE71
|
4.4
|
87.3
|
1.0
|
|
HD12
|
W:ILE146
|
4.5
|
103.0
|
1.0
|
|
N22
|
V:AI4301
|
4.5
|
116.0
|
1.0
|
|
CD
|
P:ARG119
|
4.6
|
100.5
|
1.0
|
|
HB
|
W:ILE146
|
4.6
|
85.2
|
1.0
|
|
H061
|
V:AI4301
|
4.7
|
133.0
|
1.0
|
|
H081
|
V:AI4301
|
4.7
|
127.3
|
1.0
|
|
HB3
|
W:SER72
|
4.7
|
104.8
|
1.0
|
|
HD3
|
P:ARG119
|
4.8
|
120.9
|
1.0
|
|
NE
|
P:ARG119
|
4.8
|
106.2
|
1.0
|
|
HA
|
W:ILE146
|
4.8
|
87.7
|
1.0
|
|
CG1
|
W:ILE71
|
4.8
|
91.0
|
1.0
|
|
C06
|
V:AI4301
|
4.9
|
110.7
|
1.0
|
|
HG22
|
W:ILE146
|
4.9
|
83.8
|
1.0
|
|
HH11
|
P:ARG119
|
4.9
|
143.7
|
1.0
|
|
HA
|
W:SER72
|
4.9
|
109.2
|
1.0
|
|
H
|
W:SER72
|
4.9
|
114.0
|
1.0
|
|
Fluorine binding site 7 out
of 14 in 7x8x
Go back to
Fluorine Binding Sites List in 7x8x
Fluorine binding site 7 out
of 14 in the Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
K:F201
b:123.2
occ:1.00
|
F23
|
K:AI4201
|
0.0
|
123.2
|
1.0
|
|
C15
|
K:AI4201
|
1.3
|
120.9
|
1.0
|
|
C14
|
K:AI4201
|
2.3
|
124.9
|
1.0
|
|
C16
|
K:AI4201
|
2.4
|
119.3
|
1.0
|
|
HD13
|
N:ILE146
|
2.5
|
113.5
|
1.0
|
|
HD11
|
N:ILE146
|
2.6
|
113.5
|
1.0
|
|
O13
|
K:AI4201
|
2.7
|
126.0
|
1.0
|
|
C10
|
K:AI4201
|
2.7
|
121.2
|
1.0
|
|
N09
|
K:AI4201
|
2.8
|
114.2
|
1.0
|
|
CD1
|
N:ILE146
|
2.9
|
94.4
|
1.0
|
|
H201
|
K:AI4201
|
3.0
|
141.0
|
1.0
|
|
C20
|
K:AI4201
|
3.0
|
117.3
|
1.0
|
|
HG12
|
N:ILE146
|
3.2
|
97.1
|
1.0
|
|
HG21
|
N:ILE146
|
3.3
|
95.8
|
1.0
|
|
H2
|
p:BEZ1
|
3.4
|
114.5
|
1.0
|
|
CG1
|
N:ILE146
|
3.6
|
80.7
|
1.0
|
|
C17
|
K:AI4201
|
3.6
|
119.7
|
1.0
|
|
C19
|
K:AI4201
|
3.6
|
121.9
|
1.0
|
|
C05
|
K:AI4201
|
3.7
|
128.9
|
1.0
|
|
HB
|
N:ILE71
|
3.7
|
99.8
|
1.0
|
|
C08
|
K:AI4201
|
3.7
|
116.8
|
1.0
|
|
HG21
|
N:ILE71
|
3.7
|
113.3
|
1.0
|
|
HD12
|
N:ILE146
|
3.7
|
113.5
|
1.0
|
|
H3
|
p:BEZ1
|
3.9
|
112.0
|
1.0
|
|
HG23
|
N:ILE146
|
3.9
|
95.8
|
1.0
|
|
HG3
|
K:ARG119
|
4.0
|
122.0
|
1.0
|
|
CG2
|
N:ILE146
|
4.0
|
79.6
|
1.0
|
|
HG22
|
N:ILE71
|
4.1
|
113.3
|
1.0
|
|
C18
|
K:AI4201
|
4.1
|
118.6
|
1.0
|
|
H081
|
K:AI4201
|
4.2
|
140.5
|
1.0
|
|
C2
|
p:BEZ1
|
4.2
|
95.2
