Bromine in PDB 5ai4: Ligand Complex Structure of Soluble Epoxide Hydrolase

The structure of Ligand Complex Structure of Soluble Epoxide Hydrolase, PDB code: 5ai4 was solved by L.Oster, S.Tapani, Y.Xue, H.Kack, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	80.09 / 1.93
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	92.482, 92.482, 244.934, 90.00, 90.00, 120.00
R / Rfree (%)	18.13 / 20.77

The binding sites of Bromine atom in the Ligand Complex Structure of Soluble Epoxide Hydrolase (pdb code 5ai4). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Ligand Complex Structure of Soluble Epoxide Hydrolase, PDB code: 5ai4:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Ligand Complex Structure of Soluble Epoxide Hydrolase


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Ligand Complex Structure of Soluble Epoxide Hydrolase within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1555 b:57.7 occ:1.00 BR A:4VY1555 0.0 57.7 1.0 C9 A:4VY1555 1.9 51.9 1.0 C10 A:4VY1555 2.8 49.9 1.0 C8 A:4VY1555 2.9 49.7 1.0 O A:HOH2483 3.3 56.5 1.0 O1 A:GOL1554 3.5 55.8 1.0 SD A:MET469 3.7 34.9 1.0 C1 A:GOL1554 4.0 56.7 1.0 CE A:MET469 4.0 31.0 1.0 N11 A:4VY1555 4.1 47.6 1.0 CD1 A:ILE375 4.1 46.5 1.0 C7 A:4VY1555 4.2 47.2 1.0 O2 A:GOL1554 4.2 58.5 1.0 O A:HOH2480 4.4 57.3 1.0 CH2 A:TRP336 4.5 22.9 1.0 O A:HOH2410 4.5 29.6 1.0 C2 A:GOL1554 4.6 57.0 1.0 NE2 A:GLN384 4.6 23.1 1.0 C6 A:4VY1555 4.7 45.2 1.0 CZ2 A:TRP336 4.8 22.0 1.0 S A:DMS1552 5.0 51.1 1.0

Bromine binding site 2 out of 2 in the Ligand Complex Structure of Soluble Epoxide Hydrolase


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Ligand Complex Structure of Soluble Epoxide Hydrolase within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1556 b:87.9 occ:1.00 BR A:4VY1556 0.0 87.9 1.0 C9 A:4VY1556 1.8 79.7 1.0 C8 A:4VY1556 2.7 76.8 1.0 C10 A:4VY1556 2.9 76.0 1.0 O A:HOH2437 3.4 41.1 1.0 C7 A:4VY1556 4.0 74.3 1.0 N11 A:4VY1556 4.1 72.8 1.0 O A:HOH2463 4.2 51.8 1.0 CB A:HIS524 4.3 19.5 1.0 SD A:MET419 4.5 67.2 1.0 NE1 A:TRP525 4.5 23.2 1.0 C6 A:4VY1556 4.6 70.3 1.0 CZ2 A:TRP525 4.7 23.9 1.0 CG A:HIS524 4.7 21.3 1.0 CG A:MET419 4.8 63.8 1.0 CE2 A:TRP525 4.9 24.9 1.0

L.Oster, S.Tapani, Y.Xue, H.Kack. Successful Generation of Structural Information For Fragment-Based Drug Discovery. Drug Discov Today 2015.
ISSN: ESSN 1878-5832
PubMed: 25931264
DOI: 10.1016/J.DRUDIS.2015.04.005