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Fluorine in PDB 6yr9: Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-(2- {[2-(2-Oxo-2,3-Dihydro-1H-Indol-5-Ylamino)-5-Trifluoromethyl- Pyrimidin-4-Ylamino]-Methyl}-Phenyl)-Methanesulfonamide

Enzymatic activity of Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-(2- {[2-(2-Oxo-2,3-Dihydro-1H-Indol-5-Ylamino)-5-Trifluoromethyl- Pyrimidin-4-Ylamino]-Methyl}-Phenyl)-Methanesulfonamide

All present enzymatic activity of Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-(2- {[2-(2-Oxo-2,3-Dihydro-1H-Indol-5-Ylamino)-5-Trifluoromethyl- Pyrimidin-4-Ylamino]-Methyl}-Phenyl)-Methanesulfonamide:
2.7.10.2;

Protein crystallography data

The structure of Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-(2- {[2-(2-Oxo-2,3-Dihydro-1H-Indol-5-Ylamino)-5-Trifluoromethyl- Pyrimidin-4-Ylamino]-Methyl}-Phenyl)-Methanesulfonamide, PDB code: 6yr9 was solved by D.Musil, M.Amaral, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 84.03 / 1.93
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 110.222, 74.538, 172.546, 90, 103.11, 90
R / Rfree (%) 19.2 / 21.8

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 18;

Binding sites:

The binding sites of Fluorine atom in the Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-(2- {[2-(2-Oxo-2,3-Dihydro-1H-Indol-5-Ylamino)-5-Trifluoromethyl- Pyrimidin-4-Ylamino]-Methyl}-Phenyl)-Methanesulfonamide (pdb code 6yr9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 18 binding sites of Fluorine where determined in the Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-(2- {[2-(2-Oxo-2,3-Dihydro-1H-Indol-5-Ylamino)-5-Trifluoromethyl- Pyrimidin-4-Ylamino]-Methyl}-Phenyl)-Methanesulfonamide, PDB code: 6yr9:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 18 in 6yr9

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Fluorine binding site 1 out of 18 in the Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-(2- {[2-(2-Oxo-2,3-Dihydro-1H-Indol-5-Ylamino)-5-Trifluoromethyl- Pyrimidin-4-Ylamino]-Methyl}-Phenyl)-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-(2- {[2-(2-Oxo-2,3-Dihydro-1H-Indol-5-Ylamino)-5-Trifluoromethyl- Pyrimidin-4-Ylamino]-Methyl}-Phenyl)-Methanesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:20.2
occ:1.00
 F8 A:P9K701 0.0 20.2 1.0
C7 A:P9K701 1.3 19.9 1.0
F9 A:P9K701 2.1 20.1 1.0
F10 A:P9K701 2.2 19.9 1.0
C1 A:P9K701 2.4 19.2 1.0
N22 A:P9K701 3.0 19.4 1.0
C2 A:P9K701 3.0 19.1 1.0
CD1 A:LEU567 3.3 25.6 1.0
C6 A:P9K701 3.5 18.7 1.0
CB A:ALA452 3.6 21.0 1.0
O33 A:P9K701 4.1 21.2 1.0
CB A:ASP564 4.1 18.7 1.0
CG1 A:VAL436 4.2 22.1 1.0
N3 A:P9K701 4.3 19.2 1.0
CB A:MET499 4.3 21.4 1.0
C23 A:P9K701 4.4 20.4 1.0
CG A:MET499 4.4 21.4 1.0
CG A:LYS454 4.6 23.7 1.0
N5 A:P9K701 4.6 19.1 1.0
CG A:LEU567 4.7 26.9 1.0
CD A:LYS454 4.8 24.0 1.0
C24 A:P9K701 4.9 21.6 1.0
C4 A:P9K701 4.9 20.0 1.0
CG A:ASP564 5.0 22.4 1.0
CA A:ALA452 5.0 21.9 1.0

