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Fluorine in PDB 3c1x: Crystal Structure of the Tyrosine Kinase Domain of the Hepatocyte Growth Factor Receptor C-Met in Complex with A Pyrrolotriazine Based Inhibitor

Enzymatic activity of Crystal Structure of the Tyrosine Kinase Domain of the Hepatocyte Growth Factor Receptor C-Met in Complex with A Pyrrolotriazine 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 Pyrrolotriazine 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 Pyrrolotriazine Based Inhibitor, PDB code: 3c1x was solved by J.Sack, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.76 / 2.17
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 42.781, 46.153, 151.022, 90.00, 90.00, 90.00
R / Rfree (%) 20.5 / 26.2

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 Pyrrolotriazine Based Inhibitor (pdb code 3c1x). 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 Pyrrolotriazine Based Inhibitor, PDB code: 3c1x:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3c1x

Go back to Fluorine Binding Sites List in 3c1x
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 Pyrrolotriazine 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 Pyrrolotriazine Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1500

b:56.8
occ:1.00
F1 A:CKK1500 0.0 56.8 1.0
C2 A:CKK1500 1.3 50.4 1.0
C3 A:CKK1500 2.3 46.9 1.0
C5 A:CKK1500 2.3 48.6 1.0
CD1 A:LEU1195 3.2 36.5 1.0
CD2 A:HIS1202 3.4 33.0 1.0
C4 A:CKK1500 3.6 45.7 1.0
C6 A:CKK1500 3.6 46.9 1.0
CE2 A:PHE1200 3.7 40.4 1.0
NE2 A:HIS1202 3.8 32.7 1.0
C7 A:CKK1500 4.0 44.0 1.0
CG1 A:VAL1220 4.1 36.1 1.0
CD2 A:LEU1195 4.2 37.9 1.0
O A:VAL1220 4.3 36.6 1.0
CG A:LEU1195 4.3 36.4 1.0
CA A:ALA1221 4.4 33.2 1.0
CZ A:PHE1200 4.4 38.6 1.0
CE2 A:PHE1134 4.4 47.9 1.0
C A:VAL1220 4.4 36.7 1.0
CD2 A:PHE1200 4.4 38.3 1.0
CG A:HIS1202 4.5 31.8 1.0
O A:ALA1221 4.5 39.0 1.0
N A:ALA1221 4.5 33.2 1.0
C A:ALA1221 4.5 39.1 1.0
CG1 A:VAL1139 4.7 37.5 1.0
CB A:VAL1220 4.7 35.8 1.0
CD2 A:PHE1134 4.8 46.3 1.0
CE1 A:HIS1202 4.9 32.6 1.0

Fluorine binding site 2 out of 2 in 3c1x

Go back to Fluorine Binding Sites List in 3c1x
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 Pyrrolotriazine 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 Pyrrolotriazine Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1500

b:52.8
occ:1.00
F18 A:CKK1500 0.0 52.8 1.0
C17 A:CKK1500 1.3 52.7 1.0
C16 A:CKK1500 2.3 51.2 1.0
C21 A:CKK1500 2.4 51.5 1.0
O22 A:CKK1500 2.7 52.6 1.0
CG1 A:VAL1092 3.2 98.1 1.0
CD A:LYS1110 3.4 0.1 1.0
C23 A:CKK1500 3.5 51.2 1.0
C15 A:CKK1500 3.6 48.0 1.0
N24 A:CKK1500 3.6 51.0 1.0
C20 A:CKK1500 3.7 49.1 1.0
CD1 A:LEU1157 3.7 60.3 1.0
CG2 A:VAL1092 3.8 98.0 1.0
CE1 A:PHE1223 3.9 67.1 1.0
CB A:VAL1092 4.1 98.2 1.0
C19 A:CKK1500 4.1 47.2 1.0
CG A:LYS1110 4.3 95.2 1.0
CB A:LYS1110 4.3 82.0 1.0
CE A:LYS1110 4.3 0.9 1.0
CD1 A:PHE1223 4.4 66.2 1.0
O13 A:CKK1500 4.5 49.7 1.0
C27 A:CKK1500 4.7 51.7 1.0
N14 A:CKK1500 4.8 44.9 1.0
C25 A:CKK1500 4.9 49.8 1.0
CZ A:PHE1223 5.0 65.9 1.0
CG A:LEU1157 5.0 60.8 1.0

Reference:

G.M.Schroeder, X.T.Chen, D.K.Williams, D.S.Nirschl, Z.W.Cai, D.Wei, J.S.Tokarski, Y.An, J.Sack, Z.Chen, T.Huynh, W.Vaccaro, M.Poss, B.Wautlet, J.Gullo-Brown, K.Kellar, V.Manne, J.T.Hunt, T.W.Wong, L.J.Lombardo, J.Fargnoli, R.M.Borzilleri. Identification of Pyrrolo[2,1-F][1,2,4]Triazine-Based Inhibitors of Met Kinase. Bioorg.Med.Chem.Lett. V. 18 1945 2008.
ISSN: ISSN 0960-894X
PubMed: 18289854
DOI: 10.1016/J.BMCL.2008.01.121
Page generated: Wed Jul 31 17:20:14 2024

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