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Fluorine in PDB 3ctj: Crystal Structure of the Tyrosine Kinase Domain of the Hepatocyte Growth Factor Receptor C-Met in Complex with A Aminopyridine Based Inhibitor

Enzymatic activity of Crystal Structure of the Tyrosine Kinase Domain of the Hepatocyte Growth Factor Receptor C-Met in Complex with A Aminopyridine Based Inhibitor

All present enzymatic activity of Crystal Structure of the Tyrosine Kinase Domain of the Hepatocyte Growth Factor Receptor C-Met in Complex with A Aminopyridine Based Inhibitor:
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 A Aminopyridine Based Inhibitor, PDB code: 3ctj was solved by J.Sack, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 42.813, 47.106, 153.422, 90.00, 90.00, 90.00
R / Rfree (%) 20.6 / 26.1

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 A Aminopyridine Based Inhibitor (pdb code 3ctj). 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 A Aminopyridine Based Inhibitor, PDB code: 3ctj:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3ctj

Go back to Fluorine Binding Sites List in 3ctj
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 A Aminopyridine Based 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 the Tyrosine Kinase Domain of the Hepatocyte Growth Factor Receptor C-Met in Complex with A Aminopyridine Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2001

b:43.8
occ:1.00
F31 A:3202001 0.0 43.8 1.0
C28 A:3202001 1.3 39.5 1.0
C27 A:3202001 2.3 38.2 1.0
C29 A:3202001 2.4 36.0 1.0
CG1 A:VAL1220 3.3 29.0 1.0
CD1 A:LEU1195 3.3 26.8 1.0
CD2 A:HIS1202 3.5 25.6 1.0
C26 A:3202001 3.6 36.7 1.0
C30 A:3202001 3.6 34.7 1.0
NE2 A:HIS1202 3.9 25.5 1.0
O A:VAL1220 3.9 26.0 1.0
C A:VAL1220 4.1 27.5 1.0
C23 A:3202001 4.1 35.5 1.0
N A:ALA1221 4.2 24.8 1.0
CA A:ALA1221 4.2 24.7 1.0
CB A:VAL1220 4.2 28.9 1.0
CE2 A:PHE1200 4.3 34.0 1.0
CD2 A:LEU1195 4.4 30.9 1.0
C A:ALA1221 4.4 29.9 1.0
O A:ALA1221 4.4 30.2 1.0
CG A:LEU1195 4.5 27.3 1.0
CE2 A:PHE1134 4.6 44.3 1.0
CG1 A:VAL1139 4.6 28.7 1.0
CG A:HIS1202 4.7 24.3 1.0
CA A:VAL1220 4.8 25.0 1.0
CZ A:PHE1200 4.9 32.1 1.0
CD2 A:PHE1134 4.9 42.0 1.0
CD2 A:PHE1200 5.0 31.4 1.0

Fluorine binding site 2 out of 2 in 3ctj

Go back to Fluorine Binding Sites List in 3ctj
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 A Aminopyridine Based 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 the Tyrosine Kinase Domain of the Hepatocyte Growth Factor Receptor C-Met in Complex with A Aminopyridine Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2001

b:46.2
occ:1.00
F17 A:3202001 0.0 46.2 1.0
C16 A:3202001 1.4 43.8 1.0
C15 A:3202001 2.4 42.5 1.0
C11 A:3202001 2.5 38.8 1.0
O10 A:3202001 2.8 34.2 1.0
CG2 A:VAL1092 3.5 86.1 1.0
C6 A:3202001 3.6 33.1 1.0
CG1 A:VAL1092 3.7 86.2 1.0
C14 A:3202001 3.7 41.9 1.0
C5 A:3202001 3.7 32.2 1.0
C12 A:3202001 3.8 39.1 1.0
CD1 A:LEU1157 4.0 46.3 1.0
CB A:VAL1092 4.0 86.5 1.0
C13 A:3202001 4.2 40.1 1.0
CG A:LYS1110 4.4 83.0 1.0
O24 A:3202001 4.6 43.6 1.0
CB A:ALA1108 4.7 59.2 1.0
N18 A:3202001 4.8 43.5 1.0
C1 A:3202001 4.9 32.6 1.0

Reference:

Z.-W.Cai, D.Wei, G.M.Schroeder, L.A.Cornelius, K.Kim, X.-T.Chen, R.J.Schmidt, D.K.Williams, J.S.Tokarski, Y.An, J.S.Sack, V.Manne, A.Kamath, Y.Zhang, P.Marathe, J.T.Hunt, L.J.Lombardo, J.Fargnoli, R.M.Borzilleri. Discovery of Orally Active Pyrrolopyridine- and Aminopyridine-Based Met Kinase Inhibitors Bioorg.Med.Chem.Lett. V. 18 3224 2008.
ISSN: ISSN 0960-894X
PubMed: 18479916
DOI: 10.1016/J.BMCL.2008.04.047
Page generated: Sun Dec 13 11:44:12 2020

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