|
1.0
|
|
CG2
|
N:ILE71
|
4.2
|
94.2
|
1.0
|
|
HD12
|
N:ILE71
|
4.3
|
99.1
|
1.0
|
|
H061
|
K:AI4201
|
4.3
|
159.9
|
1.0
|
|
HG13
|
N:ILE146
|
4.3
|
97.1
|
1.0
|
|
C21
|
K:AI4201
|
4.3
|
123.6
|
1.0
|
|
C06
|
K:AI4201
|
4.4
|
133.1
|
1.0
|
|
H191
|
K:AI4201
|
4.4
|
146.5
|
1.0
|
|
CB
|
N:ILE146
|
4.4
|
81.9
|
1.0
|
|
C04
|
K:AI4201
|
4.4
|
127.0
|
1.0
|
|
C3
|
p:BEZ1
|
4.4
|
93.2
|
1.0
|
|
N07
|
K:AI4201
|
4.4
|
118.9
|
1.0
|
|
CB
|
N:ILE71
|
4.4
|
83.0
|
1.0
|
|
N22
|
K:AI4201
|
4.6
|
121.5
|
1.0
|
|
HE
|
K:ARG119
|
4.7
|
127.5
|
1.0
|
|
HB3
|
N:SER72
|
4.7
|
109.0
|
1.0
|
|
HH21
|
K:ARG119
|
4.8
|
126.1
|
1.0
|
|
HG22
|
N:ILE146
|
4.9
|
95.8
|
1.0
|
|
H
|
N:SER72
|
4.9
|
99.1
|
1.0
|
|
HB
|
N:ILE146
|
4.9
|
98.5
|
1.0
|
|
NE
|
K:ARG119
|
4.9
|
106.1
|
1.0
|
|
HA
|
N:SER72
|
4.9
|
98.9
|
1.0
|
|
CG
|
K:ARG119
|
4.9
|
101.4
|
1.0
|
|
N
|
N:SER72
|
5.0
|
82.4
|
1.0
|
|
Fluorine binding site 8 out
of 14 in 7x8x
Go back to
Fluorine Binding Sites List in 7x8x
Fluorine binding site 8 out
of 14 in the Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
W:F201
b:123.1
occ:1.00
|
F23
|
W:AI4201
|
0.0
|
123.1
|
1.0
|
|
C15
|
W:AI4201
|
1.4
|
125.7
|
1.0
|
|
C14
|
W:AI4201
|
2.3
|
119.7
|
1.0
|
|
HD13
|
Z:ILE146
|
2.4
|
126.8
|
1.0
|
|
C16
|
W:AI4201
|
2.5
|
125.5
|
1.0
|
|
HD11
|
Z:ILE146
|
2.6
|
126.8
|
1.0
|
|
O13
|
W:AI4201
|
2.8
|
118.3
|
1.0
|
|
CD1
|
Z:ILE146
|
2.9
|
105.5
|
1.0
|
|
HB
|
Z:ILE71
|
2.9
|
102.1
|
1.0
|
|
C10
|
W:AI4201
|
3.0
|
122.7
|
1.0
|
|
HG21
|
Z:ILE71
|
3.1
|
110.2
|
1.0
|
|
HG12
|
Z:ILE146
|
3.1
|
113.1
|
1.0
|
|
N09
|
W:AI4201
|
3.1
|
119.4
|
1.0
|
|
HG22
|
Z:ILE71
|
3.2
|
110.2
|
1.0
|
|
H201
|
W:AI4201
|
3.2
|
134.4
|
1.0
|
|
C20
|
W:AI4201
|
3.2
|
111.8
|
1.0
|
|
HG21
|
Z:ILE146
|
3.3
|
111.2
|
1.0
|
|
H2
|
3:BEZ1
|
3.4
|
128.1
|
1.0
|
|
CG2
|
Z:ILE71
|
3.4
|
91.7
|
1.0
|
|
HD12
|
Z:ILE71
|
3.5
|
96.8
|
1.0
|
|
HG23
|
Z:ILE146
|
3.5
|
111.2
|
1.0
|
|
CG1
|
Z:ILE146
|
3.5
|
94.0
|
1.0
|
|
CB
|
Z:ILE71
|
3.6
|
84.9
|
1.0
|
|
H3
|
3:BEZ1
|
3.6
|
136.7
|
1.0
|
|
C19
|
W:AI4201
|
