Chlorine in PDB 3pdc: Crystal Structure of Hydrolase Domain of Human Soluble Epoxide Hydrolase Complexed with A Benzoxazole Inhibitor

All present enzymatic activity of Crystal Structure of Hydrolase Domain of Human Soluble Epoxide Hydrolase Complexed with A Benzoxazole Inhibitor:
3.3.2.10;

The structure of Crystal Structure of Hydrolase Domain of Human Soluble Epoxide Hydrolase Complexed with A Benzoxazole Inhibitor, PDB code: 3pdc was solved by R.G.Kurumbail, J.M.Williams, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	46.523, 79.902, 89.318, 90.00, 90.22, 90.00
R / Rfree (%)	27.9 / 33.3

The binding sites of Chlorine atom in the Crystal Structure of Hydrolase Domain of Human Soluble Epoxide Hydrolase Complexed with A Benzoxazole Inhibitor (pdb code 3pdc). 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 Hydrolase Domain of Human Soluble Epoxide Hydrolase Complexed with A Benzoxazole Inhibitor, PDB code: 3pdc:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Hydrolase Domain of Human Soluble Epoxide Hydrolase Complexed with A Benzoxazole 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 Hydrolase Domain of Human Soluble Epoxide Hydrolase Complexed with A Benzoxazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:36.2 occ:1.00 CL8 A:ZYI1 0.0 36.2 1.0 C7 A:ZYI1 1.7 30.3 1.0 C6 A:ZYI1 2.7 26.7 1.0 C9 A:ZYI1 2.7 29.8 1.0 CD2 A:LEU427 3.2 28.6 1.0 CD2 A:LEU406 3.5 22.6 1.0 C10 A:ZYI1 4.0 26.5 1.0 C5 A:ZYI1 4.0 23.0 1.0 CE A:MET418 4.2 52.4 1.0 CZ A:PHE385 4.4 28.3 1.0 CD1 A:LEU406 4.5 20.4 1.0 C4 A:ZYI1 4.5 25.4 1.0 CG A:LEU427 4.5 29.9 1.0 CG A:LEU406 4.6 19.9 1.0 CE1 A:PHE265 4.6 21.2 1.0 SD A:MET418 4.7 53.8 1.0 CD1 A:LEU427 4.7 30.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Hydrolase Domain of Human Soluble Epoxide Hydrolase Complexed with A Benzoxazole 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 Hydrolase Domain of Human Soluble Epoxide Hydrolase Complexed with A Benzoxazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2 b:33.5 occ:1.00 CL8 B:ZYI2 0.0 33.5 1.0 C7 B:ZYI2 1.7 30.4 1.0 C6 B:ZYI2 2.7 30.2 1.0 C9 B:ZYI2 2.7 29.1 1.0 CD2 B:LEU427 3.2 33.2 1.0 CD2 B:LEU406 3.7 23.3 1.0 CZ B:PHE385 4.0 28.8 1.0 C10 B:ZYI2 4.0 28.4 1.0 C5 B:ZYI2 4.0 28.7 1.0 CE1 B:PHE265 4.2 22.2 1.0 CD1 B:LEU406 4.3 23.2 1.0 C4 B:ZYI2 4.5 26.3 1.0 CG B:LEU427 4.5 31.6 1.0 CG B:LEU406 4.6 21.6 1.0 CE B:MET418 4.7 52.4 1.0 CE2 B:PHE385 4.7 27.8 1.0 CD1 B:LEU427 4.8 31.4 1.0 CE1 B:PHE385 5.0 27.8 1.0 CZ B:PHE265 5.0 21.0 1.0

L.Xing, J.J.Mcdonald, S.A.Kolodziej, R.G.Kurumbail, J.M.Williams, C.J.Warren, J.M.O'neal, J.E.Skepner, S.L.Roberds. Discovery of Potent Inhibitors of Soluble Epoxide Hydrolase By Combinatorial Library Design and Structure-Based Virtual Screening. J.Med.Chem. V. 54 1211 2011.
ISSN: ISSN 0022-2623
PubMed: 21302953
DOI: 10.1021/JM101382T