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Fluorine in PDB 3ce3: Crystal Structure of the Tyrosine Kinase Domain of the Hepatocyte Growth Factor Receptor C-Met in Complex with A Pyrrolopyridinepyridone Based Inhibitor

Enzymatic activity of Crystal Structure of the Tyrosine Kinase Domain of the Hepatocyte Growth Factor Receptor C-Met in Complex with A Pyrrolopyridinepyridone 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 Pyrrolopyridinepyridone 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 Pyrrolopyridinepyridone Based Inhibitor, PDB code: 3ce3 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 / 2.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 43.040, 49.137, 159.324, 90.00, 90.00, 90.00
R / Rfree (%) 20.6 / 27.5

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 Pyrrolopyridinepyridone Based Inhibitor (pdb code 3ce3). 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 Pyrrolopyridinepyridone Based Inhibitor, PDB code: 3ce3:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3ce3

Go back to Fluorine Binding Sites List in 3ce3
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 Pyrrolopyridinepyridone 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 Pyrrolopyridinepyridone Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1401

b:50.7
occ:1.00
F14 A:1FN1401 0.0 50.7 1.0
C13 A:1FN1401 1.4 49.5 1.0
C8 A:1FN1401 2.4 48.6 1.0
C12 A:1FN1401 2.5 48.6 1.0
O7 A:1FN1401 2.7 49.1 1.0
CG1 A:VAL1092 3.4 0.3 1.0
CG A:LYS1110 3.5 94.2 1.0
C6 A:1FN1401 3.5 48.4 1.0
C9 A:1FN1401 3.7 48.6 1.0
C11 A:1FN1401 3.7 50.1 1.0
CD A:LYS1110 3.8 90.5 1.0
C5 A:1FN1401 3.8 49.7 1.0
CD1 A:LEU1157 3.9 67.7 1.0
CE A:LYS1110 4.1 85.0 1.0
C10 A:1FN1401 4.2 48.1 1.0
CB A:ALA1108 4.4 87.7 1.0
CB A:LYS1110 4.7 99.4 1.0
C1 A:1FN1401 4.7 49.3 1.0
CB A:VAL1092 4.8 0.7 1.0
N15 A:1FN1401 4.9 53.9 1.0
CE1 A:PHE1223 5.0 56.9 1.0

Fluorine binding site 2 out of 2 in 3ce3

Go back to Fluorine Binding Sites List in 3ce3
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 Pyrrolopyridinepyridone 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 Pyrrolopyridinepyridone Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1401

b:47.0
occ:1.00
F35 A:1FN1401 0.0 47.0 1.0
C32 A:1FN1401 1.2 44.8 1.0
C31 A:1FN1401 2.2 43.5 1.0
C33 A:1FN1401 2.3 44.0 1.0
C30 A:1FN1401 3.5 43.9 1.0
C34 A:1FN1401 3.6 44.2 1.0
CG1 A:VAL1220 3.6 39.7 1.0
CD1 A:LEU1195 3.7 45.0 1.0
CD2 A:HIS1202 3.9 47.6 1.0
O A:VAL1220 3.9 37.3 1.0
C26 A:1FN1401 4.0 46.1 1.0
CG1 A:VAL1139 4.1 44.5 1.0
CE2 A:PHE1134 4.1 67.4 1.0
NE2 A:HIS1202 4.3 47.2 1.0
CE2 A:PHE1200 4.3 49.0 1.0
C A:VAL1220 4.3 39.5 1.0
CA A:ALA1221 4.4 38.1 1.0
CD2 A:LEU1195 4.4 46.5 1.0
CD2 A:PHE1134 4.4 65.4 1.0
N A:ALA1221 4.5 37.8 1.0
CG A:LEU1195 4.7 45.9 1.0
CB A:VAL1220 4.7 39.3 1.0
C A:ALA1221 4.7 42.8 1.0
O A:ALA1221 4.9 41.1 1.0
CG A:HIS1202 4.9 46.0 1.0
CZ A:PHE1200 5.0 47.5 1.0

Reference:

K.S.Kim, L.Zhang, R.Schmidt, Z.W.Cai, D.Wei, D.K.Williams, L.J.Lombardo, G.L.Trainor, D.Xie, Y.Zhang, Y.An, J.S.Sack, J.S.Tokarski, C.Darienzo, A.Kamath, P.Marathe, Y.Zhang, J.Lippy, R.Jeyaseelan, B.Wautlet, B.Henley, J.Gullo-Brown, V.Manne, J.T.Hunt, J.Fargnoli, R.M.Borzilleri. Discovery of Pyrrolopyridine-Pyridone Based Inhibitors of Met Kinase: Synthesis, X-Ray Crystallographic Analysis, and Biological Activities. J.Med.Chem. V. 51 5330 2008.
ISSN: ISSN 0022-2623
PubMed: 18690676
DOI: 10.1021/JM800476Q
Page generated: Mon Jul 14 15:27:22 2025

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