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Fluorine in PDB 3l8v: Crystal Structure of the Tyrosine Kinase Domain of the Hepatocyte Growth Factor Receptor C-Met in Complex with A Biarylamine Based Inhibitor

Enzymatic activity of Crystal Structure of the Tyrosine Kinase Domain of the Hepatocyte Growth Factor Receptor C-Met in Complex with A Biarylamine 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 Biarylamine 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 Biarylamine Based Inhibitor, PDB code: 3l8v was solved by J.Sack, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.18 / 2.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 42.800, 47.250, 154.500, 90.00, 90.00, 90.00
R / Rfree (%) 18.5 / 23.7

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 Biarylamine Based Inhibitor (pdb code 3l8v). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 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 Biarylamine Based Inhibitor, PDB code: 3l8v:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 3l8v

Go back to Fluorine Binding Sites List in 3l8v
Fluorine binding site 1 out of 3 in the Crystal Structure of the Tyrosine Kinase Domain of the Hepatocyte Growth Factor Receptor C-Met in Complex with A Biarylamine 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 Biarylamine Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:31.6
occ:1.00
F12 A:L8V1 0.0 31.6 1.0
C11 A:L8V1 1.3 28.6 1.0
C10 A:L8V1 2.3 26.4 1.0
C6 A:L8V1 2.4 26.8 1.0
O5 A:L8V1 2.8 25.6 1.0
CG2 A:VAL1092 3.2 43.9 1.0
CG1 A:VAL1092 3.2 43.8 1.0
C4 A:L8V1 3.6 23.7 1.0
C9 A:L8V1 3.6 25.1 1.0
C7 A:L8V1 3.6 24.7 1.0
CB A:LYS1110 3.9 37.6 1.0
CB A:VAL1092 3.9 44.4 1.0
C31 A:L8V1 3.9 22.3 1.0
CD1 A:LEU1157 4.0 30.4 1.0
C8 A:L8V1 4.1 23.2 1.0
CB A:ALA1108 4.3 25.4 1.0
CG A:LYS1110 4.3 37.9 1.0
N A:LYS1110 4.6 35.2 1.0
CA A:LYS1110 4.6 36.1 1.0
CD A:LYS1110 4.6 43.9 1.0
C3 A:L8V1 4.7 22.9 1.0
N13 A:L8V1 4.7 28.4 1.0
CG A:LEU1157 4.8 29.1 1.0
N19 A:L8V1 4.8 32.5 1.0
C A:ALA1108 5.0 30.9 1.0
CE2 A:PHE1223 5.0 42.0 1.0
CA A:VAL1092 5.0 41.6 1.0

Fluorine binding site 2 out of 3 in 3l8v

Go back to Fluorine Binding Sites List in 3l8v
Fluorine binding site 2 out of 3 in the Crystal Structure of the Tyrosine Kinase Domain of the Hepatocyte Growth Factor Receptor C-Met in Complex with A Biarylamine 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 Biarylamine Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:29.7
occ:1.00
F29 A:L8V1 0.0 29.7 1.0
C26 A:L8V1 1.3 26.7 1.0
C27 A:L8V1 2.3 25.9 1.0
C25 A:L8V1 2.4 25.0 1.0
CD1 A:LEU1195 3.1 19.7 1.0
CD2 A:HIS1202 3.3 21.0 1.0
C28 A:L8V1 3.6 28.1 1.0
CG1 A:VAL1220 3.6 16.9 1.0
C24 A:L8V1 3.7 23.3 1.0
NE2 A:HIS1202 3.7 21.1 1.0
CE2 A:PHE1200 3.8 25.6 1.0
CD2 A:LEU1195 4.1 22.4 1.0
C23 A:L8V1 4.1 26.6 1.0
CG A:LEU1195 4.2 20.1 1.0
CE2 A:PHE1134 4.2 38.1 1.0
O A:VAL1220 4.2 18.6 1.0
CG A:HIS1202 4.4 19.4 1.0
CD2 A:PHE1200 4.4 23.3 1.0
C A:VAL1220 4.5 18.4 1.0
CG1 A:VAL1139 4.5 19.5 1.0
CB A:VAL1220 4.6 17.2 1.0
F32 A:L8V1 4.6 30.9 1.0
CA A:ALA1221 4.7 17.5 1.0
N A:ALA1221 4.7 16.2 1.0
O A:ALA1221 4.7 22.2 1.0
CD2 A:PHE1134 4.7 35.7 1.0
CZ A:PHE1200 4.7 24.5 1.0
C A:ALA1221 4.8 22.8 1.0
CZ A:PHE1134 4.8 36.0 1.0
CE1 A:HIS1202 4.9 20.9 1.0

Fluorine binding site 3 out of 3 in 3l8v

Go back to Fluorine Binding Sites List in 3l8v
Fluorine binding site 3 out of 3 in the Crystal Structure of the Tyrosine Kinase Domain of the Hepatocyte Growth Factor Receptor C-Met in Complex with A Biarylamine Based Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the Tyrosine Kinase Domain of the Hepatocyte Growth Factor Receptor C-Met in Complex with A Biarylamine Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:30.9
occ:1.00
F32 A:L8V1 0.0 30.9 1.0
C28 A:L8V1 1.3 28.1 1.0
C27 A:L8V1 2.3 25.9 1.0
C23 A:L8V1 2.4 26.6 1.0
N22 A:L8V1 2.8 26.8 1.0
CB A:ASP1222 2.9 24.0 1.0
O A:HOH40 3.2 30.5 1.0
C26 A:L8V1 3.6 26.7 1.0
C20 A:L8V1 3.7 29.8 1.0
C24 A:L8V1 3.7 23.3 1.0
CG A:ASP1222 3.8 32.0 1.0
OD2 A:ASP1222 3.9 38.8 1.0
CA A:ASP1222 4.0 22.7 1.0
N A:ASP1222 4.1 21.5 1.0
O21 A:L8V1 4.1 29.8 1.0
C25 A:L8V1 4.1 25.0 1.0
O A:HOH53 4.2 38.4 1.0
O A:ASP1222 4.5 28.5 1.0
CZ A:PHE1200 4.6 24.5 1.0
C15 A:L8V1 4.6 30.7 1.0
F29 A:L8V1 4.6 29.7 1.0
C A:ALA1221 4.7 22.8 1.0
C A:ASP1222 4.7 30.0 1.0
C16 A:L8V1 4.8 28.3 1.0
CE2 A:PHE1200 4.9 25.6 1.0
OD1 A:ASP1222 5.0 32.1 1.0

Reference:

D.K.Williams, X.T.Chen, C.Tarby, R.Kaltenbach, Z.W.Cai, J.S.Tokarski, Y.An, J.S.Sack, B.Wautlet, J.Gullo-Brown, B.J.Henley, R.Jeyaseelan, K.Kellar, V.Manne, G.L.Trainor, L.J.Lombardo, J.Fargnoli, R.M.Borzilleri. Design, Synthesis and Structure-Activity Relationships of Novel Biarylamine-Based Met Kinase Inhibitors. Bioorg.Med.Chem.Lett. V. 20 2998 2010.
ISSN: ISSN 0960-894X
PubMed: 20382527
DOI: 10.1016/J.BMCL.2010.01.042
Page generated: Wed Jul 31 20:27:54 2024

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