Fluorine in PDB 4bmm: Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide
Enzymatic activity of Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide
All present enzymatic activity of Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide:
1.14.13.70;
Protein crystallography data
The structure of Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide, PDB code: 4bmm
was solved by
J.Y.Choi,
C.M.Calvet,
S.S.Gunatilleke,
W.R.Roush,
J.H.Mckerrow,
L.M.Podust,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
114.63 /
2.84
|
Space group
|
C 1 2 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
272.469,
66.452,
122.219,
90.00,
110.65,
90.00
|
R / Rfree (%)
|
18.908 /
29.005
|
Other elements in 4bmm:
The structure of Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide also contains other interesting chemical elements:
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Fluorine atom in the Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide
(pdb code 4bmm). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the
Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide, PDB code: 4bmm:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 12 in 4bmm
Go back to
Fluorine Binding Sites List in 4bmm
Fluorine binding site 1 out
of 12 in the Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide
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 Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1460
b:99.4
occ:1.00
|
F2
|
A:TU11460
|
0.0
|
99.4
|
1.0
|
C17
|
A:TU11460
|
1.3
|
81.1
|
1.0
|
C18
|
A:TU11460
|
2.4
|
73.6
|
1.0
|
C16
|
A:TU11460
|
2.4
|
77.8
|
1.0
|
CD
|
C:PRO222
|
2.9
|
81.4
|
1.0
|
CG
|
C:PRO222
|
3.2
|
82.2
|
1.0
|
C13
|
A:TU11460
|
3.6
|
66.0
|
1.0
|
C15
|
A:TU11460
|
3.6
|
73.5
|
1.0
|
O
|
A:PRO210
|
3.8
|
88.9
|
1.0
|
CB
|
C:PRO222
|
3.9
|
80.6
|
1.0
|
N
|
C:PRO222
|
4.0
|
80.2
|
1.0
|
C14
|
A:TU11460
|
4.1
|
70.5
|
1.0
|
CB
|
C:LEU221
|
4.3
|
77.8
|
1.0
|
CE2
|
A:PHE214
|
4.3
|
86.7
|
1.0
|
CE2
|
A:PHE48
|
4.6
|
67.1
|
1.0
|
CA
|
C:PRO222
|
4.7
|
78.5
|
1.0
|
CD1
|
C:LEU221
|
4.7
|
84.0
|
1.0
|
C
|
A:PRO210
|
4.8
|
75.3
|
1.0
|
CB
|
A:PRO210
|
4.8
|
70.2
|
1.0
|
C12
|
A:TU11460
|
4.8
|
57.9
|
1.0
|
CG
|
C:LEU221
|
4.9
|
80.0
|
1.0
|
C
|
C:LEU221
|
5.0
|
79.1
|
1.0
|
|
Fluorine binding site 2 out
of 12 in 4bmm
Go back to