Fluorine binding site 2 out of 18 in 6yr9

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Fluorine binding site 2 out of 18 in the Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-(2- {[2-(2-Oxo-2,3-Dihydro-1H-Indol-5-Ylamino)-5-Trifluoromethyl- Pyrimidin-4-Ylamino]-Methyl}-Phenyl)-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-(2- {[2-(2-Oxo-2,3-Dihydro-1H-Indol-5-Ylamino)-5-Trifluoromethyl- Pyrimidin-4-Ylamino]-Methyl}-Phenyl)-Methanesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:20.1
occ:1.00
 F9 A:P9K701 0.0 20.1 1.0
C7 A:P9K701 1.3 19.9 1.0
F8 A:P9K701 2.1 20.2 1.0
F10 A:P9K701 2.1 19.9 1.0
C1 A:P9K701 2.3 19.2 1.0
O33 A:P9K701 2.9 21.2 1.0
C2 A:P9K701 3.1 19.1 1.0
N22 A:P9K701 3.1 19.4 1.0
N A:ASP564 3.2 18.0 1.0
CB A:ASP564 3.2 18.7 1.0
C6 A:P9K701 3.4 18.7 1.0
CA A:ASP564 3.8 18.6 1.0
CD1 A:LEU553 3.8 18.4 1.0
CD1 A:LEU567 3.9 25.6 1.0
S31 A:P9K701 4.1 22.0 1.0
C A:GLY563 4.2 18.5 1.0
CG2 A:VAL484 4.2 25.8 1.0
N3 A:P9K701 4.3 19.2 1.0
CA A:GLY563 4.3 18.7 1.0
C23 A:P9K701 4.3 20.4 1.0
O35 A:P9K701 4.4 21.6 1.0
N5 A:P9K701 4.5 19.1 1.0
CG A:ASP564 4.6 22.4 1.0
CG1 A:VAL484 4.7 24.8 1.0
C4 A:P9K701 4.8 20.0 1.0
CB A:VAL484 4.8 25.0 1.0
C24 A:P9K701 4.9 21.6 1.0

Fluorine binding site 3 out of 18 in 6yr9

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Fluorine binding site 3 out of 18 in the Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-(2- {[2-(2-Oxo-2,3-Dihydro-1H-Indol-5-Ylamino)-5-Trifluoromethyl- Pyrimidin-4-Ylamino]-Methyl}-Phenyl)-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-(2- {[2-(2-Oxo-2,3-Dihydro-1H-Indol-5-Ylamino)-5-Trifluoromethyl- Pyrimidin-4-Ylamino]-Methyl}-Phenyl)-Methanesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:19.9
occ:1.00
 F10 A:P9K701 0.0 19.9 1.0
C7 A:P9K701 1.4 19.9 1.0
F9 A:P9K701 2.1 20.1 1.0
F8 A:P9K701 2.2 20.2 1.0
C1 A:P9K701 2.4 19.2 1.0
C6 A:P9K701 2.8 18.7 1.0
CB A:MET499 3.2 21.4 1.0
O A:GLU500 3.6 24.7 1.0
C2 A:P9K701 3.7 19.1 1.0
CB A:ALA452 3.8 21.0 1.0
CG A:MET499 3.8 21.4 1.0
CG2 A:VAL484 4.0 25.8 1.0
CB A:VAL484 4.1 25.0 1.0
N5 A:P9K701 4.1 19.1 1.0
CG1 A:VAL484 4.2 24.8 1.0
CE A:MET499 4.3 23.6 1.0
CB A:ASP564 4.3 18.7 1.0
N22 A:P9K701 4.3 19.4 1.0
CA A:MET499 4.6 22.3 1.0
N A:ASP564 4.6 18.0 1.0
C A:GLU500 4.7 24.3 1.0
C A:MET499 4.7 22.5 1.0
N3 A:P9K701 4.8 19.2 1.0
N A:GLU500 4.8 22.9 1.0
CD1 A:LEU553 4.8 18.4 1.0
C4 A:P9K701 4.9 20.0 1.0
SD A:MET499 4.9 23.2 1.0
CA A:ASP564 5.0 18.6 1.0

