Fluorine in PDB 8pas: Crystal Structure of MAP4K1 with A Smol Inhibitor
Enzymatic activity of Crystal Structure of MAP4K1 with A Smol Inhibitor
All present enzymatic activity of Crystal Structure of MAP4K1 with A Smol Inhibitor:
2.7.11.1;
Protein crystallography data
The structure of Crystal Structure of MAP4K1 with A Smol Inhibitor, PDB code: 8pas
was solved by
A.Friberg,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
42.91 /
2.70
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
61.04,
100.056,
61.055,
90,
102.03,
90
|
R / Rfree (%)
|
22.8 /
30
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of MAP4K1 with A Smol Inhibitor
(pdb code 8pas). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the
Crystal Structure of MAP4K1 with A Smol Inhibitor, PDB code: 8pas:
Jump to Fluorine binding site number:
1;
2;
3;
4;
Fluorine binding site 1 out
of 4 in 8pas
Go back to
Fluorine Binding Sites List in 8pas
Fluorine binding site 1 out
of 4 in the Crystal Structure of MAP4K1 with A Smol Inhibitor
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Crystal Structure of MAP4K1 with A Smol Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1001
b:79.3
occ:1.00
|
F40
|
A:XOH1001
|
0.0
|
79.3
|
1.0
|
C39
|
A:XOH1001
|
1.4
|
77.5
|
1.0
|
C20
|
A:XOH1001
|
2.4
|
78.7
|
1.0
|
C38
|
A:XOH1001
|
2.5
|
77.5
|
1.0
|
O19
|
A:XOH1001
|
2.7
|
77.5
|
1.0
|
CD2
|
A:LEU144
|
3.1
|
69.1
|
1.0
|
C18
|
A:XOH1001
|
3.1
|
76.7
|
1.0
|
CD1
|
A:LEU144
|
3.4
|
71.1
|
1.0
|
C17
|
A:XOH1001
|
3.5
|
76.3
|
1.0
|
C21
|
A:XOH1001
|
3.7
|
78.3
|
1.0
|
C24
|
A:XOH1001
|
3.7
|
84.7
|
1.0
|
CG
|
A:LEU144
|
3.9
|
67.4
|
1.0
|
C41
|
A:XOH1001
|
3.9
|
75.6
|
1.0
|
N8
|
A:XOH1001
|
3.9
|
64.6
|
1.0
|
N
|
A:SER98
|
4.0
|
60.8
|
1.0
|
C9
|
A:XOH1001
|
4.1
|
64.3
|
1.0
|
O7
|
A:XOH1001
|
4.1
|
74.2
|
1.0
|
C23
|
A:XOH1001
|
4.2
|
80.4
|
1.0
|
C
|
A:GLY97
|
4.3
|
64.1
|
1.0
|
CB
|
A:SER98
|
4.3
|
60.8
|
1.0
|
C5
|
A:XOH1001
|
4.3
|
65.8
|
1.0
|
CA
|
A:GLY97
|
4.3
|
64.7
|
1.0
|
N6
|
A:XOH1001
|
4.3
|
64.8
|
1.0
|
N3
|
A:XOH1001
|
4.4
|
72.3
|
1.0
|
C11
|
A:XOH1001
|
4.5
|
74.5
|
1.0
|
C16
|
A:XOH1001
|
4.5
|
74.8
|
1.0
|
F22
|
A:XOH1001
|
4.6
|
86.6
|
1.0
|
CA
|
A:SER98
|
4.6
|
59.7
|
1.0
|
C10
|
A:XOH1001
|
4.6
|
68.6
|
1.0
|
C2
|
A:XOH1001
|
4.7
|
71.3
|
1.0
|
O
|
A:ALA141
|
4.7
|
61.2
|
1.0
|
C14
|
A:XOH1001
|
4.8
|
74.2
|
1.0
|
N25
|
A:XOH1001
|
4.8
|
89.9
|
1.0
|
CB
|
A:LEU144
|
5.0
|
65.7
|
1.0
|
O
|
A:GLY97
|
5.0
|
63.1
|
1.0
|
OD2
|
A:ASP101
|
5.0
|
72.2
|
1.0
|
|
Fluorine binding site 2 out
of 4 in 8pas
Go back to