Fluorine Binding Sites List in 4bmm
Fluorine binding site 2 out
of 12 in the Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide
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 Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1460
b:59.0
occ:1.00
|
F3
|
A:TU11460
|
0.0
|
59.0
|
1.0
|
C20
|
A:TU11460
|
1.3
|
57.2
|
1.0
|
C19
|
A:TU11460
|
2.4
|
58.5
|
1.0
|
C9
|
A:TU11460
|
2.4
|
56.5
|
1.0
|
N3
|
A:TU11460
|
2.9
|
53.7
|
1.0
|
C8
|
A:TU11460
|
3.0
|
56.8
|
1.0
|
C12
|
A:TU11460
|
3.6
|
57.9
|
1.0
|
C10
|
A:TU11460
|
3.7
|
56.5
|
1.0
|
C23
|
A:TU11460
|
4.0
|
56.5
|
1.0
|
O1
|
A:TU11460
|
4.1
|
61.5
|
1.0
|
C11
|
A:TU11460
|
4.1
|
55.5
|
1.0
|
C7
|
A:TU11460
|
4.2
|
54.1
|
1.0
|
C21
|
A:TU11460
|
4.5
|
53.9
|
1.0
|
C22
|
A:TU11460
|
4.6
|
55.6
|
1.0
|
CD1
|
A:ILE105
|
4.7
|
70.3
|
1.0
|
CE1
|
A:TYR103
|
4.7
|
88.3
|
1.0
|
CZ
|
A:TYR103
|
4.8
|
89.3
|
1.0
|
CD1
|
A:TYR103
|
4.8
|
84.6
|
1.0
|
C13
|
A:TU11460
|
4.9
|
66.0
|
1.0
|
CE2
|
A:TYR103
|
4.9
|
95.8
|
1.0
|
CG
|
A:TYR103
|
5.0
|
82.2
|
1.0
|
|
Fluorine binding site 3 out
of 12 in 4bmm
Go back to
Fluorine Binding Sites List in 4bmm
Fluorine binding site 3 out
of 12 in the Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide
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 Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1460
b:76.1
occ:1.00
|
F1
|
A:TU11460
|
0.0
|
76.1
|
1.0
|
C14
|
A:TU11460
|
1.3
|
70.5
|
1.0
|
C15
|
A:TU11460
|
2.4
|
73.5
|
1.0
|
C13
|
A:TU11460
|
2.5
|
66.0
|
1.0
|
O
|
A:MET358
|
2.8
|
55.2
|
1.0
|
SD
|
A:MET360
|
2.9
|
64.5
|
1.0
|
C12
|
A:TU11460
|
3.0
|
57.9
|
1.0
|
C19
|
A:TU11460
|
3.2
|
58.5
|
1.0
|
CG
|
A:MET360
|
3.4
|
57.6
|
1.0
|
C16
|
A:TU11460
|
3.6
|
77.8
|
1.0
|
C18
|
A:TU11460
|
3.7
|
73.6
|
1.0
|
C
|
A:MET358
|
3.8
|
51.2
|
1.0
|
CB
|
A:MET358
|
3.9
|
52.1
|
1.0
|
CE
|
A:MET360
|
4.0
|
65.8
|
1.0
|
C11
|
A:TU11460
|
4.1
|
55.5
|
1.0
|
C17
|
A:TU11460
|
4.1
|
81.1
|
1.0
|
CA
|
A:MET358
|
4.4
|
51.3
|
1.0
|
C20
|
A:TU11460
|
4.4
|
57.2
|
1.0
|
SD
|
A:MET358
|
4.6
|
59.4
|
1.0
|
CG
|
A:MET358
|
4.8
|
55.0
|
1.0
|
N
|
A:MET358
|
4.9
|
50.4
|
1.0
|
CB
|
A:MET360
|
4.9
|
56.7
|
1.0
|
N
|
A:VAL359
|
4.9
|
51.5
|
1.0
|
|
Fluorine binding site 4 out
of 12 in 4bmm
Go back to
Fluorine Binding Sites List in 4bmm
Fluorine binding site 4 out
