Fluorine in PDB 4eev: Crystal Structure of C-Met in Complex with LY2801653

All present enzymatic activity of Crystal Structure of C-Met in Complex with LY2801653:
2.7.10.1;

The structure of Crystal Structure of C-Met in Complex with LY2801653, PDB code: 4eev was solved by Y.Wang, S.L.Stout, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.94 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	40.508, 63.886, 111.631, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 21.5

The binding sites of Fluorine atom in the Crystal Structure of C-Met in Complex with LY2801653 (pdb code 4eev). 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 C-Met in Complex with LY2801653, PDB code: 4eev:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of C-Met in Complex with LY2801653


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 C-Met in Complex with LY2801653 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1401 b:33.5 occ:1.00 F40 A:L1X1401 0.0 33.5 1.0 C21 A:L1X1401 1.3 28.1 1.0 C6 A:L1X1401 2.3 29.9 1.0 C5 A:L1X1401 2.3 28.5 1.0 CD1 A:LEU1195 3.2 28.0 1.0 O A:VAL1220 3.4 23.5 1.0 CG1 A:VAL1220 3.5 23.1 1.0 C2 A:L1X1401 3.6 27.8 1.0 C1 A:L1X1401 3.6 30.5 1.0 C A:VAL1220 3.7 23.4 1.0 CG1 A:VAL1139 3.8 26.2 1.0 CB A:VAL1220 4.0 22.0 1.0 C17 A:L1X1401 4.0 27.7 1.0 CD2 A:HIS1202 4.0 28.7 1.0 N A:ALA1221 4.1 23.6 1.0 CA A:ALA1221 4.2 25.9 1.0 CD2 A:LEU1195 4.3 28.8 1.0 CG A:LEU1195 4.3 30.2 1.0 CE2 A:PHE1134 4.4 33.7 1.0 NE2 A:HIS1202 4.4 26.3 1.0 CA A:VAL1220 4.5 22.1 1.0 CE2 A:PHE1200 4.5 31.4 1.0 C A:ALA1221 4.7 27.0 1.0 CD2 A:PHE1134 4.7 34.5 1.0 CB A:VAL1139 4.8 23.2 1.0 O A:ALA1221 4.9 26.0 1.0 CG2 A:VAL1139 5.0 23.9 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of C-Met in Complex with LY2801653


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 C-Met in Complex with LY2801653 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1401 b:42.8 occ:1.00 F41 A:L1X1401 0.0 42.8 1.0 C22 A:L1X1401 1.4 40.0 1.0 C9 A:L1X1401 2.4 33.4 1.0 C19 A:L1X1401 2.4 34.2 1.0 O39 A:L1X1401 2.8 34.5 1.0 CG2 A:VAL1092 3.1 32.1 1.0 CD A:LYS1110 3.5 42.2 1.0 C18 A:L1X1401 3.6 32.3 1.0 C4 A:L1X1401 3.6 33.5 1.0 C20 A:L1X1401 3.7 28.4 1.0 CG A:LYS1110 3.8 37.0 1.0 CD1 A:LEU1157 3.8 28.2 1.0 CB A:LYS1110 3.9 33.9 1.0 C7 A:L1X1401 4.0 29.1 1.0 C3 A:L1X1401 4.1 31.0 1.0 CG1 A:VAL1092 4.2 26.5 1.0 CE A:LYS1110 4.2 47.5 1.0 CB A:VAL1092 4.2 29.0 1.0 C12 A:L1X1401 4.6 37.1 1.0 O38 A:L1X1401 4.7 35.0 1.0 N36 A:L1X1401 4.8 30.0 1.0 C14 A:L1X1401 4.9 30.3 1.0 CA A:LYS1110 4.9 28.6 1.0 NZ A:LYS1110 5.0 56.5 1.0

S.B.Yan, V.L.Peek, R.Ajamie, S.G.Buchanan, J.R.Graff, S.A.Heidler, Y.H.Hui, K.L.Huss, B.W.Konicek, J.R.Manro, C.Shih, J.A.Stewart, T.R.Stewart, S.L.Stout, M.T.Uhlik, S.L.Um, Y.Wang, W.Wu, L.Yan, W.J.Yang, B.Zhong, R.A.Walgren. LY2801653 Is An Orally Bioavailable Multi-Kinase Inhibitor with Potent Activity Against Met, MST1R, and Other Oncoproteins, and Displays Anti-Tumor Activities in Mouse Xenograft Models. Invest New Drugs V. 31 833 2013.
ISSN: ISSN 0167-6997
PubMed: 23275061
DOI: 10.1007/S10637-012-9912-9