Fluorine Binding Sites List in 8pas
Fluorine binding site 2 out
of 4 in the Crystal Structure of MAP4K1 with A Smol Inhibitor
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Crystal Structure of MAP4K1 with A Smol Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1001
b:86.6
occ:1.00
|
F22
|
A:XOH1001
|
0.0
|
86.6
|
1.0
|
C21
|
A:XOH1001
|
1.1
|
78.3
|
1.0
|
C23
|
A:XOH1001
|
2.2
|
80.4
|
1.0
|
C20
|
A:XOH1001
|
2.2
|
78.7
|
1.0
|
O19
|
A:XOH1001
|
2.7
|
77.5
|
1.0
|
CB
|
A:VAL31
|
3.4
|
94.7
|
1.0
|
CG1
|
A:VAL31
|
3.4
|
93.3
|
1.0
|
C24
|
A:XOH1001
|
3.4
|
84.7
|
1.0
|
CB
|
A:LEU23
|
3.4
|
92.6
|
1.0
|
C39
|
A:XOH1001
|
3.4
|
77.5
|
1.0
|
C18
|
A:XOH1001
|
3.6
|
76.7
|
1.0
|
N
|
A:GLY24
|
3.6
|
105.5
|
1.0
|
C17
|
A:XOH1001
|
3.8
|
76.3
|
1.0
|
C38
|
A:XOH1001
|
3.9
|
77.5
|
1.0
|
N6
|
A:XOH1001
|
3.9
|
64.8
|
1.0
|
C
|
A:LEU23
|
3.9
|
100.1
|
1.0
|
CA
|
A:GLY24
|
4.0
|
109.8
|
1.0
|
CG2
|
A:VAL31
|
4.1
|
93.4
|
1.0
|
CA
|
A:LEU23
|
4.3
|
96.3
|
1.0
|
N3
|
A:XOH1001
|
4.4
|
72.3
|
1.0
|
O
|
A:LEU23
|
4.5
|
99.3
|
1.0
|
O7
|
A:XOH1001
|
4.5
|
74.2
|
1.0
|
CG
|
A:LEU23
|
4.5
|
94.2
|
1.0
|
CD1
|
A:LEU23
|
4.6
|
93.3
|
1.0
|
CA
|
A:VAL31
|
4.6
|
97.1
|
1.0
|
N25
|
A:XOH1001
|
4.6
|
89.9
|
1.0
|
F40
|
A:XOH1001
|
4.6
|
79.3
|
1.0
|
O
|
A:GLY24
|
4.6
|
110.5
|
1.0
|
O
|
A:VAL31
|
4.7
|
92.4
|
1.0
|
C41
|
A:XOH1001
|
4.7
|
75.6
|
1.0
|
O27
|
A:XOH1001
|
4.7
|
92.4
|
1.0
|
C5
|
A:XOH1001
|
4.7
|
65.8
|
1.0
|
C
|
A:GLY24
|
4.7
|
113.2
|
1.0
|
C
|
A:VAL31
|
4.8
|
92.7
|
1.0
|
|
Fluorine binding site 3 out
of 4 in 8pas
Go back to
Fluorine Binding Sites List in 8pas
Fluorine binding site 3 out
of 4 in the Crystal Structure of MAP4K1 with A Smol Inhibitor
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Crystal Structure of MAP4K1 with A Smol Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1001
b:71.1
occ:1.00
|
F40
|
B:XOH1001
|
0.0
|
71.1
|
1.0
|
C39
|
B:XOH1001
|
1.4
|
68.2
|
1.0
|
C38
|
B:XOH1001
|
2.4
|
64.4
|
1.0
|
C20
|
B:XOH1001
|
2.4
|
72.2
|
1.0
|
O19
|
B:XOH1001
|
2.8
|
74.8
|
1.0
|
CD2
|
B:LEU144
|
3.2
|
68.0
|
1.0
|
C18
|
B:XOH1001
|
3.3
|
76.9
|
1.0
|
CD1
|
B:LEU144
|
3.6
|
65.0
|
1.0
|
C21
|
B:XOH1001
|
3.7
|
72.0
|
1.0
|
N8
|
B:XOH1001
|
3.7
|
61.9
|
1.0
|
C24
|
B:XOH1001
|
3.7
|
71.1
|
1.0
|
C17
|
B:XOH1001
|
3.8
|
77.1
|
1.0
|
C9
|
B:XOH1001
|
3.9
|
56.6
|
1.0
|
C41
|
B:XOH1001
|
4.0
|
74.9
|
1.0
|
O7
|
B:XOH1001
|
4.0
|
70.1
|
1.0
|
CG
|
B:LEU144
|
4.0
|
62.5
|
1.0
|
N
|
B:SER98
|
4.0
|
58.8
|
1.0
|
CB
|
B:SER98
|
4.2
|
58.3
|
1.0
|
C23
|
B:XOH1001
|
4.2
|
73.1
|