3.7
|
120.6
|
1.0
|
|
HD12
|
Z:ILE146
|
3.7
|
126.8
|
1.0
|
|
C17
|
W:AI4201
|
3.8
|
122.8
|
1.0
|
|
CG2
|
Z:ILE146
|
3.8
|
92.5
|
1.0
|
|
C05
|
W:AI4201
|
4.0
|
133.0
|
1.0
|
|
C2
|
3:BEZ1
|
4.0
|
106.5
|
1.0
|
|
C08
|
W:AI4201
|
4.1
|
120.5
|
1.0
|
|
C3
|
3:BEZ1
|
4.2
|
113.7
|
1.0
|
|
C18
|
W:AI4201
|
4.2
|
119.3
|
1.0
|
|
CD1
|
Z:ILE71
|
4.2
|
80.5
|
1.0
|
|
CB
|
Z:ILE146
|
4.3
|
88.6
|
1.0
|
|
HG13
|
Z:ILE146
|
4.3
|
113.1
|
1.0
|
|
HD13
|
Z:ILE71
|
4.4
|
96.8
|
1.0
|
|
H191
|
W:AI4201
|
4.4
|
145.0
|
1.0
|
|
HG23
|
Z:ILE71
|
4.4
|
110.2
|
1.0
|
|
CG1
|
Z:ILE71
|
4.5
|
85.2
|
1.0
|
|
H061
|
W:AI4201
|
4.5
|
158.7
|
1.0
|
|
C21
|
W:AI4201
|
4.5
|
118.3
|
1.0
|
|
H081
|
W:AI4201
|
4.5
|
144.8
|
1.0
|
|
H
|
Z:SER72
|
4.6
|
106.8
|
1.0
|
|
HG22
|
Z:ILE146
|
4.6
|
111.2
|
1.0
|
|
C06
|
W:AI4201
|
4.6
|
132.1
|
1.0
|
|
C04
|
W:AI4201
|
4.7
|
131.9
|
1.0
|
|
N
|
Z:SER72
|
4.8
|
88.8
|
1.0
|
|
HB3
|
Z:SER72
|
4.8
|
105.0
|
1.0
|
|
N22
|
W:AI4201
|
4.8
|
118.5
|
1.0
|
|
N07
|
W:AI4201
|
4.8
|
121.2
|
1.0
|
|
CA
|
Z:ILE71
|
4.8
|
85.2
|
1.0
|
|
HB
|
Z:ILE146
|
4.8
|
106.6
|
1.0
|
|
C
|
Z:ILE71
|
4.9
|
85.3
|
1.0
|
|
HG13
|
Z:ILE71
|
4.9
|
102.5
|
1.0
|
|
HG2
|
W:ARG119
|
4.9
|
119.9
|
1.0
|
|
Fluorine binding site 9 out
of 14 in 7x8x
Go back to
Fluorine Binding Sites List in 7x8x
Fluorine binding site 9 out
of 14 in the Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
M:F201
b:110.8
occ:1.00
|
F23
|
M:AI4201
|
0.0
|
110.8
|
1.0
|
|
C15
|
M:AI4201
|
1.4
|
109.3
|
1.0
|
|
HD13
|
B:ILE146
|
2.3
|
96.7
|
1.0
|
|
C14
|
M:AI4201
|
2.3
|
111.8
|
1.0
|
|
C16
|
M:AI4201
|
2.5
|
111.1
|
1.0
|
|
N09
|
M:AI4201
|
2.6
|
103.5
|
1.0
|
|
C10
|
M:AI4201
|
2.7
|
111.1
|
1.0
|
|
O13
|
M:AI4201
|
2.8
|
116.9
|
1.0
|
|
HG23
|
B:ILE146
|
2.9
|
86.1
|
1.0
|
|
HD11
|
B:ILE146
|
3.0
|
96.7
|
1.0
|
|
CD1
|
B:ILE146
|
3.0
|
80.4
|
1.0
|
|
H3
|
f:BEZ1
|
3.1
|
110.6
|
1.0
|
|
H201
|
M:AI4201
|
3.2
|
130.5
|
1.0
|
|
H2
|
f:BEZ1
|
3.2
|
113.0
|
1.0
|
|
C20
|
M:AI4201
|
3.2
|
108.5
|
1.0
|
|
HG12
|
B:ILE146
|
3.2
|
93.4
|
1.0
|
|
