Chlorine in PDB 3ugr: AKR1C3 Complex with Indomethacin at pH 6.8

All present enzymatic activity of AKR1C3 Complex with Indomethacin at pH 6.8:
1.1.1.112; 1.1.1.188; 1.1.1.213; 1.1.1.63; 1.1.1.64; 1.3.1.20;

The structure of AKR1C3 Complex with Indomethacin at pH 6.8, PDB code: 3ugr was solved by J.U.Flanagan, Y.Yosaatmadja, R.M.Teague, M.Chai, C.J.Squire, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.39 / 1.65
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	55.957, 63.287, 96.394, 90.00, 90.00, 90.00
R / Rfree (%)	16.9 / 20.3

The binding sites of Chlorine atom in the AKR1C3 Complex with Indomethacin at pH 6.8 (pdb code 3ugr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the AKR1C3 Complex with Indomethacin at pH 6.8, PDB code: 3ugr:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the AKR1C3 Complex with Indomethacin at pH 6.8


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 Indomethacin at pH 6.8 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2001 b:21.4 occ:0.70 CL A:IMN2001 0.0 21.4 0.7 C13 A:IMN2001 1.8 16.4 0.7 O1 A:IMN2001 2.3 15.8 0.2 C12 A:IMN2001 2.7 17.9 0.7 C14 A:IMN2001 2.7 15.9 0.7 O A:HOH398 2.9 23.4 1.0 C9 A:IMN2001 3.1 17.6 0.2 C10 A:IMN2001 3.3 16.4 0.2 C15 A:IMN2001 3.3 18.9 0.2 OG A:SER118 3.5 16.8 1.0 CE2 A:PHE311 3.7 30.6 1.0 CB A:SER118 3.7 14.2 1.0 CH2 A:TRP86 3.7 17.5 1.0 CZ A:PHE311 3.9 25.7 1.0 O A:DMS2002 3.9 15.0 0.7 S A:DMS2002 3.9 16.5 0.7 C2 A:DMS2002 4.0 16.7 0.7 C11 A:IMN2001 4.0 16.5 0.7 CE A:MET120 4.0 17.6 1.0 C15 A:IMN2001 4.0 15.1 0.7 CZ3 A:TRP86 4.0 20.9 1.0 C11 A:IMN2001 4.2 18.7 0.2 C14 A:IMN2001 4.3 22.0 0.2 CD2 A:PHE311 4.3 29.5 1.0 N A:IMN2001 4.4 17.1 0.2 C16 A:IMN2001 4.5 18.0 0.2 C10 A:IMN2001 4.5 17.2 0.7 CE1 A:PHE311 4.6 27.0 1.0 CZ A:PHE306 4.6 17.1 0.7 OG A:SER87 4.7 14.9 1.0 CZ2 A:TRP86 4.9 17.4 1.0 C8 A:IMN2001 4.9 16.9 0.2 CG A:PHE311 4.9 24.4 1.0 C12 A:IMN2001 5.0 19.9 0.2 C13 A:IMN2001 5.0 20.7 0.2

Chlorine binding site 2 out of 2 in the AKR1C3 Complex with Indomethacin at pH 6.8


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of AKR1C3 Complex with Indomethacin at pH 6.8 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2001 b:26.6 occ:0.25 CL A:IMN2001 0.0 26.6 0.2 C1 A:DMS2002 1.5 12.9 0.7 C13 A:IMN2001 1.6 20.7 0.2 C12 A:IMN2001 2.6 19.9 0.2 C14 A:IMN2001 2.6 22.0 0.2 S A:DMS2002 2.7 16.5 0.7 CD2 A:PHE306 2.9 15.6 0.7 CE2 A:PHE306 3.0 15.7 0.7 CE2 A:TYR319 3.1 12.2 1.0 CE1 A:TYR317 3.6 24.7 1.0 CD2 A:TYR319 3.7 14.5 1.0 CZ A:TYR319 3.8 13.5 1.0 C2 A:DMS2002 3.8 16.7 0.7 C11 A:IMN2001 3.8 18.7 0.2 C15 A:IMN2001 3.9 18.9 0.2 CG A:PRO318 3.9 14.5 1.0 CG A:PHE306 4.0 13.1 0.7 O A:DMS2002 4.0 15.0 0.7 O A:HOH340 4.1 12.4 1.0 CZ A:PHE306 4.1 17.1 0.7 CE A:MET120 4.1 17.6 1.0 OH A:TYR319 4.1 13.4 1.0 CD A:PRO318 4.2 15.5 1.0 CD1 A:TYR317 4.2 18.9 1.0 CZ A:TYR317 4.2 25.2 1.0 C10 A:IMN2001 4.3 16.4 0.2 OH A:TYR317 4.4 27.0 1.0 O A:PHE306 4.6 13.0 0.1 CD1 A:PHE306 4.6 14.2 0.2 CG A:TYR319 4.7 15.5 1.0 CB A:PHE306 4.7 11.5 0.7 CE1 A:TYR319 4.7 14.1 1.0 CG A:PHE306 4.8 11.1 0.2 O A:HOH478 4.8 33.8 1.0 CD1 A:PHE306 4.9 17.1 0.7 O A:PHE306 4.9 13.8 0.2 CE1 A:PHE306 4.9 16.0 0.7 CB A:PHE306 5.0 11.9 0.2

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