Fluorine in PDB 3u6i: Crystal Structure of C-Met in Complex with Pyrazolone Inhibitor 58A

All present enzymatic activity of Crystal Structure of C-Met in Complex with Pyrazolone Inhibitor 58A:
2.7.10.1;

The structure of Crystal Structure of C-Met in Complex with Pyrazolone Inhibitor 58A, PDB code: 3u6i was solved by S.F.Bellon, D.A.Whittington, A.L.Long, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.10
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	72.113, 82.000, 127.008, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 25.7

The binding sites of Fluorine atom in the Crystal Structure of C-Met in Complex with Pyrazolone Inhibitor 58A (pdb code 3u6i). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of C-Met in Complex with Pyrazolone Inhibitor 58A, PDB code: 3u6i:

Fluorine binding site 1 out of 1 in the Crystal Structure of C-Met in Complex with Pyrazolone Inhibitor 58A


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 Pyrazolone Inhibitor 58A within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:24.4 occ:1.00 FBG A:0441 0.0 24.4 1.0 CAN A:0441 1.3 22.1 1.0 CAL A:0441 2.3 22.1 1.0 CAO A:0441 2.4 22.2 1.0 OAK A:0441 2.7 20.3 1.0 CG2 A:VAL1092 3.3 25.2 1.0 CAG A:0441 3.5 19.0 1.0 CG1 A:VAL1092 3.6 24.1 1.0 CAM A:0441 3.6 22.6 1.0 CAP A:0441 3.7 21.7 1.0 CD1 A:LEU1157 3.8 22.2 1.0 CB A:LYS1110 3.8 24.4 1.0 CAB A:0441 3.8 18.8 1.0 CB A:PHE1089 3.9 38.8 1.0 CB A:VAL1092 4.1 25.8 1.0 CAQ A:0441 4.1 22.5 1.0 O A:PHE1089 4.2 38.2 1.0 CD A:LYS1110 4.2 26.5 1.0 CG A:LYS1110 4.2 24.8 1.0 CAF A:0441 4.5 18.8 1.0 CG A:PHE1089 4.6 38.3 1.0 NAR A:0441 4.7 22.6 1.0 CA A:LYS1110 4.7 24.4 1.0 CB A:ALA1108 4.7 21.8 1.0 N A:LYS1110 4.9 23.4 1.0 CAJ A:0441 4.9 18.9 1.0 C A:PHE1089 4.9 38.3 1.0 O A:HOH166 5.0 39.0 1.0

M.H.Norman, L.Liu, M.Lee, N.Xi, I.Fellows, N.D.D'angelo, C.Dominguez, K.Rex, S.F.Bellon, T.S.Kim, I.Dussault. Structure-Based Design of Novel Class II C-Met Inhibitors: 1. Identification of Pyrazolone-Based Derivatives. J.Med.Chem. V. 55 1858 2012.
ISSN: ISSN 0022-2623
PubMed: 22320343
DOI: 10.1021/JM201330U