Fluorine in PDB 3lq8: Structure of the Kinase Domain of C-Met Bound to XL880 (GSK1363089)

All present enzymatic activity of Structure of the Kinase Domain of C-Met Bound to XL880 (GSK1363089):
2.7.10.1;

The structure of Structure of the Kinase Domain of C-Met Bound to XL880 (GSK1363089), PDB code: 3lq8 was solved by J.C.Lougheed, T.J.Stout, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.27 / 2.02
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	37.925, 43.017, 89.618, 90.00, 91.61, 90.00
R / Rfree (%)	19.1 / 25.2

The binding sites of Fluorine atom in the Structure of the Kinase Domain of C-Met Bound to XL880 (GSK1363089) (pdb code 3lq8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of the Kinase Domain of C-Met Bound to XL880 (GSK1363089), PDB code: 3lq8:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of the Kinase Domain of C-Met Bound to XL880 (GSK1363089)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of the Kinase Domain of C-Met Bound to XL880 (GSK1363089) within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:24.2 occ:1.00 F21 A:88Z1 0.0 24.2 1.0 C20 A:88Z1 1.3 23.0 1.0 C15 A:88Z1 2.4 20.4 1.0 C19 A:88Z1 2.4 20.3 1.0 O14 A:88Z1 2.7 19.1 1.0 CG2 A:VAL1092 3.1 25.1 1.0 C10 A:88Z1 3.4 16.9 1.0 CG1 A:VAL1092 3.5 22.7 1.0 C16 A:88Z1 3.6 16.9 1.0 C18 A:88Z1 3.7 19.7 1.0 C9 A:88Z1 3.8 17.4 1.0 CD2 A:LEU1157 3.9 21.0 1.0 CB A:LYS1110 3.9 23.3 1.0 CB A:VAL1092 3.9 25.2 1.0 C17 A:88Z1 4.1 18.9 1.0 CG A:LYS1110 4.3 22.6 1.0 CD A:LYS1110 4.4 25.2 1.0 C5 A:88Z1 4.6 16.2 1.0 CB A:ALA1108 4.7 17.7 1.0 CE2 A:PHE1223 4.7 26.0 1.0 CA A:LYS1110 4.7 24.0 1.0 CG A:LEU1157 4.7 18.9 1.0 CD2 A:PHE1223 4.8 27.3 1.0 N22 A:88Z1 4.8 20.2 1.0 O36 A:88Z1 4.9 20.5 1.0 CA A:VAL1092 5.0 24.8 1.0 N A:LYS1110 5.0 21.1 1.0

Fluorine binding site 2 out of 2 in the Structure of the Kinase Domain of C-Met Bound to XL880 (GSK1363089)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of the Kinase Domain of C-Met Bound to XL880 (GSK1363089) within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:21.1 occ:1.00 F44 A:88Z1 0.0 21.1 1.0 C41 A:88Z1 1.4 19.4 1.0 C42 A:88Z1 2.4 18.8 1.0 C40 A:88Z1 2.4 19.7 1.0 CD1 A:LEU1195 3.0 16.2 1.0 CD2 A:HIS1202 3.6 13.9 1.0 C39 A:88Z1 3.6 17.1 1.0 C43 A:88Z1 3.7 17.8 1.0 CG1 A:VAL1220 3.7 11.6 1.0 CD2 A:LEU1195 3.8 13.7 1.0 CE2 A:PHE1134 3.9 23.1 1.0 CG1 A:VAL1139 3.9 12.1 1.0 O A:VAL1220 4.0 13.4 1.0 CG A:LEU1195 4.0 16.4 1.0 CE2 A:PHE1200 4.1 17.9 1.0 NE2 A:HIS1202 4.1 12.8 1.0 C38 A:88Z1 4.1 18.5 1.0 C A:VAL1220 4.3 13.5 1.0 CD2 A:PHE1134 4.3 21.9 1.0 CB A:VAL1220 4.5 12.2 1.0 CA A:ALA1221 4.6 13.3 1.0 N A:ALA1221 4.6 12.4 1.0 CZ A:PHE1134 4.7 24.3 1.0 CD2 A:PHE1200 4.7 16.0 1.0 CG A:HIS1202 4.7 14.0 1.0 CZ A:PHE1200 4.9 17.2 1.0 C A:ALA1221 4.9 14.3 1.0

F.Qian, S.Engst, K.Yamaguchi, P.Yu, K.A.Won, L.Mock, T.Lou, J.Tan, C.Li, D.Tam, J.Lougheed, F.M.Yakes, F.Bentzien, W.Xu, T.Zaks, R.Wooster, J.Greshock, A.H.Joly. Inhibition of Tumor Cell Growth, Invasion, and Metastasis By Exel-2880 (XL880, GSK1363089), A Novel Inhibitor of Hgf and Vegf Receptor Tyrosine Kinases. Cancer Res. V. 69 8009 2009.
ISSN: ISSN 0008-5472
PubMed: 19808973
DOI: 10.1158/0008-5472.CAN-08-4889