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Fluorine in PDB 3f82: Crystal Structure of the Tyrosine Kinase Domain of the Hepatocyte Growth Factor Receptor C-Met in Complex with N- (4-(2-Amino-3-Chloropyridin-4-Yloxy)-3-Fluorophenyl)-4- Ethoxy-1-(4-Fluorophenyl)-2-Oxo-1,2-Dihydropyridine-3- Carboxamide

Enzymatic activity of Crystal Structure of the Tyrosine Kinase Domain of the Hepatocyte Growth Factor Receptor C-Met in Complex with N- (4-(2-Amino-3-Chloropyridin-4-Yloxy)-3-Fluorophenyl)-4- Ethoxy-1-(4-Fluorophenyl)-2-Oxo-1,2-Dihydropyridine-3- Carboxamide

All present enzymatic activity of Crystal Structure of the Tyrosine Kinase Domain of the Hepatocyte Growth Factor Receptor C-Met in Complex with N- (4-(2-Amino-3-Chloropyridin-4-Yloxy)-3-Fluorophenyl)-4- Ethoxy-1-(4-Fluorophenyl)-2-Oxo-1,2-Dihydropyridine-3- Carboxamide:
2.7.10.1;

Protein crystallography data

The structure of Crystal Structure of the Tyrosine Kinase Domain of the Hepatocyte Growth Factor Receptor C-Met in Complex with N- (4-(2-Amino-3-Chloropyridin-4-Yloxy)-3-Fluorophenyl)-4- Ethoxy-1-(4-Fluorophenyl)-2-Oxo-1,2-Dihydropyridine-3- Carboxamide, PDB code: 3f82 was solved by J.Sack, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 16.54 / 2.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 42.670, 46.883, 157.650, 90.00, 90.00, 90.00
R / Rfree (%) 18 / 25.3

Other elements in 3f82:

The structure of Crystal Structure of the Tyrosine Kinase Domain of the Hepatocyte Growth Factor Receptor C-Met in Complex with N- (4-(2-Amino-3-Chloropyridin-4-Yloxy)-3-Fluorophenyl)-4- Ethoxy-1-(4-Fluorophenyl)-2-Oxo-1,2-Dihydropyridine-3- Carboxamide also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the Tyrosine Kinase Domain of the Hepatocyte Growth Factor Receptor C-Met in Complex with N- (4-(2-Amino-3-Chloropyridin-4-Yloxy)-3-Fluorophenyl)-4- Ethoxy-1-(4-Fluorophenyl)-2-Oxo-1,2-Dihydropyridine-3- Carboxamide (pdb code 3f82). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of the Tyrosine Kinase Domain of the Hepatocyte Growth Factor Receptor C-Met in Complex with N- (4-(2-Amino-3-Chloropyridin-4-Yloxy)-3-Fluorophenyl)-4- Ethoxy-1-(4-Fluorophenyl)-2-Oxo-1,2-Dihydropyridine-3- Carboxamide, PDB code: 3f82:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3f82

Go back to Fluorine Binding Sites List in 3f82
Fluorine binding site 1 out of 2 in the Crystal Structure of the Tyrosine Kinase Domain of the Hepatocyte Growth Factor Receptor C-Met in Complex with N- (4-(2-Amino-3-Chloropyridin-4-Yloxy)-3-Fluorophenyl)-4- Ethoxy-1-(4-Fluorophenyl)-2-Oxo-1,2-Dihydropyridine-3- 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 the Tyrosine Kinase Domain of the Hepatocyte Growth Factor Receptor C-Met in Complex with N- (4-(2-Amino-3-Chloropyridin-4-Yloxy)-3-Fluorophenyl)-4- Ethoxy-1-(4-Fluorophenyl)-2-Oxo-1,2-Dihydropyridine-3- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2001