of 12 in the Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide
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 Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1460
b:83.9
occ:1.00
|
F2
|
B:TU11460
|
0.0
|
83.9
|
1.0
|
C17
|
B:TU11460
|
1.3
|
81.5
|
1.0
|
C16
|
B:TU11460
|
2.3
|
78.6
|
1.0
|
C18
|
B:TU11460
|
2.4
|
81.6
|
1.0
|
CZ
|
B:PHE214
|
3.0
|
96.0
|
1.0
|
CE1
|
B:PHE214
|
3.0
|
91.4
|
1.0
|
O
|
B:PRO210
|
3.6
|
83.1
|
1.0
|
C15
|
B:TU11460
|
3.6
|
85.8
|
1.0
|
C13
|
B:TU11460
|
3.7
|
77.7
|
1.0
|
CD
|
D:PRO222
|
4.0
|
78.1
|
1.0
|
CG
|
D:PRO222
|
4.0
|
81.0
|
1.0
|
C14
|
B:TU11460
|
4.1
|
92.1
|
1.0
|
CE2
|
B:PHE214
|
4.3
|
95.2
|
1.0
|
C
|
B:PRO210
|
4.3
|
78.7
|
1.0
|
CD1
|
B:PHE214
|
4.4
|
89.4
|
1.0
|
CB
|
B:PRO210
|
4.6
|
78.0
|
1.0
|
CB
|
D:LEU221
|
4.7
|
70.3
|
1.0
|
CA
|
B:ALA211
|
4.7
|
80.5
|
1.0
|
CG
|
D:LEU221
|
4.7
|
68.0
|
1.0
|
N
|
B:ALA211
|
4.8
|
76.7
|
1.0
|
C12
|
B:TU11460
|
4.9
|
67.2
|
1.0
|
|
Fluorine binding site 5 out
of 12 in 4bmm
Go back to
Fluorine Binding Sites List in 4bmm
Fluorine binding site 5 out
of 12 in the Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1460
b:69.1
occ:1.00
|
F3
|
B:TU11460
|
0.0
|
69.1
|
1.0
|
C20
|
B:TU11460
|
1.4
|
69.0
|
1.0
|
C19
|
B:TU11460
|
2.4
|
67.7
|
1.0
|
C9
|
B:TU11460
|
2.4
|
67.8
|
1.0
|
N3
|
B:TU11460
|
2.9
|
66.8
|
1.0
|
C8
|
B:TU11460
|
3.0
|
67.8
|
1.0
|
C12
|
B:TU11460
|
3.7
|
67.2
|
1.0
|
C10
|
B:TU11460
|
3.7
|
64.9
|
1.0
|
O1
|
B:TU11460
|
4.0
|
70.2
|
1.0
|
C21
|
B:TU11460
|
4.0
|
71.0
|
1.0
|
CD1
|
B:ILE105
|
4.1
|
0.8
|
1.0
|
C7
|
B:TU11460
|
4.1
|
68.3
|
1.0
|
C11
|
B:TU11460
|
4.1
|
67.4
|
1.0
|
C23
|
B:TU11460
|
4.2
|
74.9
|
1.0
|
C22
|
B:TU11460
|
4.4
|
71.2
|
1.0
|
CE
|
B:MET460
|
4.5
|
66.6
|
1.0
|
CD1
|
B:TYR103
|
4.5
|
83.2
|
1.0
|
CG1
|
B:ILE105
|
4.6
|
0.7
|
1.0
|
CE1
|
B:TYR103
|
4.7
|
80.9
|
1.0
|
CG2
|
B:VAL213
|
4.7
|
98.9
|
1.0
|
SD
|
B:MET106
|
5.0
|
73.2
|
1.0
|
C13
|
B:TU11460
|
5.0
|
77.7
|
1.0
|
|
Fluorine binding site 6 out
of 12 in 4bmm
Go back to
Fluorine Binding Sites List in 4bmm
Fluorine binding site 6 out
of 12 in the Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1460
b:0.7
occ:1.00
|
F1
|
B:TU11460
|
0.0
|
0.7
|
1.0
|
C14
|
B:TU11460
|
1.4
|
92.1
|
1.0
|
C15
|
B:TU11460
|
2.4
|
85.8
|
1.0
|
C13
|
B:TU11460
|
2.5
|
77.7
|
1.0
|
C11
|
B:TU11460
|
2.8
|
67.4
|
