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

Enzymatic activity of 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;

Protein crystallography data

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

Other elements in 5mwa:

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:

Chlorine (Cl) 2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium 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 Magnesium atom.
In total only one binding site of Magnesium was 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:

Magnesium binding site 1 out of 1 in 5mwa

Go back to Magnesium Binding Sites List in 5mwa
Magnesium binding site 1 out of 1 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 Magnesium with other atoms in the Mg 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:Mg301

b:7.2
occ:1.00
 OD2 A:ASP9 2.0 9.9 1.0
O A:ASP11 2.0 9.7 1.0
OD2 A:ASP185 2.1 10.6 1.0
O A:HOH415 2.1 8.9 1.0
O A:HOH434 2.1 9.6 1.0
O A:HOH423 2.1 10.1 1.0
CG A:ASP9 3.0 10.5 1.0
CG A:ASP185 3.1 12.1 1.0
C A:ASP11 3.2 8.9 1.0
OD1 A:ASP9 3.3 9.9 1.0
OD1 A:ASP185 3.4 11.5 1.0
O01 A:8S9302 3.6 9.1 1.0
OD1 A:ASP184 4.0 11.1 1.0
CA A:ASP11 4.1 10.2 1.0
N A:ASP11 4.1 8.5 1.0
O A:HOH458 4.1 9.5 1.0
N A:GLY12 4.3 8.2 1.0
CB A:ASP9 4.3 8.6 1.0
CB A:ASP11 4.3 10.9 1.0
CB A:ASP185 4.4 10.0 1.0
CA A:GLY12 4.4 11.1 1.0
O A:HOH427 4.4 11.9 1.0
O A:HOH468 4.5 9.1 1.0
C07 A:8S9302 4.6 8.4 1.0
N A:ASP185 4.6 9.1 1.0
CG A:ASP184 4.7 9.8 1.0
CG1 A:ILE186 4.7 12.2 1.0
C A:LEU10 4.8 10.1 1.0
OD2 A:ASP184 4.9 9.8 1.0
CB A:ALA18 5.0 12.0 1.0

Reference:

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
Page generated: Mon Dec 14 20:54:26 2020

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