Chlorine in PDB 5mwa: Human Seh Phosphatase in Complex with 3-4-3,4-Dichlorophenyl-5-Phenyl- 1,3-Oxazol-2-Yl-Benzoic-Acid

All present enzymatic activity of Human Seh Phosphatase in Complex with 3-4-3,4-Dichlorophenyl-5-Phenyl- 1,3-Oxazol-2-Yl-Benzoic-Acid:
3.1.3.76; 3.3.2.10;

The structure of Human Seh Phosphatase in Complex with 3-4-3,4-Dichlorophenyl-5-Phenyl- 1,3-Oxazol-2-Yl-Benzoic-Acid, PDB code: 5mwa was solved by J.S.Kramer, D.Pogoryelov, F.J.Sorrell, N.Fox, A.Chaikuad, S.Knapp, E.Proschak, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.86 / 1.55
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.090, 54.110, 75.440, 90.00, 90.00, 90.00
R / Rfree (%)	20.4 / 23.1

The structure of Human Seh Phosphatase in Complex with 3-4-3,4-Dichlorophenyl-5-Phenyl- 1,3-Oxazol-2-Yl-Benzoic-Acid also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Human Seh Phosphatase in Complex with 3-4-3,4-Dichlorophenyl-5-Phenyl- 1,3-Oxazol-2-Yl-Benzoic-Acid (pdb code 5mwa). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human Seh Phosphatase in Complex with 3-4-3,4-Dichlorophenyl-5-Phenyl- 1,3-Oxazol-2-Yl-Benzoic-Acid, PDB code: 5mwa:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human Seh Phosphatase in Complex with 3-4-3,4-Dichlorophenyl-5-Phenyl- 1,3-Oxazol-2-Yl-Benzoic-Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Seh Phosphatase in Complex with 3-4-3,4-Dichlorophenyl-5-Phenyl- 1,3-Oxazol-2-Yl-Benzoic-Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:12.1 occ:1.00 CL01 A:8S9302 0.0 12.1 1.0 C16 A:8S9302 1.8 9.8 1.0 C15 A:8S9302 2.7 9.6 1.0 C11 A:8S9302 2.7 9.4 1.0 CL02 A:8S9302 3.2 13.2 1.0 CB A:ALA95 3.6 13.4 1.0 CG1 A:ILE96 3.6 13.4 1.0 CD2 A:PHE92 3.7 12.2 1.0 O A:PHE92 4.0 13.8 1.0 C14 A:8S9302 4.0 9.2 1.0 C12 A:8S9302 4.0 10.5 1.0 CA A:PHE92 4.2 12.7 1.0 CE2 A:PHE92 4.2 10.2 1.0 CD1 A:ILE96 4.2 14.0 1.0 N A:ILE96 4.3 12.1 1.0 CG A:PHE92 4.3 12.0 1.0 CG2 A:VAL19 4.3 10.2 1.0 CG2 A:VAL22 4.4 14.3 1.0 CG1 A:VAL22 4.5 13.4 1.0 CB A:PHE92 4.5 13.2 1.0 C13 A:8S9302 4.5 9.1 1.0 C A:ALA95 4.5 14.4 1.0 C A:PHE92 4.6 13.9 1.0 CB A:VAL22 4.6 12.9 1.0 CA A:ALA95 4.6 14.9 1.0 CB A:VAL19 4.7 9.7 1.0 CA A:VAL19 4.8 9.0 1.0 CB A:ILE96 4.8 12.8 1.0 CA A:ILE96 4.9 13.6 1.0 O A:ILE91 5.0 15.2 1.0 C21 A:8S9302 5.0 10.5 1.0

Chlorine binding site 2 out of 2 in the Human Seh Phosphatase in Complex with 3-4-3,4-Dichlorophenyl-5-Phenyl- 1,3-Oxazol-2-Yl-Benzoic-Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Seh Phosphatase in Complex with 3-4-3,4-Dichlorophenyl-5-Phenyl- 1,3-Oxazol-2-Yl-Benzoic-Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:13.2 occ:1.00 CL02 A:8S9302 0.0 13.2 1.0 C11 A:8S9302 1.8 9.4 1.0 C12 A:8S9302 2.7 10.5 1.0 C16 A:8S9302 2.7 9.8 1.0 CL01 A:8S9302 3.2 12.1 1.0 CG A:ARG99 3.4 17.2 1.0 O A:ALA95 3.4 14.9 1.0 C A:ALA95 3.6 14.4 1.0 CD A:ARG99 3.7 20.9 1.0 O A:PRO17 3.7 12.1 1.0 N A:ILE96 3.8 12.1 1.0 CA A:ILE96 3.9 13.6 1.0 CB A:ALA95 3.9 13.4 1.0 C13 A:8S9302 4.0 9.1 1.0 C15 A:8S9302 4.0 9.6 1.0 CG1 A:ILE96 4.0 13.4 1.0 CG A:PRO17 4.1 14.2 1.0 CD A:PRO17 4.1 14.6 1.0 CG2 A:VAL22 4.3 14.3 1.0 CA A:ALA95 4.4 14.9 1.0 C14 A:8S9302 4.5 9.2 1.0 O A:HOH433 4.5 14.7 1.0 O A:HOH460 4.6 21.1 1.0 CB A:ILE96 4.6 12.8 1.0 C A:PRO17 4.6 11.6 1.0 NE A:ARG99 4.7 25.0 1.0 N A:PRO17 4.8 12.7 1.0 CB A:ARG99 4.9 17.2 1.0

J.S.Kramer, S.Woltersdorf, T.Duflot, K.Hiesinger, F.F.Lillich, F.Knoll, S.K.Wittmann, F.M.Klingler, S.Brunst, A.Chaikuad, C.Morisseau, B.D.Hammock, C.Buccellati, A.Sala, G.E.Rovati, M.Leuillier, S.Fraineau, J.Rondeaux, V.Hernandez Olmos, J.Heering, D.Merk, D.Pogoryelov, D.Steinhilber, S.Knapp, J.Bellien, E.Proschak. Discovery of First in Vivo Active Inhibitors of Soluble Epoxide Hydrolase (Seh) Phosphatase Domain. J.Med.Chem. 2019.
ISSN: ISSN 0022-2623
PubMed: 31436984
DOI: 10.1021/ACS.JMEDCHEM.9B00445