C08
|
M:AI4201
|
3.5
|
102.6
|
1.0
|
|
HD2
|
M:ARG119
|
3.6
|
118.1
|
1.0
|
|
HB
|
B:ILE71
|
3.6
|
98.9
|
1.0
|
|
C19
|
M:AI4201
|
3.6
|
108.8
|
1.0
|
|
CG1
|
B:ILE146
|
3.6
|
77.6
|
1.0
|
|
C17
|
M:AI4201
|
3.7
|
111.1
|
1.0
|
|
HG21
|
B:ILE146
|
3.7
|
86.1
|
1.0
|
|
CG2
|
B:ILE146
|
3.7
|
71.6
|
1.0
|
|
C3
|
f:BEZ1
|
3.8
|
92.0
|
1.0
|
|
C05
|
M:AI4201
|
3.8
|
114.3
|
1.0
|
|
C2
|
f:BEZ1
|
3.8
|
94.0
|
1.0
|
|
HD12
|
B:ILE146
|
3.8
|
96.7
|
1.0
|
|
HG21
|
B:ILE71
|
3.8
|
96.4
|
1.0
|
|
H081
|
M:AI4201
|
3.9
|
123.3
|
1.0
|
|
HG22
|
B:ILE71
|
4.0
|
96.4
|
1.0
|
|
C18
|
M:AI4201
|
4.1
|
108.5
|
1.0
|
|
CG2
|
B:ILE71
|
4.2
|
80.2
|
1.0
|
|
HD3
|
M:ARG119
|
4.2
|
118.1
|
1.0
|
|
HD12
|
B:ILE71
|
4.3
|
93.3
|
1.0
|
|
N07
|
M:AI4201
|
4.3
|
99.3
|
1.0
|
|
CD
|
M:ARG119
|
4.3
|
98.2
|
1.0
|
|
CB
|
B:ILE71
|
4.4
|
82.2
|
1.0
|
|
H191
|
M:AI4201
|
4.4
|
130.8
|
1.0
|
|
CB
|
B:ILE146
|
4.4
|
76.4
|
1.0
|
|
C04
|
M:AI4201
|
4.4
|
112.1
|
1.0
|
|
HG13
|
B:ILE146
|
4.4
|
93.4
|
1.0
|
|
HG22
|
B:ILE146
|
4.5
|
86.1
|
1.0
|
|
C21
|
M:AI4201
|
4.5
|
106.8
|
1.0
|
|
HB3
|
B:SER72
|
4.5
|
81.7
|
1.0
|
|
C06
|
M:AI4201
|
4.6
|
107.9
|
1.0
|
|
H061
|
M:AI4201
|
4.6
|
129.7
|
1.0
|
|
NE
|
M:ARG119
|
4.6
|
100.5
|
1.0
|
|
N22
|
M:AI4201
|
4.7
|
106.0
|
1.0
|
|
HE
|
M:ARG119
|
4.7
|
120.8
|
1.0
|
|
H
|
B:SER72
|
4.8
|
92.9
|
1.0
|
|
HA
|
B:SER72
|
4.9
|
87.0
|
1.0
|
|
N
|
B:SER72
|
4.9
|
77.2
|
1.0
|
|
Fluorine binding site 10 out
of 14 in 7x8x
Go back to
Fluorine Binding Sites List in 7x8x
Fluorine binding site 10 out
of 14 in the Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
Y:F201
b:111.2
occ:1.00
|
F23
|
Y:AI4201
|
0.0
|
111.2
|
1.0
|
|
C15
|
Y:AI4201
|
1.3
|
105.2
|
1.0
|
|
C14
|
Y:AI4201
|
2.2
|
107.1
|
1.0
|
|
HD13
|
P:ILE146
|
2.4
|
94.3
|
1.0
|
|
C16
|
Y:AI4201
|
2.5
|
108.0
|
1.0
|
|
O13
|
Y:AI4201
|
2.6
|
113.2
|
1.0
|
|
HD11
|
P:ILE146
|
2.7
|
94.3
|
1.0
|
|
C10
|
Y:AI4201
|
2.7
|
106.4
|
1.0
|
|
N09
|
Y:AI4201
|
2.8
|
102.2
|
1.0
|
|
H3
|
t:BEZ1
|
2.9
|
115.5
|
1.0
|
|
CD1
|
P:ILE146
|
3.0
|
78.4
|
1.0
