Chlorine in PDB 2qu6: Crystal Structure of the VEGFR2 Kinase Domain in Complex with A Benzoxazole Inhibitor

All present enzymatic activity of Crystal Structure of the VEGFR2 Kinase Domain in Complex with A Benzoxazole Inhibitor:
2.7.10.1;

The structure of Crystal Structure of the VEGFR2 Kinase Domain in Complex with A Benzoxazole Inhibitor, PDB code: 2qu6 was solved by D.A.Whittington, J.L.Kim, A.M.Long, P.Rose, Y.Gu, H.Zhao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.370, 67.370, 89.620, 90.00, 92.98, 90.00
R / Rfree (%)	24.2 / 27.2

The binding sites of Chlorine atom in the Crystal Structure of the VEGFR2 Kinase Domain in Complex with A Benzoxazole Inhibitor (pdb code 2qu6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the VEGFR2 Kinase Domain in Complex with A Benzoxazole Inhibitor, PDB code: 2qu6:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the VEGFR2 Kinase Domain in Complex with A Benzoxazole Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the VEGFR2 Kinase Domain in Complex with A Benzoxazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:40.6 occ:1.00 CL A:857501 0.0 40.6 1.0 C10 A:857501 1.7 37.4 1.0 C21 A:857501 2.7 35.5 1.0 C7 A:857501 2.7 36.9 1.0 O3 A:857501 3.0 37.8 1.0 CD1 A:LEU1019 3.6 26.0 1.0 CD2 A:LEU1019 4.0 26.4 1.0 C24 A:857501 4.0 34.2 1.0 C6 A:857501 4.1 34.4 1.0 CD2 A:HIS1026 4.2 25.6 1.0 C23 A:857501 4.4 40.7 1.0 CG A:LEU1019 4.4 26.9 1.0 C25 A:857501 4.5 34.2 1.0 O A:HOH200 4.5 45.2 1.0 C3 A:857501 4.5 44.4 1.0 CG2 A:ILE1044 4.5 25.5 1.0 CG1 A:VAL898 4.6 28.9 1.0 C4 A:857501 4.7 44.4 1.0 NE2 A:HIS1026 4.8 24.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the VEGFR2 Kinase Domain in Complex with A Benzoxazole Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the VEGFR2 Kinase Domain in Complex with A Benzoxazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:48.2 occ:1.00 CL B:857502 0.0 48.2 1.0 C10 B:857502 1.7 44.9 1.0 C7 B:857502 2.7 44.4 1.0 C21 B:857502 2.7 42.6 1.0 O3 B:857502 2.9 44.5 1.0 CD1 B:LEU1019 3.9 42.8 1.0 C24 B:857502 4.0 42.3 1.0 C6 B:857502 4.0 42.2 1.0 CD2 B:LEU1019 4.1 43.9 1.0 CD2 B:HIS1026 4.2 40.6 1.0 C23 B:857502 4.2 48.0 1.0 C25 B:857502 4.5 41.6 1.0 NE2 B:HIS1026 4.6 39.5 1.0 CG B:LEU1019 4.7 44.4 1.0 CG2 B:ILE1044 4.7 27.9 1.0 CG1 B:VAL898 4.7 35.5 1.0 N1 B:857502 4.8 51.5 1.0 C2 B:857502 4.8 51.1 1.0 CD2 B:LEU889 4.9 40.9 1.0 C3 B:857502 4.9 50.7 1.0 C4 B:857502 4.9 50.7 1.0 C5 B:857502 5.0 50.1 1.0

M.H.Potashman, J.Bready, A.Coxon, T.M.Demelfi, L.Dipietro, N.Doerr, D.Elbaum, J.Estrada, P.Gallant, J.Germain, Y.Gu, J.C.Harmange, S.A.Kaufman, R.Kendall, J.L.Kim, G.N.Kumar, A.M.Long, S.Neervannan, V.F.Patel, A.Polverino, P.Rose, S.V.Plas, D.Whittington, R.Zanon, H.Zhao. Design, Synthesis, and Evaluation of Orally Active Benzimidazoles and Benzoxazoles As Vascular Endothelial Growth Factor-2 Receptor Tyrosine Kinase Inhibitors. J.Med.Chem. V. 50 4351 2007.
ISSN: ISSN 0022-2623
PubMed: 17696416
DOI: 10.1021/JM070034I