Copper in PDB 4btw: 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: 4btw 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)	49.39 / 2.80
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	226.473, 226.473, 219.250, 90.00, 90.00, 120.00
R / Rfree (%)	20.504 / 26.032

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 4btw). 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: 4btw:
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:54.3 occ:1.00 ND1 A:HIS684 2.0 62.6 1.0 NE2 A:HIS520 2.0 42.4 1.0 CE1 A:HIS522 2.4 71.3 1.0 CE1 A:HIS520 2.7 45.0 1.0 CE1 A:HIS684 2.9 65.0 1.0 NE2 A:HIS522 2.9 71.8 1.0 CG A:HIS684 3.1 59.1 1.0 CD2 A:HIS520 3.2 43.6 1.0 O A:HOH2042 3.2 50.4 1.0 CB A:HIS684 3.6 54.2 1.0 ND1 A:HIS522 3.6 73.0 1.0 ND1 A:HIS520 3.9 45.5 1.0 NE2 A:HIS684 4.0 63.9 1.0 CD2 A:HIS684 4.2 60.9 1.0 CD2 A:HIS522 4.2 73.1 1.0 CG A:HIS520 4.2 44.6 1.0 CG A:HIS522 4.5 69.6 1.0 CB A:ALA491 4.7 63.9 1.0 O2 A:TPQ471 4.8 46.5 1.0 OG1 A:THR694 4.8 53.2 1.0 CG2 A:THR694 5.0 48.4 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:54.1 occ:1.00 O B:HOH2025 1.9 42.7 1.0 ND1 B:HIS684 2.0 42.6 1.0 NE2 B:HIS520 2.0 52.3 1.0 NE2 B:HIS522 2.0 51.8 1.0 CE1 B:HIS684 2.8 44.2 1.0 CE1 B:HIS522 3.0 51.0 1.0 CE1 B:HIS520 3.0 51.2 1.0 CG B:HIS684 3.0 39.5 1.0 CD2 B:HIS520 3.1 48.2 1.0 CD2 B:HIS522 3.1 47.3 1.0 CB B:HIS684 3.5 39.2 1.0 O B:HOH2019 3.7 36.4 1.0 NE2 B:HIS684 3.9 46.4 1.0 CD2 B:HIS684 4.0 42.7 1.0 ND1 B:HIS520 4.1 45.7 1.0 ND1 B:HIS522 4.1 50.5 1.0 CG B:HIS520 4.2 42.4 1.0 CG B:HIS522 4.2 48.5 1.0 O2 B:TPQ471 4.4 55.5 1.0 CE2 B:PHE682 4.7 43.5 1.0 CA B:HIS684 4.9 43.4 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