Bromine in PDB 8qvl: Comparison of Room-Temperature and Cryogenic Structures of Soluble Epoxide Hydrolase with Ligands Bound.

The structure of Comparison of Room-Temperature and Cryogenic Structures of Soluble Epoxide Hydrolase with Ligands Bound., PDB code: 8qvl was solved by A.Dunge, O.Uwangue, C.Phan, M.Bjelcic, J.Gunnarsson, G.Wehlander, H.Kack, G.Branden, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.81 / 2.14
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	94.39, 94.39, 247.45, 90, 90, 120
R / Rfree (%)	18.9 / 22.9

The binding sites of Bromine atom in the Comparison of Room-Temperature and Cryogenic Structures of Soluble Epoxide Hydrolase with Ligands Bound. (pdb code 8qvl). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Comparison of Room-Temperature and Cryogenic Structures of Soluble Epoxide Hydrolase with Ligands Bound., PDB code: 8qvl:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Comparison of Room-Temperature and Cryogenic Structures of Soluble Epoxide Hydrolase with Ligands Bound.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Comparison of Room-Temperature and Cryogenic Structures of Soluble Epoxide Hydrolase with Ligands Bound. within 5.0Å range: probe atom residue distance (Å) B Occ A:Br601 b:63.1 occ:0.50 BR A:4VY601 0.0 63.1 0.5 C9 A:4VY601 1.9 62.4 0.5 C8 A:4VY601 2.9 62.2 0.5 C10 A:4VY601 2.9 62.0 0.5 O A:HOH836 3.7 44.5 1.0 SD A:MET469 3.8 39.8 0.5 O A:DMS603 4.1 117.7 1.0 N11 A:4VY601 4.1 61.7 0.5 C7 A:4VY601 4.1 61.9 0.5 CE A:MET469 4.2 35.0 0.5 C1 A:DMS603 4.6 117.8 1.0 C6 A:4VY601 4.7 61.6 0.5 CD1 A:ILE375 4.7 76.1 1.0 CH2 A:TRP336 4.9 39.8 1.0 OE1 A:GLN384 4.9 55.3 1.0 S A:DMS603 5.0 117.8 1.0

Bromine binding site 2 out of 2 in the Comparison of Room-Temperature and Cryogenic Structures of Soluble Epoxide Hydrolase with Ligands Bound.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Comparison of Room-Temperature and Cryogenic Structures of Soluble Epoxide Hydrolase with Ligands Bound. within 5.0Å range: probe atom residue distance (Å) B Occ A:Br602 b:82.7 occ:0.50 BR A:4VY602 0.0 82.7 0.5 C9 A:4VY602 1.9 81.8 0.5 C10 A:4VY602 2.8 81.4 0.5 C8 A:4VY602 2.9 81.4 0.5 CB A:HIS524 4.0 36.8 1.0 N11 A:4VY602 4.1 81.1 0.5 C7 A:4VY602 4.1 81.1 0.5 NE1 A:TRP525 4.3 37.6 1.0 O A:HOH706 4.5 76.3 1.0 O4 A:PGE604 4.6 52.2 0.5 C6 A:4VY602 4.6 80.9 0.5 CG A:HIS524 4.7 38.4 1.0 CE2 A:TRP525 4.9 37.4 1.0 CZ2 A:TRP525 4.9 37.9 1.0

A.Dunge, C.Phan, O.Uwangue, M.Bjelcic, J.Gunnarsson, G.Wehlander, H.Kack, G.Branden. Exploring Serial Crystallography For Drug Discovery. Iucrj 2024.
ISSN: ESSN 2052-2525
PubMed: 39072424
DOI: 10.1107/S2052252524006134