|
|
H2
|
t:BEZ1
|
3.2
|
119.1
|
1.0
|
|
H201
|
Y:AI4201
|
3.2
|
131.6
|
1.0
|
|
C20
|
Y:AI4201
|
3.2
|
109.5
|
1.0
|
|
HG12
|
P:ILE146
|
3.3
|
94.0
|
1.0
|
|
HG21
|
P:ILE146
|
3.4
|
90.3
|
1.0
|
|
HD2
|
Y:ARG119
|
3.5
|
120.3
|
1.0
|
|
C19
|
Y:AI4201
|
3.5
|
107.8
|
1.0
|
|
HG22
|
P:ILE71
|
3.6
|
103.1
|
1.0
|
|
HB
|
P:ILE71
|
3.6
|
98.4
|
1.0
|
|
C3
|
t:BEZ1
|
3.6
|
96.1
|
1.0
|
|
CG1
|
P:ILE146
|
3.6
|
78.1
|
1.0
|
|
C17
|
Y:AI4201
|
3.7
|
109.1
|
1.0
|
|
HG21
|
P:ILE71
|
3.7
|
103.1
|
1.0
|
|
C08
|
Y:AI4201
|
3.7
|
103.3
|
1.0
|
|
C05
|
Y:AI4201
|
3.7
|
114.1
|
1.0
|
|
C2
|
t:BEZ1
|
3.7
|
99.0
|
1.0
|
|
HD12
|
P:ILE146
|
3.8
|
94.3
|
1.0
|
|
CG2
|
P:ILE71
|
4.0
|
85.7
|
1.0
|
|
C18
|
Y:AI4201
|
4.1
|
109.2
|
1.0
|
|
HD12
|
P:ILE71
|
4.1
|
103.5
|
1.0
|
|
H081
|
Y:AI4201
|
4.2
|
124.1
|
1.0
|
|
CG2
|
P:ILE146
|
4.2
|
75.0
|
1.0
|
|
CD
|
Y:ARG119
|
4.3
|
100.1
|
1.0
|
|
H191
|
Y:AI4201
|
4.3
|
129.6
|
1.0
|
|
CB
|
P:ILE71
|
4.3
|
81.8
|
1.0
|
|
HD3
|
Y:ARG119
|
4.4
|
120.3
|
1.0
|
|
HG23
|
P:ILE146
|
4.4
|
90.3
|
1.0
|
|
HG13
|
P:ILE146
|
4.4
|
94.0
|
1.0
|
|
H061
|
Y:AI4201
|
4.4
|
134.0
|
1.0
|
|
HB3
|
P:SER72
|
4.5
|
97.8
|
1.0
|
|
N07
|
Y:AI4201
|
4.5
|
106.4
|
1.0
|
|
CB
|
P:ILE146
|
4.5
|
81.5
|
1.0
|
|
C04
|
Y:AI4201
|
4.5
|
113.3
|
1.0
|
|
C06
|
Y:AI4201
|
4.5
|
111.5
|
1.0
|
|
C21
|
Y:AI4201
|
4.5
|
102.9
|
1.0
|
|
N22
|
Y:AI4201
|
4.7
|
103.0
|
1.0
|
|
HE
|
Y:ARG119
|
4.7
|
121.4
|
1.0
|
|
H
|
P:SER72
|
4.7
|
104.8
|
1.0
|
|
NE
|
Y:ARG119
|
4.7
|
101.0
|
1.0
|
|
N
|
P:SER72
|
4.8
|
87.2
|
1.0
|
|
HA
|
P:SER72
|
4.9
|
99.5
|
1.0
|
|
C4
|
t:BEZ1
|
4.9
|
93.2
|
1.0
|
|
HB
|
P:ILE146
|
4.9
|
98.0
|
1.0
|
|
HG23
|
P:ILE71
|
4.9
|
103.1
|
1.0
|
|
CD1
|
P:ILE71
|
5.0
|
86.0
|
1.0
|
|
Reference:
R.Bao,
Y.F.Luo,
Y.B.Zhu,
Y.Yang,
T.Yang.
Structural Insights Into Mycobacterium Tuberculosis CLPP1P2 Inhibition By Cediranib: Implications For Developing Antimicrobial Agents Targeting Clp Protease To Be Published.
Page generated: Tue Apr 25 19:48:01 2023
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