Fluorine binding site 4 out of 18 in 6yr9

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Fluorine binding site 4 out of 18 in the Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-(2- {[2-(2-Oxo-2,3-Dihydro-1H-Indol-5-Ylamino)-5-Trifluoromethyl- Pyrimidin-4-Ylamino]-Methyl}-Phenyl)-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-(2- {[2-(2-Oxo-2,3-Dihydro-1H-Indol-5-Ylamino)-5-Trifluoromethyl- Pyrimidin-4-Ylamino]-Methyl}-Phenyl)-Methanesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F701

b:27.9
occ:0.50
 F8 B:P9K701 0.0 27.9 0.5
F8 B:P9K701 0.1 19.3 0.5
C7 B:P9K701 1.3 18.4 0.5
C7 B:P9K701 1.3 27.3 0.5
F9 B:P9K701 2.0 18.1 0.5
F10 B:P9K701 2.1 18.8 0.5
F9 B:P9K701 2.1 27.1 0.5
F10 B:P9K701 2.1 27.5 0.5
C1 B:P9K701 2.4 26.3 0.5
C1 B:P9K701 2.4 17.3 0.5
N22 B:P9K701 3.0 26.5 0.5
C2 B:P9K701 3.0 26.1 0.5
N22 B:P9K701 3.1 17.1 0.5
C2 B:P9K701 3.1 17.0 0.5
C6 B:P9K701 3.5 25.7 0.5
C6 B:P9K701 3.5 16.7 0.5
CD1 B:LEU567 3.6 23.3 1.0
CB B:ALA452 3.6 26.2 1.0
CB B:ASP564 4.0 19.8 1.0
O33 B:P9K701 4.1 16.7 0.5
O33 B:P9K701 4.1 27.6 0.5
CB B:MET499 4.2 22.4 1.0
CG B:MET499 4.3 22.5 1.0
N3 B:P9K701 4.3 25.6 0.5
C23 B:P9K701 4.4 27.1 0.5
N3 B:P9K701 4.4 16.8 0.5
C23 B:P9K701 4.5 17.2 0.5
CG1 B:VAL436 4.5 35.1 1.0
N5 B:P9K701 4.7 25.5 0.5
N5 B:P9K701 4.7 16.7 0.5
CG B:LYS454 4.8 31.2 1.0
CG B:ASP564 4.8 23.6 1.0
N B:ASP564 4.9 18.9 1.0
C24 B:P9K701 4.9 27.8 0.5
CD B:LYS454 4.9 30.5 1.0
C4 B:P9K701 4.9 25.4 0.5
C4 B:P9K701 5.0 16.9 0.5

Fluorine binding site 5 out of 18 in 6yr9

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Fluorine binding site 5 out of 18 in the Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-(2- {[2-(2-Oxo-2,3-Dihydro-1H-Indol-5-Ylamino)-5-Trifluoromethyl- Pyrimidin-4-Ylamino]-Methyl}-Phenyl)-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-(2- {[2-(2-Oxo-2,3-Dihydro-1H-Indol-5-Ylamino)-5-Trifluoromethyl- Pyrimidin-4-Ylamino]-Methyl}-Phenyl)-Methanesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F701