1.0
|
C5
|
B:XOH1001
|
4.3
|
59.7
|
1.0
|
C
|
B:GLY97
|
4.3
|
63.4
|
1.0
|
C10
|
B:XOH1001
|
4.3
|
57.7
|
1.0
|
CA
|
B:GLY97
|
4.4
|
65.7
|
1.0
|
N6
|
B:XOH1001
|
4.4
|
63.4
|
1.0
|
N3
|
B:XOH1001
|
4.5
|
68.3
|
1.0
|
C11
|
B:XOH1001
|
4.5
|
75.0
|
1.0
|
F22
|
B:XOH1001
|
4.6
|
70.6
|
1.0
|
O
|
B:ALA141
|
4.6
|
60.0
|
1.0
|
CA
|
B:SER98
|
4.6
|
56.1
|
1.0
|
C2
|
B:XOH1001
|
4.6
|
71.2
|
1.0
|
N25
|
B:XOH1001
|
4.7
|
81.1
|
1.0
|
C16
|
B:XOH1001
|
4.8
|
72.3
|
1.0
|
OD2
|
B:ASP101
|
4.9
|
78.2
|
1.0
|
OG
|
B:SER98
|
4.9
|
60.1
|
1.0
|
C14
|
B:XOH1001
|
4.9
|
73.0
|
1.0
|
|
Fluorine binding site 4 out
of 4 in 8pas
Go back to
Fluorine Binding Sites List in 8pas
Fluorine binding site 4 out
of 4 in the Crystal Structure of MAP4K1 with A Smol Inhibitor
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Crystal Structure of MAP4K1 with A Smol Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1001
b:70.6
occ:1.00
|
F22
|
B:XOH1001
|
0.0
|
70.6
|
1.0
|
C21
|
B:XOH1001
|
1.1
|
72.0
|
1.0
|
C20
|
B:XOH1001
|
2.1
|
72.2
|
1.0
|
C23
|
B:XOH1001
|
2.2
|
73.1
|
1.0
|
O19
|
B:XOH1001
|
2.6
|
74.8
|
1.0
|
CB
|
B:LEU23
|
3.2
|
94.1
|
1.0
|
C39
|
B:XOH1001
|
3.4
|
68.2
|
1.0
|
C24
|
B:XOH1001
|
3.4
|
71.1
|
1.0
|
CG1
|
B:VAL31
|
3.4
|
87.3
|
1.0
|
C18
|
B:XOH1001
|
3.5
|
76.9
|
1.0
|
CB
|
B:VAL31
|
3.5
|
87.9
|
1.0
|
C17
|
B:XOH1001
|
3.6
|
77.1
|
1.0
|
C38
|
B:XOH1001
|
3.8
|
64.4
|
1.0
|
N6
|
B:XOH1001
|
4.0
|
63.4
|
1.0
|
N
|
B:GLY24
|
4.1
|
110.8
|
1.0
|
CD1
|
B:LEU23
|
4.1
|
91.0
|
1.0
|
C
|
B:LEU23
|
4.1
|
105.6
|
1.0
|
CG2
|
B:VAL31
|
4.2
|
87.4
|
1.0
|
CG
|
B:LEU23
|
4.2
|
92.9
|
1.0
|
CA
|
B:LEU23
|
4.3
|
99.8
|
1.0
|
O7
|
B:XOH1001
|
4.4
|
70.1
|
1.0
|
F40
|
B:XOH1001
|
4.6
|
71.1
|
1.0
|
N3
|
B:XOH1001
|
4.6
|
68.3
|
1.0
|
C41
|
B:XOH1001
|
4.6
|
74.9
|
1.0
|
N25
|
B:XOH1001
|
4.6
|
81.1
|
1.0
|
O
|
B:LEU23
|
4.6
|
109.2
|
1.0
|
CA
|
B:VAL31
|
4.7
|
90.8
|
1.0
|
O27
|
B:XOH1001
|
4.7
|
93.5
|
1.0
|
O
|
B:VAL31
|
4.8
|
92.5
|
1.0
|
CA
|
B:GLY24
|
4.8
|
114.8
|
1.0
|
C5
|
B:XOH1001
|
4.8
|
59.7
|
1.0
|
C16
|
B:XOH1001
|
4.9
|
72.3
|
1.0
|
C
|
B:VAL31
|
4.9
|
89.3
|
1.0
|
O
|
B:GLY24
|
5.0
|
117.2
|
1.0
|
C
|
B:GLY24
|
5.0
|
119.3
|
1.0
|
|
Reference:
J.Mowat,
R.Carretero,
G.Leder,
N.Aiguabella Font,
R.Neuhaus,
S.Berndt,
J.Guenther,
A.Friberg,
M.Schaefer,
H.Briem,
M.Raschke,
H.Miyatake Ondozabal,
B.Buchmann,
U.Boemer,
I.Hartung,
R.Offringa.
Identification and Optimization of Azaindole Based MAP4K1 Inhibitors and the Discovery of Bay-405 To Be Published.
Page generated: Fri Aug 2 21:52:28 2024
|