Chlorine in PDB 3r8h: AKR1C3 Complex with Zomepirac

All present enzymatic activity of AKR1C3 Complex with Zomepirac:
1.1.1.112; 1.1.1.188; 1.1.1.213; 1.1.1.63; 1.1.1.64;

The structure of AKR1C3 Complex with Zomepirac, PDB code: 3r8h was solved by Y.Yosaatmadja, R.M.Teague, J.U.Flanagan, C.J.Squire, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.50 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.294, 64.035, 95.983, 90.00, 90.00, 90.00
R / Rfree (%)	16.4 / 20.4

The binding sites of Chlorine atom in the AKR1C3 Complex with Zomepirac (pdb code 3r8h). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the AKR1C3 Complex with Zomepirac, PDB code: 3r8h:

Chlorine binding site 1 out of 1 in the AKR1C3 Complex with Zomepirac


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of AKR1C3 Complex with Zomepirac within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl332 b:21.1 occ:1.00 CL A:ZOM332 0.0 21.1 1.0 C4B A:ZOM332 1.7 19.7 1.0 C3B A:ZOM332 2.7 15.0 1.0 C5B A:ZOM332 2.7 19.4 1.0 CE2 A:TYR319 3.3 14.5 1.0 CE1 A:TYR317 3.6 24.0 1.0 CG A:PRO318 3.6 20.6 1.0 CD2 A:TYR319 3.7 17.7 1.0 CD1 A:PHE306 3.8 21.5 1.0 CD A:PRO318 3.8 20.5 1.0 CZ A:TYR319 3.9 15.4 1.0 CE A:MET120 3.9 23.0 1.0 C6B A:ZOM332 4.0 16.4 1.0 CD1 A:TYR317 4.0 20.8 1.0 C2B A:ZOM332 4.0 16.8 1.0 CE1 A:PHE306 4.2 20.1 1.0 OH A:TYR319 4.3 12.3 1.0 CG A:PHE306 4.3 17.8 1.0 O A:HOH347 4.4 13.5 1.0 C1B A:ZOM332 4.4 21.1 1.0 CG A:TYR319 4.6 19.3 1.0 CZ A:TYR317 4.6 21.2 1.0 CE1 A:TYR319 4.7 17.2 1.0 SD A:MET120 4.7 22.7 1.0 CB A:PHE306 4.8 15.0 1.0 OH A:TYR317 4.8 24.5 1.0 N A:PRO318 4.8 20.6 1.0 CD1 A:TYR319 5.0 16.7 1.0

J.U.Flanagan, Y.Yosaatmadja, R.M.Teague, M.Z.Chai, A.P.Turnbull, C.J.Squire. Crystal Structures of Three Classes of Non-Steroidal Anti-Inflammatory Drugs in Complex with Aldo-Keto Reductase 1C3. Plos One V. 7 43965 2012.
ISSN: ESSN 1932-6203
PubMed: 22937138
DOI: 10.1371/JOURNAL.PONE.0043965