Copper 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:

Chlorine	(Cl)	2 atoms
Calcium	(Ca)	4 atoms

The binding sites of Copper 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 Copper atom.
In total 2 binding sites of Copper where determined in the Crystal Structure of Human Vascular Adhesion Protein-1 in Complex with Pyridazinone Inhibitors, PDB code: 4bty:
Jump to Copper binding site number: 1; 2;

Copper 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 Copper with other atoms in the Cu 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:Cu1762 b:85.0 occ:1.00 NE2 A:HIS520 2.0 70.2 1.0 ND1 A:HIS684 2.1 78.5 1.0 NE2 A:HIS522 2.1 79.1 1.0 CD2 A:HIS520 3.0 68.5 1.0 CE1 A:HIS684 3.1 80.7 1.0 CE1 A:HIS520 3.1 72.7 1.0 CD2 A:HIS522 3.1 78.0 1.0 CG A:HIS684 3.1 73.9 1.0 CE1 A:HIS522 3.2 75.5 1.0 CB A:HIS684 3.4 71.7 1.0 NE2 A:HIS684 4.2 78.8 1.0 ND1 A:HIS520 4.2 74.0 1.0 CG A:HIS520 4.2 69.9 1.0 CD2 A:HIS684 4.2 76.3 1.0 CG A:HIS522 4.3 77.0 1.0 ND1 A:HIS522 4.3 76.1 1.0 O2 A:TPQ471 4.6 68.2 1.0 CB A:ALA491 4.9 95.2 1.0 CA A:HIS684 4.9 70.6 1.0 CZ A:PHE682 5.0 93.6 1.0 CE2 A:PHE682 5.0 88.6 1.0

Copper 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 Copper with other atoms in the Cu 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:Cu1762 b:74.2 occ:1.00 NE2 B:HIS522 2.1 78.0 1.0 NE2 B:HIS520 2.1 74.4 1.0 ND1 B:HIS684 2.1 69.2 1.0 CD2 B:HIS520 3.0 70.5 1.0 O B:HOH2008 3.0 58.5 1.0 CE1 B:HIS522 3.1 76.8 1.0 CG B:HIS684 3.1 63.2 1.0 CE1 B:HIS684 3.1 72.5 1.0 CD2 B:HIS522 3.1 80.8 1.0 CE1 B:HIS520 3.1 80.2 1.0 CB B:HIS684 3.4 62.0 1.0 O B:HOH2006 3.7 57.6 1.0 NE2 B:HIS684 4.2 67.6 1.0 CG B:HIS520 4.2 69.5 1.0 ND1 B:HIS522 4.2 83.0 1.0 CD2 B:HIS684 4.2 59.8 1.0 ND1 B:HIS520 4.2 77.9 1.0 CG B:HIS522 4.2 81.9 1.0 O2 B:TPQ471 4.4 77.1 1.0 CA B:HIS684 4.9 63.0 1.0 CE2 B:PHE682 4.9 85.7 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