Fluorine in PDB 6yxv: Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-{3- [(2-Phenylamino-5-Trifluoromethyl-Pyrimidin-4-Ylamino)-Methyl]- Pyridin-2-Yl}-Methanesulfonamide
Enzymatic activity of Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-{3- [(2-Phenylamino-5-Trifluoromethyl-Pyrimidin-4-Ylamino)-Methyl]- Pyridin-2-Yl}-Methanesulfonamide
All present enzymatic activity of Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-{3- [(2-Phenylamino-5-Trifluoromethyl-Pyrimidin-4-Ylamino)-Methyl]- Pyridin-2-Yl}-Methanesulfonamide:
2.7.10.2;
Protein crystallography data
The structure of Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-{3- [(2-Phenylamino-5-Trifluoromethyl-Pyrimidin-4-Ylamino)-Methyl]- Pyridin-2-Yl}-Methanesulfonamide, PDB code: 6yxv
was solved by
D.Musil,
T.Heinrich,
M.Amaral,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
171.52 /
2.30
|
Space group
|
C 1 2 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
118.05,
77.127,
174.934,
90,
101.34,
90
|
R / Rfree (%)
|
20.2 /
23.2
|
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Fluorine atom in the Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-{3- [(2-Phenylamino-5-Trifluoromethyl-Pyrimidin-4-Ylamino)-Methyl]- Pyridin-2-Yl}-Methanesulfonamide
(pdb code 6yxv). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the
Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-{3- [(2-Phenylamino-5-Trifluoromethyl-Pyrimidin-4-Ylamino)-Methyl]- Pyridin-2-Yl}-Methanesulfonamide, PDB code: 6yxv:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 12 in 6yxv
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Fluorine Binding Sites List in 6yxv
Fluorine binding site 1 out
of 12 in the Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-{3- [(2-Phenylamino-5-Trifluoromethyl-Pyrimidin-4-Ylamino)-Methyl]- Pyridin-2-Yl}-Methanesulfonamide
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-{3- [(2-Phenylamino-5-Trifluoromethyl-Pyrimidin-4-Ylamino)-Methyl]- Pyridin-2-Yl}-Methanesulfonamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F701
b:47.1
occ:1.00
|
F16
|
A:Q2H701
|
0.0
|
47.1
|
1.0
|
C15
|
A:Q2H701
|
1.4
|
46.2
|
1.0
|
F18
|
A:Q2H701
|
2.1
|
46.6
|
1.0
|
F17
|
A:Q2H701
|
2.2
|
46.0
|
1.0
|
C12
|
A:Q2H701
|
2.4
|
44.4
|
1.0
|
C11
|
A:Q2H701
|
2.7
|
43.3
|
1.0
|
CB
|
A:MET499
|
3.5
|
51.2
|