b:19.3
occ:0.50
 F8 B:P9K701 0.0 19.3 0.5
F8 B:P9K701 0.1 27.9 0.5
C7 B:P9K701 1.3 18.4 0.5
C7 B:P9K701 1.4 27.3 0.5
F9 B:P9K701 2.1 18.1 0.5
F10 B:P9K701 2.1 18.8 0.5
F10 B:P9K701 2.1 27.5 0.5
F9 B:P9K701 2.2 27.1 0.5
C1 B:P9K701 2.3 26.3 0.5
C1 B:P9K701 2.4 17.3 0.5
N22 B:P9K701 3.0 26.5 0.5
C2 B:P9K701 3.0 26.1 0.5
C2 B:P9K701 3.1 17.0 0.5
N22 B:P9K701 3.1 17.1 0.5
C6 B:P9K701 3.4 25.7 0.5
C6 B:P9K701 3.5 16.7 0.5
CB B:ALA452 3.5 26.2 1.0
CD1 B:LEU567 3.6 23.3 1.0
CB B:ASP564 4.1 19.8 1.0
CB B:MET499 4.1 22.4 1.0
O33 B:P9K701 4.2 16.7 0.5
O33 B:P9K701 4.2 27.6 0.5
N3 B:P9K701 4.3 25.6 0.5
CG B:MET499 4.3 22.5 1.0
N3 B:P9K701 4.3 16.8 0.5
C23 B:P9K701 4.4 27.1 0.5
CG1 B:VAL436 4.4 35.1 1.0
C23 B:P9K701 4.4 17.2 0.5
N5 B:P9K701 4.6 25.5 0.5
N5 B:P9K701 4.7 16.7 0.5
CG B:LYS454 4.8 31.2 1.0
C4 B:P9K701 4.9 25.4 0.5
CA B:ALA452 4.9 26.5 1.0
C24 B:P9K701 4.9 27.8 0.5
C4 B:P9K701 4.9 16.9 0.5
CD B:LYS454 5.0 30.5 1.0
CG B:ASP564 5.0 23.6 1.0
N B:ASP564 5.0 18.9 1.0

Fluorine binding site 6 out of 18 in 6yr9

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Fluorine binding site 6 out of 18 in the Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-(2- {[2-(2-Oxo-2,3-Dihydro-1H-Indol-5-Ylamino)-5-Trifluoromethyl- Pyrimidin-4-Ylamino]-Methyl}-Phenyl)-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-(2- {[2-(2-Oxo-2,3-Dihydro-1H-Indol-5-Ylamino)-5-Trifluoromethyl- Pyrimidin-4-Ylamino]-Methyl}-Phenyl)-Methanesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F701

b:27.1
occ:0.50
 F9 B:P9K701 0.0 27.1 0.5
F9 B:P9K701 0.1 18.1 0.5
C7 B:P9K701 1.3 27.3 0.5
C7 B:P9K701 1.4 18.4 0.5
F10 B:P9K701 2.1 18.8 0.5
F10 B:P9K701 2.1 27.5 0.5
F8 B:P9K701 2.1 27.9 0.5
F8 B:P9K701 2.2 19.3 0.5
C1 B:P9K701 2.4 26.3 0.5
C1 B:P9K701 2.4 17.3 0.5
O33 B:P9K701 3.0 27.6 0.5
O33 B:P9K701 3.0 16.7 0.5
N B:ASP564 3.1 18.9 1.0
C2 B:P9K701 3.2 26.1 0.5
N22 B:P9K701 3.2 26.5 0.5
C2 B:P9K701 3.2 17.0 0.5
N22 B:P9K701 3.3 17.1 0.5
CB B:ASP564 3.3 19.8 1.0
C6 B:P9K701 3.3 25.7 0.5
C6 B:P9K701 3.4 16.7 0.5
CD1 B:LEU553 3.7 19.4 1.0
CA B:ASP564 3.8 18.6 1.0
CG2 B:VAL484 4.0 23.1 1.0
C B:GLY563 4.1 19.2 1.0
CA B:GLY563 4.1 18.7 1.0
S31 B:P9K701 4.2 27.7 0.5
S31 B:P9K701 4.2 16.9 0.5
CD1 B:LEU567 4.4 23.3 1.0
N3 B:P9K701 4.4 25.6 0.5
CG1 B:VAL484 4.4 24.2 1.0
N3 B:P9K701 4.4 16.8 0.5
C23 B:P9K701 4.5 27.1 0.5
O35 B:P9K701 4.5 27.7 0.5
N5 B:P9K701 4.5 25.5 0.5
O35 B:P9K701 4.5 16.9 0.5
N5 B:P9K701 4.5 16.7 0.5
C23 B:P9K701 4.6 17.2 0.5
CB B:VAL484 4.6 23.0 1.0
CG B:ASP564 4.6 23.6 1.0
C4 B:P9K701 4.9 25.4 0.5
C4 B:P9K701 4.9 16.9 0.5

