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Fluorine in PDB 3f66: Human C-Met Kinase in Complex with Quinoxaline Inhibitor

Enzymatic activity of Human C-Met Kinase in Complex with Quinoxaline Inhibitor

All present enzymatic activity of Human C-Met Kinase in Complex with Quinoxaline Inhibitor:
2.7.10.1;

Protein crystallography data

The structure of Human C-Met Kinase in Complex with Quinoxaline Inhibitor, PDB code: 3f66 was solved by C.Meier, T.Ceska, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.40
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 47.377, 47.587, 75.600, 100.70, 103.62, 98.29
R / Rfree (%) 16.8 / 22.5

Other elements in 3f66:

The structure of Human C-Met Kinase in Complex with Quinoxaline Inhibitor also contains other interesting chemical elements:

Sodium (Na) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human C-Met Kinase in Complex with Quinoxaline Inhibitor (pdb code 3f66). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Human C-Met Kinase in Complex with Quinoxaline Inhibitor, PDB code: 3f66:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 3f66

Go back to Fluorine Binding Sites List in 3f66
Fluorine binding site 1 out of 6 in the Human C-Met Kinase in Complex with Quinoxaline Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human C-Met Kinase in Complex with Quinoxaline Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:29.9
occ:1.00
 F17 A:IHX1 0.0 29.9 1.0
C14 A:IHX1 1.3 26.8 1.0
F15 A:IHX1 2.1 42.3 1.0
F16 A:IHX1 2.1 28.3 1.0
C12 A:IHX1 2.3 23.0 1.0
C11 A:IHX1 2.8 18.9 1.0
C10 A:IHX1 3.5 21.4 1.0
CD2 A:LEU1140 3.6 24.2 1.0
CA A:GBL3 3.6 22.1 1.0
O A:GBL3 3.6 22.1 1.0
CD1 A:LEU1157 3.9 28.4 1.0
C A:GBL3 3.9 20.3 1.0
C7 A:IHX1 4.2 21.3 1.0
CB A:LEU1157 4.6 21.7 1.0
C9 A:IHX1 4.6 22.7 1.0
CB A:ALA1226 4.8 23.0 1.0
CG A:LEU1140 4.8 19.3 1.0
CG A:LEU1157 4.8 23.6 1.0
CD1 A:LEU1140 4.8 24.4 1.0
CG A:MET1211 4.9 22.2 1.0
C8 A:IHX1 4.9 19.3 1.0

Fluorine binding site 2 out of 6 in 3f66

Go back to Fluorine Binding Sites List in 3f66
Fluorine binding site 2 out of 6 in the Human C-Met Kinase in Complex with Quinoxaline Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human C-Met Kinase in Complex with Quinoxaline Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:42.3
occ:1.00
 F15 A:IHX1 0.0 42.3 1.0
C14 A:IHX1 1.3 26.8 1.0
F17 A:IHX1 2.1 29.9 1.0
F16 A:IHX1 2.2 28.3 1.0
C12 A:IHX1 2.3 23.0 1.0
C11 A:IHX1 2.9 18.9 1.0
C10 A:IHX1 3.2 21.4 1.0
CD1 A:LEU1157 3.2 28.4 1.0
CB A:ALA1108 3.5 27.2 1.0
CB A:LEU1157 3.6 21.7 1.0
CG A:LEU1157 4.1 23.6 1.0
CG1 A:VAL1092 4.1 25.9 1.0
C7 A:IHX1 4.2 21.3 1.0
C9 A:IHX1 4.4 22.7 1.0
O A:ALA1108 4.6 29.5 1.0
CA A:ALA1108 4.7 26.5 1.0
C A:ALA1108 4.8 24.6 1.0
O A:PRO1158 4.8 23.3 1.0
C8 A:IHX1 4.8 19.3 1.0
CA A:LEU1157 4.9 21.8 1.0
CG2 A:VAL1092 5.0 26.3 1.0

Fluorine binding site 3 out of 6 in 3f66

Go back to Fluorine Binding Sites List in 3f66
Fluorine binding site 3 out of 6 in the Human C-Met Kinase in Complex with Quinoxaline Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human C-Met Kinase in Complex with Quinoxaline Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:28.3
occ:1.00
 F16 A:IHX1 0.0 28.3 1.0
C14 A:IHX1 1.3 26.8 1.0
F17 A:IHX1 2.1 29.9 1.0
F15 A:IHX1 2.2 42.3 1.0
C12 A:IHX1 2.4 23.0 1.0
C10 A:IHX1 2.8 21.4 1.0
O A:PRO1158 3.2 23.3 1.0
CB A:LEU1157 3.4 21.7 1.0
C11 A:IHX1 3.6 18.9 1.0
CD2 A:LEU1140 3.7 24.2 1.0
CD1 A:LEU1140 3.9 24.4 1.0
CD1 A:LEU1157 4.0 28.4 1.0
CB A:ALA1108 4.0 27.2 1.0
C9 A:IHX1 4.1 22.7 1.0
CG A:LEU1157 4.2 23.6 1.0
CG A:LEU1140 4.3 19.3 1.0
C A:PRO1158 4.3 20.9 1.0
C A:LEU1157 4.4 22.8 1.0
N A:PRO1158 4.4 22.7 1.0
CA A:LEU1157 4.5 21.8 1.0
CG A:MET1160 4.5 19.6 1.0
CD A:PRO1158 4.6 24.1 1.0
C7 A:IHX1 4.8 21.3 1.0
CD2 A:LEU1157 4.8 23.9 1.0
O A:LEU1157 4.9 23.8 1.0
N21 A:IHX1 4.9 23.6 1.0
C8 A:IHX1 5.0 19.3 1.0
CA A:PRO1158 5.0 23.0 1.0

