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Magnesium in PDB 6hgx: Soluble Epoxide Hydrolase in Complex with 1-(4-((4-(Tert-Butyl) Morpholin-2-Yl)Methoxy)Phenyl)-3-Cyclohexylurea

Enzymatic activity of Soluble Epoxide Hydrolase in Complex with 1-(4-((4-(Tert-Butyl) Morpholin-2-Yl)Methoxy)Phenyl)-3-Cyclohexylurea

All present enzymatic activity of Soluble Epoxide Hydrolase in Complex with 1-(4-((4-(Tert-Butyl) Morpholin-2-Yl)Methoxy)Phenyl)-3-Cyclohexylurea:
3.1.3.76; 3.3.2.10;

Protein crystallography data

The structure of Soluble Epoxide Hydrolase in Complex with 1-(4-((4-(Tert-Butyl) Morpholin-2-Yl)Methoxy)Phenyl)-3-Cyclohexylurea, PDB code: 6hgx was solved by J.S.Kramer, D.Pogoryelov, K.Hiesinger, E.Proschak, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 52.85 / 2.16
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 79.800, 92.000, 105.700, 90.00, 90.00, 90.00
R / Rfree (%) 20.2 / 25.4

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Soluble Epoxide Hydrolase in Complex with 1-(4-((4-(Tert-Butyl) Morpholin-2-Yl)Methoxy)Phenyl)-3-Cyclohexylurea (pdb code 6hgx). 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 Soluble Epoxide Hydrolase in Complex with 1-(4-((4-(Tert-Butyl) Morpholin-2-Yl)Methoxy)Phenyl)-3-Cyclohexylurea, PDB code: 6hgx:

Magnesium binding site 1 out of 1 in 6hgx

Go back to Magnesium Binding Sites List in 6hgx
Magnesium binding site 1 out of 1 in the Soluble Epoxide Hydrolase in Complex with 1-(4-((4-(Tert-Butyl) Morpholin-2-Yl)Methoxy)Phenyl)-3-Cyclohexylurea


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Soluble Epoxide Hydrolase in Complex with 1-(4-((4-(Tert-Butyl) Morpholin-2-Yl)Methoxy)Phenyl)-3-Cyclohexylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg601

b:68.2
occ:1.00
 OD2 A:ASP509 2.0 92.0 1.0
ND1 A:HIS506 2.1 93.5 1.0
CE1 A:HIS506 2.3 92.0 1.0
CG A:ASP509 2.5 69.7 1.0
OD1 A:ASP509 2.6 81.6 1.0
CG A:HIS506 3.4 84.5 1.0
NE2 A:HIS506 3.6 90.7 1.0
CB A:ASP509 3.9 53.5 1.0
CD2 A:HIS506 4.1 87.9 1.0
CB A:HIS506 4.3 70.1 1.0
CA A:HIS506 4.8 60.3 1.0
N A:ASP509 4.8 54.0 1.0
CA A:ASP509 4.8 58.2 1.0

Reference:

K.Hiesinger, J.S.Kramer, J.Achenbach, D.Moser, J.Weber, S.K.Wittmann, C.Morisseau, C.Angioni, G.Geisslinger, A.S.Kahnt, A.Kaiser, A.Proschak, D.Steinhilber, D.Pogoryelov, K.Wagner, B.D.Hammock, E.Proschak. Computer-Aided Selective Optimization of Side Activities of Talinolol. Acs Med.Chem.Lett. V. 10 899 2019.
ISSN: ISSN 1948-5875
PubMed: 31223445
DOI: 10.1021/ACSMEDCHEMLETT.9B00075
Page generated: Tue Oct 1 01:45:19 2024

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