Fluorine binding site 7 out of 18 in 6yr9

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Fluorine binding site 7 out of 18 in the Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-(2- {[2-(2-Oxo-2,3-Dihydro-1H-Indol-5-Ylamino)-5-Trifluoromethyl- Pyrimidin-4-Ylamino]-Methyl}-Phenyl)-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-(2- {[2-(2-Oxo-2,3-Dihydro-1H-Indol-5-Ylamino)-5-Trifluoromethyl- Pyrimidin-4-Ylamino]-Methyl}-Phenyl)-Methanesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F701

b:18.1
occ:0.50
 F9 B:P9K701 0.0 18.1 0.5
F9 B:P9K701 0.1 27.1 0.5
C7 B:P9K701 1.3 27.3 0.5
C7 B:P9K701 1.3 18.4 0.5
F8 B:P9K701 2.0 27.9 0.5
F10 B:P9K701 2.1 18.8 0.5
F8 B:P9K701 2.1 19.3 0.5
F10 B:P9K701 2.1 27.5 0.5
C1 B:P9K701 2.3 26.3 0.5
C1 B:P9K701 2.4 17.3 0.5
O33 B:P9K701 3.0 27.6 0.5
O33 B:P9K701 3.0 16.7 0.5
C2 B:P9K701 3.1 26.1 0.5
N22 B:P9K701 3.1 26.5 0.5
C2 B:P9K701 3.1 17.0 0.5
N B:ASP564 3.2 18.9 1.0
N22 B:P9K701 3.2 17.1 0.5
CB B:ASP564 3.3 19.8 1.0
C6 B:P9K701 3.4 25.7 0.5
C6 B:P9K701 3.4 16.7 0.5
CD1 B:LEU553 3.7 19.4 1.0
CA B:ASP564 3.8 18.6 1.0
CG2 B:VAL484 4.1 23.1 1.0
C B:GLY563 4.1 19.2 1.0
S31 B:P9K701 4.2 27.7 0.5
S31 B:P9K701 4.2 16.9 0.5
CA B:GLY563 4.2 18.7 1.0
CD1 B:LEU567 4.2 23.3 1.0
N3 B:P9K701 4.3 25.6 0.5
N3 B:P9K701 4.4 16.8 0.5
C23 B:P9K701 4.4 27.1 0.5
C23 B:P9K701 4.5 17.2 0.5
O35 B:P9K701 4.5 27.7 0.5
N5 B:P9K701 4.5 25.5 0.5
O35 B:P9K701 4.5 16.9 0.5
N5 B:P9K701 4.5 16.7 0.5
CG1 B:VAL484 4.6 24.2 1.0
CG B:ASP564 4.6 23.6 1.0
CB B:VAL484 4.7 23.0 1.0
C4 B:P9K701 4.8 25.4 0.5
C4 B:P9K701 4.9 16.9 0.5
C24 B:P9K701 5.0 27.8 0.5