1.0
|
CG2
|
A:VAL484
|
3.6
|
47.8
|
1.0
|
O
|
A:GLU500
|
3.6
|
49.7
|
1.0
|
CB
|
A:VAL484
|
3.7
|
47.5
|
1.0
|
C13
|
A:Q2H701
|
3.8
|
43.5
|
1.0
|
CG1
|
A:VAL484
|
3.8
|
47.7
|
1.0
|
CG
|
A:MET499
|
4.0
|
52.3
|
1.0
|
N10
|
A:Q2H701
|
4.0
|
42.6
|
1.0
|
CB
|
A:ALA452
|
4.3
|
46.4
|
1.0
|
N8
|
A:Q2H701
|
4.4
|
43.8
|
1.0
|
CE
|
A:MET499
|
4.4
|
50.6
|
1.0
|
CD1
|
A:LEU553
|
4.5
|
38.9
|
1.0
|
CB
|
A:ASP564
|
4.5
|
48.0
|
1.0
|
N
|
A:ASP564
|
4.6
|
47.6
|
1.0
|
N
|
A:GLU500
|
4.7
|
49.1
|
1.0
|
C
|
A:GLU500
|
4.8
|
48.9
|
1.0
|
CA
|
A:MET499
|
4.8
|
50.7
|
1.0
|
N14
|
A:Q2H701
|
4.8
|
43.0
|
1.0
|
C9
|
A:Q2H701
|
4.9
|
42.1
|
1.0
|
C
|
A:MET499
|
4.9
|
50.1
|
1.0
|
|
Fluorine binding site 2 out
of 12 in 6yxv
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Fluorine Binding Sites List in 6yxv
Fluorine binding site 2 out
of 12 in the Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-{3- [(2-Phenylamino-5-Trifluoromethyl-Pyrimidin-4-Ylamino)-Methyl]- Pyridin-2-Yl}-Methanesulfonamide
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-{3- [(2-Phenylamino-5-Trifluoromethyl-Pyrimidin-4-Ylamino)-Methyl]- Pyridin-2-Yl}-Methanesulfonamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F701
b:46.0
occ:1.00
|
F17
|
A:Q2H701
|
0.0
|
46.0
|
1.0
|
C15
|
A:Q2H701
|
1.4
|
46.2
|
1.0
|
F18
|
A:Q2H701
|
2.2
|
46.6
|
1.0
|
F16
|
A:Q2H701
|
2.2
|
47.1
|
1.0
|
C12
|
A:Q2H701
|
2.4
|
44.4
|
1.0
|
C13
|
A:Q2H701
|
3.1
|
43.5
|
1.0
|
N8
|
A:Q2H701
|
3.2
|
43.8
|
1.0
|
C11
|
A:Q2H701
|
3.4
|
43.3
|
1.0
|
CB
|
A:ALA452
|
3.7
|
46.4
|
1.0
|
CD1
|
A:LEU567
|
3.7
|
61.9
|
1.0
|
CB
|
A:MET499
|
3.9
|
51.2
|
1.0
|
CG
|
A:MET499
|
4.0
|
52.3
|
1.0
|
CB
|
A:ASP564
|
4.2
|
48.0
|
1.0
|
N14
|
A:Q2H701
|
4.4
|
43.0
|
1.0
|
CG1
|
A:VAL436
|
4.5
|
57.0
|
1.0
|
N10
|
A:Q2H701
|
4.6
|
42.6
|
1.0
|
C7
|
A:Q2H701
|
4.7
|
44.5
|
1.0
|
O30
|
A:Q2H701
|
4.7
|
46.8
|
1.0
|
CG
|
A:LYS454
|
4.8
|
62.4
|
1.0
|
C9
|
A:Q2H701
|
4.9
|
42.1
|
1.0
|
O
|
A:GLU500
|
5.0
|
49.7
|
1.0
|
|
Fluorine binding site 3 out
of 12 in 6yxv
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Fluorine Binding Sites List in 6yxv
Fluorine binding site 3 out
of 12 in the Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-{3- [(2-Phenylamino-5-Trifluoromethyl-Pyrimidin-4-Ylamino)-Methyl]- Pyridin-2-Yl}-Methanesulfonamide