Fluorine binding site 4 out of 6 in 3f66

Go back to Fluorine Binding Sites List in 3f66
Fluorine binding site 4 out of 6 in the Human C-Met Kinase in Complex with Quinoxaline Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human C-Met Kinase in Complex with Quinoxaline Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2

b:35.4
occ:1.00
 F17 B:IHX2 0.0 35.4 1.0
C14 B:IHX2 1.3 27.4 1.0
F16 B:IHX2 2.1 31.9 1.0
F15 B:IHX2 2.2 41.1 1.0
C12 B:IHX2 2.3 23.8 1.0
C11 B:IHX2 2.8 25.3 1.0
C10 B:IHX2 3.5 21.6 1.0
OD B:GBL1 3.5 29.3 1.0
O B:GBL1 3.7 21.6 1.0
CD1 B:LEU1157 3.7 28.3 1.0
CD2 B:LEU1140 3.8 26.4 1.0
C B:GBL1 3.9 21.4 1.0
C7 B:IHX2 4.1 21.7 1.0
CB B:LEU1157 4.5 23.1 1.0
C9 B:IHX2 4.6 18.8 1.0
CG B:LEU1157 4.7 24.4 1.0
C8 B:IHX2 4.8 19.1 1.0
CG B:GBL1 4.8 19.8 1.0
CB B:ALA1226 4.9 25.2 1.0
CE B:MET1211 5.0 23.6 1.0
C4 B:IHX2 5.0 23.8 1.0

Fluorine binding site 5 out of 6 in 3f66

Go back to Fluorine Binding Sites List in 3f66
Fluorine binding site 5 out of 6 in the Human C-Met Kinase in Complex with Quinoxaline Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Human C-Met Kinase in Complex with Quinoxaline Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2

b:41.1
occ:1.00
 F15 B:IHX2 0.0 41.1 1.0
C14 B:IHX2 1.4 27.4 1.0
F17 B:IHX2 2.2 35.4 1.0
F16 B:IHX2 2.2 31.9 1.0
C12 B:IHX2 2.3 23.8 1.0
C11 B:IHX2 3.0 25.3 1.0
CD1 B:LEU1157 3.1 28.3 1.0
C10 B:IHX2 3.2 21.6 1.0
CB B:ALA1108 3.5 26.8 1.0
CB B:LEU1157 3.6 23.1 1.0
CG1 B:VAL1092 3.8 27.7 1.0
CG B:LEU1157 4.0 24.4 1.0
C7 B:IHX2 4.3 21.7 1.0
C9 B:IHX2 4.4 18.8 1.0
C B:ALA1108 4.7 25.2 1.0
CA B:ALA1108 4.7 23.0 1.0
O B:ALA1108 4.7 25.4 1.0
O B:PRO1158 4.8 22.5 1.0
CG2 B:VAL1092 4.8 29.2 1.0
C8 B:IHX2 4.8 19.1 1.0
CB B:VAL1092 4.9 26.9 1.0
CA B:LEU1157 4.9 23.2 1.0

Fluorine binding site 6 out of 6 in 3f66

Go back to Fluorine Binding Sites List in 3f66
Fluorine binding site 6 out of 6 in the Human C-Met Kinase in Complex with Quinoxaline Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Human C-Met Kinase in Complex with Quinoxaline Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2

b:31.9
occ:1.00
 F16 B:IHX2 0.0 31.9 1.0
C14 B:IHX2 1.3 27.4 1.0
F17 B:IHX2 2.1 35.4 1.0
F15 B:IHX2 2.2 41.1 1.0
C12 B:IHX2 2.3 23.8 1.0
C10 B:IHX2 2.7 21.6 1.0
O B:PRO1158 3.1 22.5 1.0
CB B:LEU1157 3.3 23.1 1.0
C11 B:IHX2 3.6 25.3 1.0
CD2 B:LEU1140 3.8 26.4 1.0
CD1 B:LEU1157 3.8 28.3 1.0
C9 B:IHX2 4.1 18.8 1.0
CB B:ALA1108 4.1 26.8 1.0
CG B:LEU1157 4.1 24.4 1.0
C B:PRO1158 4.3 19.0 1.0
N B:PRO1158 4.4 23.9 1.0
CD1 B:LEU1140 4.4 24.8 1.0
C B:LEU1157 4.4 22.7 1.0
CA B:LEU1157 4.5 23.2 1.0
CD B:PRO1158 4.5 22.7 1.0
CG B:LEU1140 4.6 24.0 1.0
C7 B:IHX2 4.7 21.7 1.0
CD2 B:LEU1157 4.8 23.0 1.0
CG B:MET1160 4.8 23.4 1.0
O B:LEU1157 4.8 21.6 1.0
C8 B:IHX2 4.9 19.1 1.0
N21 B:IHX2 4.9 20.4 1.0
CA B:PRO1158 5.0 22.1 1.0

Reference:

J.Porter, S.Lumb, F.Lecomte, J.Reuberson, A.Foley, M.Calmiano, K.Le Riche, H.Edwards, J.Delgado, R.J.Franklin, J.M.Gascon-Simorte, A.Maloney, C.Meier, M.Batchelor. Discovery of A Novel Series of Quinoxalines As Inhibitors of C-Met Kinase. Bioorg.Med.Chem.Lett. V. 19 397 2009.
ISSN: ISSN 0960-894X
PubMed: 19059779
DOI: 10.1016/J.BMCL.2008.11.062
Page generated: Wed Jul 31 18:24:34 2024

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