Chlorine in PDB 4bty: Crystal Structure of Human Vascular Adhesion Protein-1 in Complex with Pyridazinone Inhibitors

All present enzymatic activity of Crystal Structure of Human Vascular Adhesion Protein-1 in Complex with Pyridazinone Inhibitors:
1.4.3.21;

The structure of Crystal Structure of Human Vascular Adhesion Protein-1 in Complex with Pyridazinone Inhibitors, PDB code: 4bty was solved by E.Bligt-Linden, M.Pihlavisto, I.Szatmari, Z.Otwinowski, D.J.Smith, L.Lazar, F.Fulop, T.A.Salminen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.20 / 3.10
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	226.736, 226.736, 218.160, 90.00, 90.00, 120.00
R / Rfree (%)	18.42 / 24.638

The structure of Crystal Structure of Human Vascular Adhesion Protein-1 in Complex with Pyridazinone Inhibitors also contains other interesting chemical elements:

Copper	(Cu)	2 atoms
Calcium	(Ca)	4 atoms

The binding sites of Chlorine atom in the Crystal Structure of Human Vascular Adhesion Protein-1 in Complex with Pyridazinone Inhibitors (pdb code 4bty). 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 Human Vascular Adhesion Protein-1 in Complex with Pyridazinone Inhibitors, PDB code: 4bty:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human Vascular Adhesion Protein-1 in Complex with Pyridazinone Inhibitors


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 Human Vascular Adhesion Protein-1 in Complex with Pyridazinone Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2000 b:80.7 occ:1.00 CLAC A:JWF2000 0.0 80.7 1.0 CAW A:JWF2000 1.8 79.7 1.0 CAE A:JWF2000 2.7 76.1 1.0 CAD A:JWF2000 2.8 76.3 1.0 CD2 A:PHE389 3.2 91.6 1.0 CG A:PHE389 3.4 85.5 1.0 CE2 A:PHE389 3.6 88.2 1.0 CG A:LEU469 3.8 80.4 1.0 CB A:PHE389 3.9 78.2 1.0 CD1 A:LEU469 3.9 80.4 1.0 CD1 A:PHE389 4.0 86.5 1.0 CAK A:JWF2000 4.0 71.9 1.0 CAJ A:JWF2000 4.1 77.8 1.0 CB A:LEU468 4.1 73.5 1.0 CZ A:PHE389 4.1 91.0 1.0 CG A:LEU468 4.2 80.7 1.0 CE1 A:PHE389 4.3 83.6 1.0 CD2 A:LEU468 4.3 81.2 1.0 N A:LEU469 4.4 79.0 1.0 C A:LEU468 4.5 75.4 1.0 CA A:LEU468 4.5 70.8 1.0 CAZ A:JWF2000 4.6 78.3 1.0 CB A:LEU469 4.7 74.0 1.0 CD2 A:LEU469 4.7 87.8 1.0 CE2 A:TYR394 4.8 76.0 1.0 OD1 A:ASP386 4.8 0.7 1.0 CZ A:TYR394 4.8 69.7 1.0 O A:LEU468 4.9 77.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Vascular Adhesion Protein-1 in Complex with Pyridazinone Inhibitors


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 Human Vascular Adhesion Protein-1 in Complex with Pyridazinone Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2000 b:83.6 occ:1.00 CLAC B:JWF2000 0.0 83.6 1.0 CAW B:JWF2000 1.8 77.3 1.0 CAE B:JWF2000 2.7 73.0 1.0 CAD B:JWF2000 2.8 80.1 1.0 CG B:PHE389 3.5 86.0 1.0 CD2 B:PHE389 3.6 84.7 1.0 CD1 B:PHE389 3.7 93.9 1.0 CG B:LEU469 3.8 91.5 1.0 CE2 B:PHE389 3.9 83.5 1.0 CD2 B:LEU468 3.9 84.4 1.0 CE1 B:PHE389 3.9 96.5 1.0 CZ B:PHE389 4.0 93.2 1.0 CB B:PHE389 4.0 88.3 1.0 CAK B:JWF2000 4.0 77.0 1.0 N B:LEU469 4.1 77.6 1.0 CAJ B:JWF2000 4.1 78.2 1.0 C B:LEU468 4.3 77.4 1.0 CD1 B:LEU469 4.3 94.0 1.0 CB B:LEU468 4.4 80.2 1.0 CB B:LEU469 4.4 81.8 1.0 OD1 B:ASP386 4.4 0.2 1.0 CA B:LEU468 4.5 76.2 1.0 CG B:LEU468 4.6 83.8 1.0 CD2 B:LEU469 4.6 92.6 1.0 CE2 B:TYR394 4.6 93.0 1.0 CAZ B:JWF2000 4.6 76.9 1.0 CD2 B:TYR394 4.7 89.7 1.0 CA B:LEU469 4.8 76.2 1.0 O B:LEU468 4.8 73.2 1.0 CD1 B:LEU468 4.8 88.4 1.0

E.Bligt-Linden, M.Pihlavisto, I.Szatmari, Z.Otwinowski, D.J.Smith, L.Lazar, F.Fulop, T.A.Salminen. Novel Pyridazinone Inhibitors For Vascular Adhesion Protein- 1 (Vap-1): Old Target - New Inhibition Mode. J.Med.Chem. V. 56 9837 2013.
ISSN: ISSN 0022-2623
PubMed: 24304424
DOI: 10.1021/JM401372D