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-{3- [(2-Phenylamino-5-Trifluoromethyl-Pyrimidin-4-Ylamino)-Methyl]- Pyridin-2-Yl}-Methanesulfonamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F701
b:46.6
occ:1.00
|
F18
|
A:Q2H701
|
0.0
|
46.6
|
1.0
|
C15
|
A:Q2H701
|
1.4
|
46.2
|
1.0
|
F16
|
A:Q2H701
|
2.1
|
47.1
|
1.0
|
F17
|
A:Q2H701
|
2.2
|
46.0
|
1.0
|
C12
|
A:Q2H701
|
2.4
|
44.4
|
1.0
|
N8
|
A:Q2H701
|
3.1
|
43.8
|
1.0
|
C13
|
A:Q2H701
|
3.1
|
43.5
|
1.0
|
N
|
A:ASP564
|
3.3
|
47.6
|
1.0
|
O30
|
A:Q2H701
|
3.3
|
46.8
|
1.0
|
CB
|
A:ASP564
|
3.3
|
48.0
|
1.0
|
C11
|
A:Q2H701
|
3.5
|
43.3
|
1.0
|
CD1
|
A:LEU553
|
3.8
|
38.9
|
1.0
|
CA
|
A:ASP564
|
3.9
|
48.5
|
1.0
|
CD1
|
A:LEU567
|
4.0
|
61.9
|
1.0
|
CG2
|
A:VAL484
|
4.1
|
47.8
|
1.0
|
C
|
A:GLY563
|
4.3
|
47.5
|
1.0
|
C7
|
A:Q2H701
|
4.3
|
44.5
|
1.0
|
S28
|
A:Q2H701
|
4.3
|
46.9
|
1.0
|
CA
|
A:GLY563
|
4.3
|
46.5
|
1.0
|
N14
|
A:Q2H701
|
4.4
|
43.0
|
1.0
|
O29
|
A:Q2H701
|
4.4
|
47.3
|
1.0
|
CG1
|
A:VAL484
|
4.5
|
47.7
|
1.0
|
CG
|
A:ASP564
|
4.6
|
48.6
|
1.0
|
N10
|
A:Q2H701
|
4.7
|
42.6
|
1.0
|
CB
|
A:VAL484
|
4.7
|
47.5
|
1.0
|
C1
|
A:Q2H701
|
4.9
|
44.7
|
1.0
|
C9
|
A:Q2H701
|
5.0
|
42.1
|
1.0
|
|
Fluorine binding site 4 out
of 12 in 6yxv
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Fluorine Binding Sites List in 6yxv
Fluorine binding site 4 out
of 12 in the Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-{3- [(2-Phenylamino-5-Trifluoromethyl-Pyrimidin-4-Ylamino)-Methyl]- Pyridin-2-Yl}-Methanesulfonamide
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-{3- [(2-Phenylamino-5-Trifluoromethyl-Pyrimidin-4-Ylamino)-Methyl]- Pyridin-2-Yl}-Methanesulfonamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F701
b:45.2
occ:1.00
|
F16
|
B:Q2H701
|
0.0
|
45.2
|
1.0
|
C15
|
B:Q2H701
|
1.4
|
43.8
|
1.0
|
F18
|
B:Q2H701
|
2.1
|
43.5
|
1.0
|
F17
|
B:Q2H701
|
2.2
|
44.7
|
1.0
|
C12
|
B:Q2H701
|
2.4
|
41.3
|
1.0
|
C11
|
B:Q2H701
|
2.7
|
40.0
|
1.0
|
CB
|
B:MET499
|
3.2
|
42.2
|
1.0
|
O
|
B:GLU500
|
3.4
|
36.5
|
1.0
|
C13
|
B:Q2H701
|
3.7
|
40.4
|
1.0
|
CG
|
B:MET499
|
3.7
|
44.8
|
1.0
|
CB
|
B:ALA452
|
3.8
|
37.0
|
1.0
|
CG2
|
B:VAL484
|
4.0
|
40.4
|
1.0
|
N10
|
B:Q2H701
|
4.0
|
39.3
|
1.0
|
CB
|
B:VAL484
|
4.1
|
40.6
|
1.0
|
CG1
|
B:VAL484
|
4.2
|
41.5
|
1.0
|
N8
|
B:Q2H701
|
4.3
|
40.8
|
1.0
|
CA
|
B:MET499
|
4.5
|
41.2
