Copper in PDB 4btx: 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: 4btx 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)	49.05 / 2.78
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	226.350, 226.350, 217.226, 90.00, 90.00, 120.00
R / Rfree (%)	18.065 / 23.679

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

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 4btx). 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: 4btx:
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:34.4 occ:1.00 NE2 A:HIS520 2.0 28.1 1.0 ND1 A:HIS684 2.0 36.5 1.0 NE2 A:HIS522 2.3 44.2 1.0 CE1 A:HIS520 2.8 28.3 1.0 CE1 A:HIS684 2.9 35.3 1.0 CG A:HIS684 3.0 34.3 1.0 CE1 A:HIS522 3.1 43.3 1.0 O A:HOH2100 3.2 34.3 1.0 CD2 A:HIS520 3.2 29.1 1.0 CD2 A:HIS522 3.2 44.3 1.0 CB A:HIS684 3.4 33.4 1.0 ND1 A:HIS520 4.0 28.8 1.0 NE2 A:HIS684 4.0 35.1 1.0 CD2 A:HIS684 4.1 34.4 1.0 CG A:HIS520 4.2 28.4 1.0 ND1 A:HIS522 4.2 43.0 1.0 CG A:HIS522 4.3 41.8 1.0 O2 A:TPQ471 4.7 29.1 1.0 CA A:HIS684 4.9 33.0 1.0 OG1 A:THR694 4.9 32.5 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:27.8 occ:1.00 ND1 B:HIS684 1.9 24.9 1.0 NE2 B:HIS522 2.2 32.1 1.0 NE2 B:HIS520 2.2 29.6 1.0 O B:HOH2085 2.4 14.6 1.0 CE1 B:HIS684 2.9 24.9 1.0 CD2 B:HIS522 2.9 31.2 1.0 CG B:HIS684 3.0 23.6 1.0 CD2 B:HIS520 3.1 29.3 1.0 CE1 B:HIS520 3.3 30.1 1.0 CE1 B:HIS522 3.3 33.1 1.0 CB B:HIS684 3.4 22.9 1.0 NE2 B:HIS684 4.0 25.5 1.0 CD2 B:HIS684 4.1 23.9 1.0 CG B:HIS522 4.1 32.2 1.0 O B:HOH2069 4.2 16.6 1.0 CG B:HIS520 4.3 27.4 1.0 ND1 B:HIS522 4.3 33.4 1.0 ND1 B:HIS520 4.3 30.1 1.0 O2 B:TPQ471 4.8 34.3 1.0 CE2 B:PHE682 4.8 22.1 1.0 CA B:HIS684 4.9 23.7 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