b:28.5
occ:1.00
 F34 A:3532001 0.0 28.5 1.0
C14 A:3532001 1.3 20.4 1.0
C6 A:3532001 2.3 18.1 1.0
C5 A:3532001 2.4 18.0 1.0
CD1 A:LEU1195 3.1 18.2 1.0
C2 A:3532001 3.6 19.3 1.0
C1 A:3532001 3.6 17.9 1.0
CG1 A:VAL1220 3.7 13.5 1.0
O A:VAL1220 3.8 11.2 1.0
CG1 A:VAL1139 3.8 14.7 1.0
CD2 A:HIS1202 3.9 17.5 1.0
CD2 A:LEU1195 3.9 20.6 1.0
CG A:LEU1195 4.1 18.0 1.0
C A:VAL1220 4.1 13.4 1.0
C10 A:3532001 4.1 21.0 1.0
CE2 A:PHE1200 4.2 17.9 1.0
NE2 A:HIS1202 4.2 17.2 1.0
CB A:VAL1220 4.3 13.7 1.0
CE2 A:PHE1134 4.3 42.6 1.0
CD2 A:PHE1134 4.4 40.9 1.0
N A:ALA1221 4.5 12.2 1.0
CA A:ALA1221 4.5 12.2 1.0
CZ A:PHE1200 4.7 16.6 1.0
CA A:VAL1220 4.8 11.2 1.0
CB A:VAL1139 4.9 15.3 1.0
CD2 A:PHE1200 4.9 16.1 1.0
C A:ALA1221 4.9 16.6 1.0

Fluorine binding site 2 out of 2 in 3f82

Go back to Fluorine Binding Sites List in 3f82
Fluorine binding site 2 out of 2 in the Crystal Structure of the Tyrosine Kinase Domain of the Hepatocyte Growth Factor Receptor C-Met in Complex with N- (4-(2-Amino-3-Chloropyridin-4-Yloxy)-3-Fluorophenyl)-4- Ethoxy-1-(4-Fluorophenyl)-2-Oxo-1,2-Dihydropyridine-3- 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 the Tyrosine Kinase Domain of the Hepatocyte Growth Factor Receptor C-Met in Complex with N- (4-(2-Amino-3-Chloropyridin-4-Yloxy)-3-Fluorophenyl)-4- Ethoxy-1-(4-Fluorophenyl)-2-Oxo-1,2-Dihydropyridine-3- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2001

b:28.7
occ:1.00
 F35 A:3532001 0.0 28.7 1.0
C15 A:3532001 1.3 27.3 1.0
C8 A:3532001 2.3 25.7 1.0
C12 A:3532001 2.4 26.2 1.0
O32 A:3532001 2.8 26.6 1.0
CG1 A:VAL1092 3.2 47.8 1.0
CG2 A:VAL1092 3.3 48.0 1.0
CD1 A:LEU1157 3.5 31.0 1.0
C13 A:3532001 3.5 28.3 1.0
C11 A:3532001 3.6 23.5 1.0
C4 A:3532001 3.6 24.0 1.0
C7 A:3532001 3.7 26.4 1.0
CB A:LYS1110 3.8 36.0 1.0
CB A:VAL1092 3.9 48.3 1.0
C3 A:3532001 4.1 22.9 1.0
CB A:ALA1108 4.3 29.5 1.0
CG A:LYS1110 4.4 29.8 1.0
CA A:LYS1110 4.5 35.3 1.0
N A:LYS1110 4.5 35.6 1.0
CD A:LYS1110 4.5 35.4 1.0
C16 A:3532001 4.7 33.1 1.0
O31 A:3532001 4.8 30.5 1.0
N29 A:3532001 4.8 24.4 1.0
CG A:LEU1157 4.8 29.9 1.0
CE1 A:PHE1223 4.8 27.9 1.0
CA A:VAL1092 4.9 44.9 1.0
C A:VAL1109 4.9 39.2 1.0
C9 A:3532001 5.0 28.1 1.0

Reference:

G.M.Schroeder, Y.An, Z.W.Cai, X.T.Chen, C.Clark, L.A.Cornelius, J.Dai, J.Gullo-Brown, A.Gupta, B.Henley, J.T.Hunt, R.Jeyaseelan, A.Kamath, K.Kim, J.Lippy, L.J.Lombardo, V.Manne, S.Oppenheimer, J.S.Sack, R.J.Schmidt, G.Shen, K.Stefanski, J.S.Tokarski, G.L.Trainor, B.S.Wautlet, D.Wei, D.K.Williams, Y.Zhang, Y.Zhang, J.Fargnoli, R.M.Borzilleri. Discovery of N-(4-(2-Amino-3-Chloropyridin-4-Yloxy)-3- Fluorophenyl)-4-Ethoxy-1-(4-Fluorophenyl)-2-Oxo-1, 2-Dihydropyridine-3-Carboxamide (Bms-777607), A Selective and Orally Efficacious Inhibitor of the Met Kinase Superfamily J.Med.Chem. V. 52 1251 2009.
ISSN: ISSN 0022-2623
PubMed: 19260711
DOI: 10.1021/JM801586S
Page generated: Sun Dec 13 11:45:49 2020

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