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Magnesium in PDB 6aum: Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Trans-4-[4-(3-Trifluoromethoxyphenyl-L-Ureido)-Cyclohexyloxy]-Benzoic Acid.

Enzymatic activity of Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Trans-4-[4-(3-Trifluoromethoxyphenyl-L-Ureido)-Cyclohexyloxy]-Benzoic Acid.

All present enzymatic activity of Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Trans-4-[4-(3-Trifluoromethoxyphenyl-L-Ureido)-Cyclohexyloxy]-Benzoic Acid.:
3.1.3.76; 3.3.2.10;

Protein crystallography data

The structure of Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Trans-4-[4-(3-Trifluoromethoxyphenyl-L-Ureido)-Cyclohexyloxy]-Benzoic Acid., PDB code: 6aum was solved by S.D.Kodani, S.Bahkta, S.H.Hwang, S.Pakhomova, M.E.Newcomer, C.Morisseau, B.Hammock, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.89 / 2.95
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 92.713, 92.713, 243.736, 90.00, 90.00, 120.00
R / Rfree (%) 19.3 / 25.5

Other elements in 6aum:

The structure of Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Trans-4-[4-(3-Trifluoromethoxyphenyl-L-Ureido)-Cyclohexyloxy]-Benzoic Acid. also contains other interesting chemical elements:

Fluorine (F) 3 atoms
Chlorine (Cl) 3 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Trans-4-[4-(3-Trifluoromethoxyphenyl-L-Ureido)-Cyclohexyloxy]-Benzoic Acid. (pdb code 6aum). 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 Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Trans-4-[4-(3-Trifluoromethoxyphenyl-L-Ureido)-Cyclohexyloxy]-Benzoic Acid., PDB code: 6aum:

Magnesium binding site 1 out of 1 in 6aum

Go back to Magnesium Binding Sites List in 6aum
Magnesium binding site 1 out of 1 in the Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Trans-4-[4-(3-Trifluoromethoxyphenyl-L-Ureido)-Cyclohexyloxy]-Benzoic Acid.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Human Soluble Epoxide Hydrolase Complexed with Trans-4-[4-(3-Trifluoromethoxyphenyl-L-Ureido)-Cyclohexyloxy]-Benzoic Acid. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg602

b:35.7
occ:1.00
 O A:HOH701 1.9 35.2 1.0
OD2 A:ASP9 1.9 53.7 1.0
O A:HOH702 1.9 36.9 1.0
OD1 A:ASP185 1.9 54.0 1.0
O1 A:PO4601 1.9 48.1 1.0
O A:ASP11 2.2 56.1 1.0
CG A:ASP9 2.8 52.0 1.0
OD1 A:ASP9 3.0 53.5 1.0
CG A:ASP185 3.1 53.4 1.0
C A:ASP11 3.3 54.2 1.0
P A:PO4601 3.5 52.0 1.0
OD2 A:ASP185 3.7 54.2 1.0
OD1 A:ASP184 3.8 51.0 1.0
CA A:ASP11 4.0 54.3 1.0
CB A:ASP11 4.0 57.1 1.0
N A:ASP11 4.1 52.5 1.0
CB A:ASP9 4.2 50.3 1.0
O4 A:PO4601 4.2 50.4 1.0
O3 A:PO4601 4.2 48.5 1.0
O2 A:PO4601 4.3 49.6 1.0
CB A:ASP185 4.3 53.9 1.0
N A:ASP185 4.3 52.3 1.0
N A:GLY12 4.4 53.9 1.0
CG A:ASP184 4.5 50.5 1.0
OD2 A:ASP184 4.7 49.1 1.0
CD1 A:ILE186 4.7 52.6 1.0
CA A:GLY12 4.8 53.6 1.0
C A:LEU10 4.8 50.7 1.0
CG1 A:ILE186 4.8 53.7 1.0
CG2 A:VAL13 4.8 49.5 1.0
CA A:ASP185 4.8 53.8 1.0
NZ A:LYS160 4.9 46.2 1.0
CG A:ASP11 4.9 58.6 1.0
OD1 A:ASP11 5.0 60.2 1.0

Reference:

S.D.Kodani, S.Bhakta, S.H.Hwang, S.Pakhomova, M.E.Newcomer, C.Morisseau, B.D.Hammock. Identification and Optimization of Soluble Epoxide Hydrolase Inhibitors with Dual Potency Towards Fatty Acid Amide Hydrolase. Bioorg. Med. Chem. Lett. V. 28 762 2018.
ISSN: ESSN 1464-3405
PubMed: 29366648
DOI: 10.1016/J.BMCL.2018.01.003
Page generated: Mon Sep 30 19:22:06 2024

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