|
1.0
|
C
|
B:GLU500
|
4.6
|
37.1
|
1.0
|
CE
|
B:MET499
|
4.6
|
43.3
|
1.0
|
CB
|
B:ASP564
|
4.6
|
46.4
|
1.0
|
C
|
B:MET499
|
4.7
|
40.4
|
1.0
|
N
|
B:GLU500
|
4.7
|
40.0
|
1.0
|
N14
|
B:Q2H701
|
4.8
|
39.6
|
1.0
|
C9
|
B:Q2H701
|
4.8
|
39.2
|
1.0
|
CD1
|
B:LEU553
|
4.9
|
36.2
|
1.0
|
|
Fluorine binding site 5 out
of 12 in 6yxv
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Fluorine Binding Sites List in 6yxv
Fluorine binding site 5 out
of 12 in the Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-{3- [(2-Phenylamino-5-Trifluoromethyl-Pyrimidin-4-Ylamino)-Methyl]- Pyridin-2-Yl}-Methanesulfonamide
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-{3- [(2-Phenylamino-5-Trifluoromethyl-Pyrimidin-4-Ylamino)-Methyl]- Pyridin-2-Yl}-Methanesulfonamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F701
b:44.7
occ:1.00
|
F17
|
B:Q2H701
|
0.0
|
44.7
|
1.0
|
C15
|
B:Q2H701
|
1.4
|
43.8
|
1.0
|
F16
|
B:Q2H701
|
2.2
|
45.2
|
1.0
|
F18
|
B:Q2H701
|
2.2
|
43.5
|
1.0
|
C12
|
B:Q2H701
|
2.4
|
41.3
|
1.0
|
N8
|
B:Q2H701
|
2.9
|
40.8
|
1.0
|
C13
|
B:Q2H701
|
3.0
|
40.4
|
1.0
|
CD1
|
B:LEU567
|
3.3
|
58.4
|
1.0
|
C11
|
B:Q2H701
|
3.6
|
40.0
|
1.0
|
O30
|
B:Q2H701
|
3.9
|
46.1
|
1.0
|
CB
|
B:ASP564
|
3.9
|
46.4
|
1.0
|
CB
|
B:ALA452
|
4.1
|
37.0
|
1.0
|
C7
|
B:Q2H701
|
4.3
|
42.3
|
1.0
|
N14
|
B:Q2H701
|
4.3
|
39.6
|
1.0
|
CG
|
B:MET499
|
4.4
|
44.8
|
1.0
|
CB
|
B:MET499
|
4.4
|
42.2
|
1.0
|
CG1
|
B:VAL436
|
4.6
|
48.9
|
1.0
|
CG
|
B:LEU567
|
4.7
|
57.9
|
1.0
|
N10
|
B:Q2H701
|
4.7
|
39.3
|
1.0
|
CG
|
B:ASP564
|
4.7
|
49.4
|
1.0
|
C1
|
B:Q2H701
|
4.8
|
44.2
|
1.0
|
N
|
B:ASP564
|
4.9
|
44.5
|
1.0
|
CG
|
B:LYS454
|
4.9
|
54.1
|
1.0
|
C9
|
B:Q2H701
|
4.9
|
39.2
|
1.0
|
|
Fluorine binding site 6 out
of 12 in 6yxv
Go back to
Fluorine Binding Sites List in 6yxv
Fluorine binding site 6 out
of 12 in the Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-{3- [(2-Phenylamino-5-Trifluoromethyl-Pyrimidin-4-Ylamino)-Methyl]- Pyridin-2-Yl}-Methanesulfonamide
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-{3- [(2-Phenylamino-5-Trifluoromethyl-Pyrimidin-4-Ylamino)-Methyl]- Pyridin-2-Yl}-Methanesulfonamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F701
b:43.5
occ:1.00
|
F18
|
B:Q2H701
|
0.0
|
43.5
|
1.0
|
C15
|
B:Q2H701
|
1.3
|
43.8
|
1.0
|
F16
|
B:Q2H701
|
2.1
|
45.2
|
1.0
|
F17
|