Fluorine binding site 8 out of 18 in 6yr9

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Fluorine binding site 8 out of 18 in the Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-(2- {[2-(2-Oxo-2,3-Dihydro-1H-Indol-5-Ylamino)-5-Trifluoromethyl- Pyrimidin-4-Ylamino]-Methyl}-Phenyl)-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-(2- {[2-(2-Oxo-2,3-Dihydro-1H-Indol-5-Ylamino)-5-Trifluoromethyl- Pyrimidin-4-Ylamino]-Methyl}-Phenyl)-Methanesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F701

b:27.5
occ:0.50
 F10 B:P9K701 0.0 27.5 0.5
F10 B:P9K701 0.1 18.8 0.5
C7 B:P9K701 1.3 27.3 0.5
C7 B:P9K701 1.4 18.4 0.5
F9 B:P9K701 2.1 27.1 0.5
F8 B:P9K701 2.1 27.9 0.5
F8 B:P9K701 2.1 19.3 0.5
F9 B:P9K701 2.1 18.1 0.5
C1 B:P9K701 2.4 26.3 0.5
C1 B:P9K701 2.4 17.3 0.5
C6 B:P9K701 2.7 25.7 0.5
C6 B:P9K701 2.8 16.7 0.5
CB B:MET499 3.2 22.4 1.0
O B:GLU500 3.4 21.7 1.0
C2 B:P9K701 3.7 26.1 0.5
C2 B:P9K701 3.8 17.0 0.5
CB B:ALA452 3.9 26.2 1.0
CG B:MET499 3.9 22.5 1.0
CG2 B:VAL484 4.0 23.1 1.0
N5 B:P9K701 4.0 25.5 0.5
CB B:VAL484 4.1 23.0 1.0
N5 B:P9K701 4.1 16.7 0.5
CG1 B:VAL484 4.1 24.2 1.0
CE B:MET499 4.3 25.8 1.0
N22 B:P9K701 4.3 26.5 0.5
N22 B:P9K701 4.4 17.1 0.5
CB B:ASP564 4.5 19.8 1.0
C B:GLU500 4.5 21.8 1.0
CA B:MET499 4.5 23.1 1.0
C B:MET499 4.6 22.9 1.0
N B:GLU500 4.7 23.1 1.0
N B:ASP564 4.7 18.9 1.0
N3 B:P9K701 4.8 25.6 0.5
CD1 B:LEU553 4.8 19.4 1.0
N3 B:P9K701 4.8 16.8 0.5
C4 B:P9K701 4.8 25.4 0.5
C4 B:P9K701 4.9 16.9 0.5
SD B:MET499 5.0 27.5 1.0

Fluorine binding site 9 out of 18 in 6yr9

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Fluorine binding site 9 out of 18 in the Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-(2- {[2-(2-Oxo-2,3-Dihydro-1H-Indol-5-Ylamino)-5-Trifluoromethyl- Pyrimidin-4-Ylamino]-Methyl}-Phenyl)-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-(2- {[2-(2-Oxo-2,3-Dihydro-1H-Indol-5-Ylamino)-5-Trifluoromethyl- Pyrimidin-4-Ylamino]-Methyl}-Phenyl)-Methanesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F701

b:18.8
occ:0.50
 F10 B:P9K701 0.0 18.8 0.5
F10 B:P9K701 0.1 27.5 0.5
C7 B:P9K701 1.3 27.3 0.5
C7 B:P9K701 1.3 18.4 0.5
F9 B:P9K701 2.1 27.1 0.5
F8 B:P9K701 2.1 27.9 0.5
F9 B:P9K701 2.1 18.1 0.5
F8 B:P9K701 2.1 19.3 0.5
C1 B:P9K701 2.3 26.3 0.5
C1 B:P9K701 2.4 17.3 0.5
C6 B:P9K701 2.7 25.7 0.5
C6 B:P9K701 2.7 16.7 0.5
CB B:MET499 3.3 22.4 1.0
O B:GLU500 3.4 21.7 1.0
C2 B:P9K701 3.7 26.1 0.5
C2 B:P9K701 3.7 17.0 0.5
CB B:ALA452 3.8 26.2 1.0
CG B:MET499 3.9 22.5 1.0
N5 B:P9K701 4.0 25.5 0.5
CG2 B:VAL484 4.0 23.1 1.0
N5 B:P9K701 4.0 16.7 0.5
CB B:VAL484 4.1 23.0 1.0
CG1 B:VAL484 4.1 24.2 1.0
N22 B:P9K701 4.2 26.5 0.5
N22 B:P9K701 4.3 17.1 0.5
CE B:MET499 4.3 25.8 1.0
CB B:ASP564 4.5 19.8 1.0
C B:GLU500 4.5 21.8 1.0
CA B:MET499 4.6 23.1 1.0
C B:MET499 4.6 22.9 1.0
N B:GLU500 4.7 23.1 1.0
N3 B:P9K701 4.7 25.6 0.5
N B:ASP564 4.7 18.9 1.0
CD1 B:LEU553 4.7 19.4 1.0
N3 B:P9K701 4.8 16.8 0.5
C4 B:P9K701 4.8 25.4 0.5
C4 B:P9K701 4.8 16.9 0.5