1.0
|
C12
|
B:TU11460
|
2.9
|
67.2
|
1.0
|
C16
|
B:TU11460
|
3.6
|
78.6
|
1.0
|
N
|
B:MET358
|
3.7
|
62.8
|
1.0
|
C18
|
B:TU11460
|
3.7
|
81.6
|
1.0
|
N
|
B:LEU357
|
3.9
|
59.3
|
1.0
|
C10
|
B:TU11460
|
3.9
|
64.9
|
1.0
|
CB
|
B:LEU357
|
4.0
|
59.0
|
1.0
|
O
|
B:MET460
|
4.0
|
57.4
|
1.0
|
C19
|
B:TU11460
|
4.1
|
67.7
|
1.0
|
C17
|
B:TU11460
|
4.2
|
81.5
|
1.0
|
CB
|
B:MET358
|
4.2
|
66.8
|
1.0
|
CG
|
B:LEU357
|
4.2
|
58.9
|
1.0
|
O
|
B:MET358
|
4.3
|
67.6
|
1.0
|
CA
|
B:LEU357
|
4.4
|
59.7
|
1.0
|
CA
|
B:MET358
|
4.5
|
62.3
|
1.0
|
C
|
B:LEU357
|
4.5
|
62.0
|
1.0
|
CD1
|
B:LEU357
|
4.8
|
59.9
|
1.0
|
C9
|
B:TU11460
|
4.9
|
67.8
|
1.0
|
C
|
B:LEU356
|
4.9
|
57.1
|
1.0
|
C
|
B:MET358
|
4.9
|
65.6
|
1.0
|
C20
|
B:TU11460
|
4.9
|
69.0
|
1.0
|
|
Fluorine binding site 7 out
of 12 in 4bmm
Go back to
Fluorine Binding Sites List in 4bmm
Fluorine binding site 7 out
of 12 in the Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F1460
b:0.6
occ:1.00
|
F2
|
C:TU11460
|
0.0
|
0.6
|
1.0
|
C17
|
C:TU11460
|
1.4
|
93.8
|
1.0
|
C18
|
C:TU11460
|
2.4
|
83.5
|
1.0
|
C16
|
C:TU11460
|
2.4
|
91.2
|
1.0
|
C13
|
C:TU11460
|
3.7
|
76.2
|
1.0
|
C15
|
C:TU11460
|
3.7
|
80.2
|
1.0
|
C14
|
C:TU11460
|
4.2
|
77.4
|
1.0
|
CE1
|
C:PHE48
|
4.6
|
85.9
|
1.0
|
CD1
|
C:LEU357
|
4.8
|
62.4
|
1.0
|
C12
|
C:TU11460
|
4.8
|
66.6
|
1.0
|
O
|
C:MET460
|
4.9
|
65.2
|
1.0
|
C11
|
C:TU11460
|
4.9
|
67.6
|
1.0
|
CA
|
C:MET460
|
4.9
|
72.6
|
1.0
|
|
Fluorine binding site 8 out
of 12 in 4bmm
Go back to
Fluorine Binding Sites List in 4bmm
Fluorine binding site 8 out
of 12 in the Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F1460
b:61.4
occ:1.00
|
F3
|
C:TU11460
|
0.0
|
61.4
|
1.0
|
C20
|
C:TU11460
|
1.3
|
63.3
|
1.0
|
C19
|
C:TU11460
|
2.4
|
64.5
|
1.0
|
C9
|
C:TU11460
|
2.5
|
62.8
|
1.0
|
N3
|
C:TU11460
|
2.9
|
61.8
|
1.0
|
C8
|
C:TU11460
|
3.0
|
61.6
|
1.0
|
C23
|
C:TU11460
|
3.6
|
62.5
|
1.0
|
C12
|
C:TU11460
|
3.7
|
66.6
|
1.0
|
C10
|
C:TU11460
|
3.7
|
65.5
|
1.0
|
C11
|
C:TU11460
|
4.1
|
67.6
|
1.0
|
O1
|
C:TU11460
|
4.1
|
60.6
|
1.0
|
C7
|
C:TU11460
|
4.2
|
61.8
|
1.0
|
C22
|
C:TU11460
|
4.4
|
62.8
|
1.0
|
C21
|
C:TU11460
|
4.4
|
62.1
|
1.0
|
CE
|
C:MET460
|
4.5
|
83.7
|
1.0
|
CG2
|
C:VAL213
|
4.6
|
98.8
|
1.0
|
N4
|
C:TU11460
|
4.7
|
63.3
|
1.0
|
CE2
|
C:TYR103
|
4.7
|
83.2
|
1.0
|
CZ
|
C:TYR103