B:Q2H701
|
2.2
|
44.7
|
1.0
|
C12
|
B:Q2H701
|
2.4
|
41.3
|
1.0
|
O30
|
B:Q2H701
|
3.2
|
46.1
|
1.0
|
C11
|
B:Q2H701
|
3.3
|
40.0
|
1.0
|
C13
|
B:Q2H701
|
3.3
|
40.4
|
1.0
|
N
|
B:ASP564
|
3.3
|
44.5
|
1.0
|
N8
|
B:Q2H701
|
3.5
|
40.8
|
1.0
|
CD1
|
B:LEU553
|
3.5
|
36.2
|
1.0
|
CB
|
B:ASP564
|
3.5
|
46.4
|
1.0
|
CG2
|
B:VAL484
|
3.7
|
40.4
|
1.0
|
CG1
|
B:VAL484
|
3.9
|
41.5
|
1.0
|
CA
|
B:ASP564
|
4.0
|
44.7
|
1.0
|
CB
|
B:VAL484
|
4.2
|
40.6
|
1.0
|
CA
|
B:GLY563
|
4.2
|
42.9
|
1.0
|
C
|
B:GLY563
|
4.2
|
44.1
|
1.0
|
S28
|
B:Q2H701
|
4.3
|
46.3
|
1.0
|
N10
|
B:Q2H701
|
4.5
|
39.3
|
1.0
|
N14
|
B:Q2H701
|
4.5
|
39.6
|
1.0
|
O29
|
B:Q2H701
|
4.5
|
45.9
|
1.0
|
CD1
|
B:LEU567
|
4.5
|
58.4
|
1.0
|
CG
|
B:ASP564
|
4.8
|
49.4
|
1.0
|
C7
|
B:Q2H701
|
4.8
|
42.3
|
1.0
|
C9
|
B:Q2H701
|
4.9
|
39.2
|
1.0
|
CG
|
B:LEU553
|
4.9
|
36.3
|
1.0
|
|
Fluorine binding site 7 out
of 12 in 6yxv
Go back to
Fluorine Binding Sites List in 6yxv
Fluorine binding site 7 out
of 12 in the Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-{3- [(2-Phenylamino-5-Trifluoromethyl-Pyrimidin-4-Ylamino)-Methyl]- Pyridin-2-Yl}-Methanesulfonamide
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-{3- [(2-Phenylamino-5-Trifluoromethyl-Pyrimidin-4-Ylamino)-Methyl]- Pyridin-2-Yl}-Methanesulfonamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F701
b:41.6
occ:1.00
|
F16
|
C:Q2H701
|
0.0
|
41.6
|
1.0
|
C15
|
C:Q2H701
|
1.4
|
42.0
|
1.0
|
F18
|
C:Q2H701
|
2.2
|
42.6
|
1.0
|
F17
|
C:Q2H701
|
2.2
|
43.4
|
1.0
|
C12
|
C:Q2H701
|
2.4
|
40.4
|
1.0
|
C11
|
C:Q2H701
|
2.7
|
39.3
|
1.0
|
O
|
C:GLU500
|
3.3
|
43.7
|
1.0
|
CB
|
C:MET499
|
3.4
|
44.9
|
1.0
|
C13
|
C:Q2H701
|
3.8
|
39.8
|
1.0
|
CG2
|
C:VAL484
|
3.9
|
47.2
|
1.0
|
CB
|
C:VAL484
|
3.9
|
46.7
|
1.0
|
CG1
|
C:VAL484
|
3.9
|
46.9
|
1.0
|
CG
|
C:MET499
|
4.0
|
47.0
|
1.0
|
CB
|
C:ALA452
|
4.0
|
42.7
|
1.0
|
N10
|
C:Q2H701
|
4.1
|
38.6
|
1.0
|
CE
|
C:MET499
|
4.3
|
42.6
|
1.0
|
N8
|
C:Q2H701
|
4.3
|
40.7
|
1.0
|
C
|
C:GLU500
|
4.5
|
43.2
|
1.0
|
N
|
C:GLU500
|
4.5
|
44.8
|
1.0
|
CD1
|
C:LEU553
|
4.6
|
34.6
|
1.0
|
CA
|
C:MET499
|
4.6
|
44.7
|
1.0
|
C
|
C:MET499
|
4.7
|
45.0
|
1.0
|
CB
|
C:ASP564
|
4.7
|
45.3
|
1.0
|
N14
|
C:Q2H701
|
4.8
|
38.7
|
1.0
|
C9
|
C:Q2H701
|
4.9
|
37.9
|
1.0
|
N
|
C:ASP564
|
5.0
|
43.0
|
1.0
|
|
Fluorine binding site 8 out
of 12 in 6yxv