Fluorine binding site 10 out of 18 in 6yr9

Go back to Fluorine Binding Sites List in 6yr9
Fluorine binding site 10 out of 18 in the Focal Adhesion Kinase Catalytic Domain in Complex with N-Methyl-N-(2- {[2-(2-Oxo-2,3-Dihydro-1H-Indol-5-Ylamino)-5-Trifluoromethyl- Pyrimidin-4-Ylamino]-Methyl}-Phenyl)-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-(2- {[2-(2-Oxo-2,3-Dihydro-1H-Indol-5-Ylamino)-5-Trifluoromethyl- Pyrimidin-4-Ylamino]-Methyl}-Phenyl)-Methanesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F701

b:21.8
occ:0.50
 F8 C:P9K701 0.0 21.8 0.5
F8 C:P9K701 0.1 33.8 0.5
C7 C:P9K701 1.3 33.6 0.5
C7 C:P9K701 1.3 21.4 0.5
F9 C:P9K701 2.1 33.4 0.5
F10 C:P9K701 2.1 33.7 0.5
F10 C:P9K701 2.1 21.7 0.5
F9 C:P9K701 2.1 21.2 0.5
C1 C:P9K701 2.4 21.2 0.5
C1 C:P9K701 2.4 33.4 0.5
O33 C:P9K701 2.9 21.9 0.5
O33 C:P9K701 3.0 35.2 0.5
N22 C:P9K701 3.1 21.2 0.5
C2 C:P9K701 3.1 21.3 0.5
C2 C:P9K701 3.1 33.6 0.5
N22 C:P9K701 3.1 33.8 0.5
N C:ASP564 3.1 28.3 1.0
CB C:ASP564 3.3 28.8 1.0
C6 C:P9K701 3.4 20.7 0.5
C6 C:P9K701 3.4 32.9 0.5
CA C:ASP564 3.8 28.4 1.0
CD1 C:LEU553 3.8 22.1 1.0
C C:GLY563 4.1 28.8 1.0
CG2 C:VAL484 4.2 31.8 1.0
CD1 C:LEU567 4.2 34.1 1.0
S31 C:P9K701 4.2 22.0 0.5
S31 C:P9K701 4.2 35.2 0.5
CA C:GLY563 4.2 29.1 1.0
N3 C:P9K701 4.3 21.4 0.5
C23 C:P9K701 4.4 21.2 0.5
N3 C:P9K701 4.4 33.4 0.5
C23 C:P9K701 4.4 34.0 0.5
O35 C:P9K701 4.5 21.8 0.5
O35 C:P9K701 4.5 35.2 0.5
N5 C:P9K701 4.6 20.8 0.5
N5 C:P9K701 4.6 32.9 0.5
CG C:ASP564 4.6 31.1 1.0
CG1 C:VAL484 4.6 31.5 1.0
CB C:VAL484 4.8 31.8 1.0
C4 C:P9K701 4.9 21.4 0.5
C24 C:P9K701 4.9 21.4 0.5
C4 C:P9K701 4.9 33.2 0.5
N30 C:P9K701 5.0 21.6 0.5

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 04:46:07 2024

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