|
4.7
|
86.9
|
1.0
|
CG
|
C:MET106
|
4.9
|
75.0
|
1.0
|
OH
|
C:TYR103
|
4.9
|
89.9
|
1.0
|
CD1
|
C:ILE105
|
5.0
|
83.6
|
1.0
|
C13
|
C:TU11460
|
5.0
|
76.2
|
1.0
|
CD2
|
C:TYR103
|
5.0
|
77.2
|
1.0
|
|
Fluorine binding site 9 out
of 12 in 4bmm
Go back to
Fluorine Binding Sites List in 4bmm
Fluorine binding site 9 out
of 12 in the Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F1460
b:73.5
occ:1.00
|
F1
|
C:TU11460
|
0.0
|
73.5
|
1.0
|
C14
|
C:TU11460
|
1.4
|
77.4
|
1.0
|
C15
|
C:TU11460
|
2.4
|
80.2
|
1.0
|
C13
|
C:TU11460
|
2.5
|
76.2
|
1.0
|
C12
|
C:TU11460
|
3.1
|
66.6
|
1.0
|
CG
|
C:MET360
|
3.3
|
69.7
|
1.0
|
CG1
|
C:VAL213
|
3.4
|
95.2
|
1.0
|
C19
|
C:TU11460
|
3.4
|
64.5
|
1.0
|
C16
|
C:TU11460
|
3.7
|
91.2
|
1.0
|
SD
|
C:MET360
|
3.7
|
81.6
|
1.0
|
C18
|
C:TU11460
|
3.7
|
83.5
|
1.0
|
O
|
C:MET358
|
3.9
|
64.7
|
1.0
|
C17
|
C:TU11460
|
4.2
|
93.8
|
1.0
|
CB
|
C:MET358
|
4.2
|
61.6
|
1.0
|
CE
|
C:MET360
|
4.3
|
81.8
|
1.0
|
C11
|
C:TU11460
|
4.3
|
67.6
|
1.0
|
CG
|
C:MET358
|
4.4
|
65.1
|
1.0
|
CB
|
C:VAL213
|
4.4
|
97.6
|
1.0
|
C
|
C:MET358
|
4.4
|
60.6
|
1.0
|
C20
|
C:TU11460
|
4.6
|
63.3
|
1.0
|
CB
|
C:MET360
|
4.8
|
66.3
|
1.0
|
CG2
|
C:VAL213
|
4.9
|
98.8
|
1.0
|
CA
|
C:MET358
|
5.0
|
60.8
|
1.0
|
|
Fluorine binding site 10 out
of 12 in 4bmm
Go back to
Fluorine Binding Sites List in 4bmm
Fluorine binding site 10 out
of 12 in the Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F1460
b:82.8
occ:1.00
|
F2
|
D:TU11460
|
0.0
|
82.8
|
1.0
|
C17
|
D:TU11460
|
1.3
|
72.4
|
1.0
|
C16
|
D:TU11460
|
2.3
|
65.6
|
1.0
|
C18
|
D:TU11460
|
2.4
|
67.3
|
1.0
|
C15
|
D:TU11460
|
3.6
|
63.1
|
1.0
|
C13
|
D:TU11460
|
3.6
|
65.5
|
1.0
|
CZ
|
D:PHE48
|
3.8
|
74.6
|
1.0
|
CE2
|
D:PHE48
|
3.8
|
75.5
|
1.0
|
C14
|
D:TU11460
|
4.1
|
65.5
|
1.0
|
CE2
|
D:PHE214
|
4.4
|
78.1
|
1.0
|
CZ
|
D:PHE214
|
4.7
|
78.5
|
1.0
|
C12
|
D:TU11460
|
4.8
|
60.5
|
1.0
|
|
Reference:
C.M.Calvet,
D.F.Vieira,
J.Y.Choi,
D.Kellar,
M.D.Cameron,
J.L.Siqueira-Neto,
J.Gut,
J.B.Johnston,
L.Lin,
S.Khan,
J.H.Mckerrow,
W.R.Roush,
L.M.Podust.
4-Aminopyridyl-Based CYP51 Inhibitors As Anti-Trypanosoma Cruzi Drug Leads with Improved Pharmacokinetic Profile and in Vivo Potency. J.Med.Chem. V. 57 6989 2014.
ISSN: ISSN 0022-2623
PubMed: 25101801
DOI: 10.1021/JM500448U
Page generated: Thu Aug 1 00:17:56 2024
|