Go back to
Fluorine Binding Sites List in 6yxv
Fluorine binding site 8 out
of 12 in the Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-{3- [(2-Phenylamino-5-Trifluoromethyl-Pyrimidin-4-Ylamino)-Methyl]- Pyridin-2-Yl}-Methanesulfonamide
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-{3- [(2-Phenylamino-5-Trifluoromethyl-Pyrimidin-4-Ylamino)-Methyl]- Pyridin-2-Yl}-Methanesulfonamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F701
b:43.4
occ:1.00
|
F17
|
C:Q2H701
|
0.0
|
43.4
|
1.0
|
C15
|
C:Q2H701
|
1.3
|
42.0
|
1.0
|
F18
|
C:Q2H701
|
2.1
|
42.6
|
1.0
|
F16
|
C:Q2H701
|
2.2
|
41.6
|
1.0
|
C12
|
C:Q2H701
|
2.4
|
40.4
|
1.0
|
N8
|
C:Q2H701
|
2.9
|
40.7
|
1.0
|
C13
|
C:Q2H701
|
3.0
|
39.8
|
1.0
|
CD1
|
C:LEU567
|
3.4
|
54.5
|
1.0
|
C11
|
C:Q2H701
|
3.6
|
39.3
|
1.0
|
CB
|
C:ASP564
|
4.0
|
45.3
|
1.0
|
O30
|
C:Q2H701
|
4.2
|
45.6
|
1.0
|
CB
|
C:ALA452
|
4.2
|
42.7
|
1.0
|
N14
|
C:Q2H701
|
4.3
|
38.7
|
1.0
|
C7
|
C:Q2H701
|
4.3
|
41.7
|
1.0
|
CB
|
C:MET499
|
4.3
|
44.9
|
1.0
|
CG
|
C:MET499
|
4.4
|
47.0
|
1.0
|
CG1
|
C:VAL436
|
4.6
|
43.3
|
1.0
|
N10
|
C:Q2H701
|
4.7
|
38.6
|
1.0
|
CG
|
C:ASP564
|
4.8
|
49.2
|
1.0
|
CG
|
C:LEU567
|
4.8
|
54.2
|
1.0
|
C1
|
C:Q2H701
|
4.8
|
43.0
|
1.0
|
N
|
C:ASP564
|
4.9
|
43.0
|
1.0
|
CG
|
C:LYS454
|
4.9
|
48.7
|
1.0
|
C9
|
C:Q2H701
|
4.9
|
37.9
|
1.0
|
|
Fluorine binding site 9 out
of 12 in 6yxv
Go back to
Fluorine Binding Sites List in 6yxv
Fluorine binding site 9 out
of 12 in the Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-{3- [(2-Phenylamino-5-Trifluoromethyl-Pyrimidin-4-Ylamino)-Methyl]- Pyridin-2-Yl}-Methanesulfonamide
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-{3- [(2-Phenylamino-5-Trifluoromethyl-Pyrimidin-4-Ylamino)-Methyl]- Pyridin-2-Yl}-Methanesulfonamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F701
b:42.6
occ:1.00
|
F18
|
C:Q2H701
|
0.0
|
42.6
|
1.0
|
C15
|
C:Q2H701
|
1.3
|
42.0
|
1.0
|
F17
|
C:Q2H701
|
2.1
|
43.4
|
1.0
|
F16
|
C:Q2H701
|
2.2
|
41.6
|
1.0
|
C12
|
C:Q2H701
|
2.4
|
40.4
|
1.0
|
C13
|
C:Q2H701
|
3.2
|
39.8
|
1.0
|
N8
|
C:Q2H701
|
3.3
|
40.7
|
1.0
|
C11
|
C:Q2H701
|
3.3
|
39.3
|
1.0
|
N
|
C:ASP564
|
3.3
|
43.0
|
1.0
|
CD1
|
C:LEU553
|
3.4
|
34.6
|
1.0
|
O30
|
C:Q2H701
|
3.4
|
45.6
|
1.0
|
CB
|
C:ASP564
|
3.6
|
45.3
|
1.0
|
CG2
|
C:VAL484
|
3.9
|
47.2
|
1.0
|
CG1
|
C:VAL484
|
4.0
|
