Chlorine in PDB 3dtw: Crystal Structure of the VEGFR2 Kinase Domain in Complex with A Benzisoxazole Inhibitor

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

The structure of Crystal Structure of the VEGFR2 Kinase Domain in Complex with A Benzisoxazole Inhibitor, PDB code: 3dtw was solved by D.A.Whittington, 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 / 2.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.244, 68.355, 88.485, 90.00, 92.16, 90.00
R / Rfree (%)	21.5 / 27.9

The structure of Crystal Structure of the VEGFR2 Kinase Domain in Complex with A Benzisoxazole Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the Crystal Structure of the VEGFR2 Kinase Domain in Complex with A Benzisoxazole Inhibitor (pdb code 3dtw). 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 Benzisoxazole Inhibitor, PDB code: 3dtw:
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 Benzisoxazole 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 Benzisoxazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:25.9 occ:1.00 CL24 A:A96501 0.0 25.9 1.0 C18 A:A96501 1.7 33.7 1.0 C17 A:A96501 2.7 37.3 1.0 C12 A:A96501 2.8 37.8 1.0 C11 A:A96501 3.3 38.9 1.0 O A:ALA866 3.3 30.8 1.0 N10 A:A96501 3.3 38.8 1.0 N A:LYS868 3.4 37.5 1.0 CB A:LYS868 3.6 40.2 1.0 C A:ALA866 3.6 30.9 1.0 C A:VAL867 3.7 34.6 1.0 CG1 A:VAL848 3.8 48.2 1.0 O A:VAL914 3.8 27.1 1.0 OG1 A:THR916 3.8 21.9 1.0 CB A:ALA866 3.8 29.2 1.0 N A:VAL867 3.9 30.4 1.0 CA A:LYS868 4.0 39.8 1.0 CA A:VAL867 4.0 31.5 1.0 C16 A:A96501 4.0 39.7 1.0 C14 A:A96501 4.1 40.9 1.0 CG2 A:THR916 4.1 23.9 1.0 O13 A:A96501 4.2 41.9 1.0 O A:VAL867 4.3 36.1 1.0 CA A:ALA866 4.4 31.0 1.0 C3 A:A96501 4.4 38.9 1.0 CB A:THR916 4.5 25.5 1.0 C15 A:A96501 4.6 41.4 1.0 CG2 A:VAL848 4.6 47.7 1.0 N A:THR916 4.6 28.6 1.0 CB A:VAL848 4.8 49.6 1.0 CG A:LYS868 4.8 38.0 1.0 C A:VAL914 4.9 28.7 1.0 C4 A:A96501 5.0 37.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the VEGFR2 Kinase Domain in Complex with A Benzisoxazole 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 Benzisoxazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:18.8 occ:1.00 CL24 B:A96502 0.0 18.8 1.0 C18 B:A96502 1.7 29.4 1.0 C17 B:A96502 2.7 32.0 1.0 C12 B:A96502 2.8 32.8 1.0 C11 B:A96502 3.2 35.0 1.0 N10 B:A96502 3.3 34.5 1.0 O B:ALA866 3.3 34.3 1.0 N B:LYS868 3.5 38.7 1.0 C B:ALA866 3.5 31.8 1.0 CB B:ALA866 3.7 29.0 1.0 OG1 B:THR916 3.7 20.9 1.0 CB B:LYS868 3.8 39.8 1.0 CG1 B:VAL848 3.8 51.5 1.0 C B:VAL867 3.8 37.1 1.0 N B:VAL867 3.8 33.4 1.0 CA B:VAL867 4.0 35.1 1.0 O B:VAL914 4.0 31.6 1.0 C16 B:A96502 4.1 33.3 1.0 C14 B:A96502 4.1 35.4 1.0 O13 B:A96502 4.1 39.3 1.0 CA B:LYS868 4.1 40.4 1.0 CA B:ALA866 4.2 29.9 1.0 CG2 B:THR916 4.3 22.7 1.0 CG2 B:VAL848 4.3 52.7 1.0 C3 B:A96502 4.3 34.0 1.0 O B:VAL867 4.5 37.3 1.0 CB B:THR916 4.6 24.6 1.0 N B:THR916 4.6 27.4 1.0 C15 B:A96502 4.6 36.4 1.0 CB B:VAL848 4.7 52.0 1.0 C4 B:A96502 5.0 34.0 1.0

R.K.Kunz, S.Rumfelt, N.Chen, D.Zhang, A.S.Tasker, R.Burli, R.Hungate, V.Yu, Y.Nguyen, D.A.Whittington, K.L.Meagher, M.Plant, Y.Tudor, M.Schrag, Y.Xu, G.Y.Ng, E.Hu. Discovery of Amido-Benzisoxazoles As Potent C-Kit Inhibitors. Bioorg.Med.Chem.Lett. V. 18 5115 2008.
ISSN: ISSN 0960-894X
PubMed: 18723346
DOI: 10.1016/J.BMCL.2008.07.111