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Fluorine in PDB 3cth: 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: 3cth was solved by J.Sack, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 15.25 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 42.752, 47.637, 152.471, 90.00, 90.00, 90.00
R / Rfree (%) 20.7 / 27.3

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 3cth). 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: 3cth:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3cth

Go back to Fluorine Binding Sites List in 3cth
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:41.9
occ:1.00
F28 A:3192001 0.0 41.9 1.0
C15 A:3192001 1.3 39.1 1.0
C5 A:3192001 2.3 37.4 1.0
C6 A:3192001 2.4 39.0 1.0
CD2 A:HIS1202 3.2 31.2 1.0
CD1 A:LEU1195 3.4 29.2 1.0
NE2 A:HIS1202 3.5 31.4 1.0
C1 A:3192001 3.6 37.2 1.0
C2 A:3192001 3.6 37.7 1.0
CE2 A:PHE1200 3.8 34.9 1.0
C11 A:3192001 4.1 38.6 1.0
O A:VAL1220 4.2 25.9 1.0
CG1 A:VAL1220 4.2 28.8 1.0
CE2 A:PHE1134 4.2 55.9 1.0
CG A:HIS1202 4.3 30.1 1.0
CA A:ALA1221 4.4 24.1 1.0
CZ A:PHE1200 4.4 33.0 1.0
C A:VAL1220 4.5 27.8 1.0
O A:ALA1221 4.5 31.7 1.0
C A:ALA1221 4.5 31.4 1.0
CD2 A:PHE1200 4.5 33.4 1.0
N A:ALA1221 4.6 24.5 1.0
CE1 A:HIS1202 4.6 31.0 1.0
CG A:LEU1195 4.6 29.6 1.0
CD2 A:LEU1195 4.6 31.7 1.0
CD2 A:PHE1134 4.8 53.9 1.0
CG1 A:VAL1139 4.8 29.9 1.0
CB A:VAL1220 4.9 29.0 1.0
CZ A:PHE1134 5.0 54.1 1.0

Fluorine binding site 2 out of 2 in 3cth

Go back to Fluorine Binding Sites List in 3cth
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:42.7
occ:1.00
F29 A:3192001 0.0 42.7 1.0
C16 A:3192001 1.3 41.3 1.0
C8 A:3192001 2.4 40.3 1.0
C13 A:3192001 2.4 36.9 1.0
O27 A:3192001 2.8 35.7 1.0
CG1 A:VAL1092 2.9 0.2 1.0
CD1 A:LEU1157 3.1 49.2 1.0
C14 A:3192001 3.5 34.3 1.0
C12 A:3192001 3.6 39.3 1.0
C4 A:3192001 3.7 35.2 1.0
C7 A:3192001 3.8 35.3 1.0
CD A:LYS1110 3.9 78.6 1.0
CB A:LYS1110 3.9 83.4 1.0
CG A:LYS1110 3.9 79.8 1.0
CG2 A:VAL1092 3.9 0.1 1.0
CB A:VAL1092 4.0 0.5 1.0
C3 A:3192001 4.1 35.2 1.0
CB A:ALA1108 4.3 74.7 1.0
CG A:LEU1157 4.6 49.9 1.0
O26 A:3192001 4.7 44.0 1.0
C9 A:3192001 4.7 35.0 1.0
CE2 A:PHE1223 4.8 49.1 1.0
N23 A:3192001 4.8 41.5 1.0
N A:LYS1110 4.8 81.3 1.0
CA A:LYS1110 5.0 82.2 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: Wed Jul 31 17:36:18 2024

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