46.9
|
1.0
|
CA
|
C:ASP564
|
4.0
|
43.5
|
1.0
|
CA
|
C:GLY563
|
4.2
|
41.5
|
1.0
|
C
|
C:GLY563
|
4.2
|
43.0
|
1.0
|
CB
|
C:VAL484
|
4.3
|
46.7
|
1.0
|
S28
|
C:Q2H701
|
4.4
|
45.4
|
1.0
|
CD1
|
C:LEU567
|
4.4
|
54.5
|
1.0
|
N14
|
C:Q2H701
|
4.4
|
38.7
|
1.0
|
O29
|
C:Q2H701
|
4.4
|
44.7
|
1.0
|
N10
|
C:Q2H701
|
4.5
|
38.6
|
1.0
|
C7
|
C:Q2H701
|
4.5
|
41.7
|
1.0
|
CG
|
C:LEU553
|
4.7
|
34.8
|
1.0
|
CG
|
C:ASP564
|
4.8
|
49.2
|
1.0
|
C9
|
C:Q2H701
|
4.9
|
37.9
|
1.0
|
|
Fluorine binding site 10 out
of 12 in 6yxv
Go back to
Fluorine Binding Sites List in 6yxv
Fluorine binding site 10 out
of 12 in the Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-{3- [(2-Phenylamino-5-Trifluoromethyl-Pyrimidin-4-Ylamino)-Methyl]- Pyridin-2-Yl}-Methanesulfonamide
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-{3- [(2-Phenylamino-5-Trifluoromethyl-Pyrimidin-4-Ylamino)-Methyl]- Pyridin-2-Yl}-Methanesulfonamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F701
b:55.2
occ:1.00
|
F16
|
D:Q2H701
|
0.0
|
55.2
|
1.0
|
C15
|
D:Q2H701
|
1.4
|
55.3
|
1.0
|
F17
|
D:Q2H701
|
2.1
|
56.2
|
1.0
|
F18
|
D:Q2H701
|
2.1
|
55.6
|
1.0
|
C12
|
D:Q2H701
|
2.4
|
53.8
|
1.0
|
C11
|
D:Q2H701
|
2.8
|
52.4
|
1.0
|
O
|
D:GLU500
|
3.3
|
48.5
|
1.0
|
CB
|
D:MET499
|
3.4
|
48.7
|
1.0
|
C13
|
D:Q2H701
|
3.8
|
54.4
|
1.0
|
CG2
|
D:VAL484
|
4.0
|
47.0
|
1.0
|
CB
|
D:ALA452
|
4.0
|
55.0
|
1.0
|
CB
|
D:VAL484
|
4.0
|
46.7
|
1.0
|
N10
|
D:Q2H701
|
4.1
|
52.3
|
1.0
|
CG1
|
D:VAL484
|
4.1
|
47.1
|
1.0
|
CG
|
D:MET499
|
4.1
|
51.6
|
1.0
|
CE
|
D:MET499
|
4.3
|
43.2
|
1.0
|
N8
|
D:Q2H701
|
4.4
|
56.5
|
1.0
|
C
|
D:GLU500
|
4.4
|
48.4
|
1.0
|
C
|
D:MET499
|
4.7
|
47.1
|
1.0
|
N
|
D:GLU500
|
4.7
|
46.4
|
1.0
|
CA
|
D:MET499
|
4.7
|
47.9
|
1.0
|
CB
|
D:ASP564
|
4.7
|
54.5
|
1.0
|
CD1
|
D:LEU553
|
4.7
|
47.0
|
1.0
|
N14
|
D:Q2H701
|
4.8
|
53.5
|
1.0
|
C9
|
D:Q2H701
|
4.9
|
53.0
|
1.0
|
N
|
D:ASP564
|
5.0
|
51.8
|
1.0
|
|
Reference:
B.T.Berger,
M.Amaral,
D.B.Kokh,
A.Nunes-Alves,
D.Musil,
T.Heinrich,
M.Schroder,
R.Neil,
J.Wang,
I.Navratilova,
J.Bomke,
J.M.Elkins,
S.Muller,
M.Frech,
R.C.Wade,
S.Knapp.
Structure-Kinetic Relationship Reveals the Mechanism of Selectivity of Fak Inhibitors Over PYK2. Cell Chem Biol 2021.
ISSN: ESSN 2451-9456
PubMed: 33497606
DOI: 10.1016/J.CHEMBIOL.2021.01.003
Page generated: Fri Aug 2 04:53:08 2024
|