Chlorine in PDB 3r6i: AKR1C3 Complex with Meclofenamic Acid

All present enzymatic activity of AKR1C3 Complex with Meclofenamic Acid:
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 Meclofenamic Acid, PDB code: 3r6i 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)	53.75 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.318, 64.788, 96.280, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 20.6

The binding sites of Chlorine atom in the AKR1C3 Complex with Meclofenamic Acid (pdb code 3r6i). 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 Meclofenamic Acid, PDB code: 3r6i:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the AKR1C3 Complex with Meclofenamic Acid


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 Meclofenamic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl332 b:30.4 occ:1.00 CL1 A:JMS332 0.0 30.4 1.0 C2B A:JMS332 1.7 28.1 1.0 C1B A:JMS332 2.6 24.4 1.0 C3B A:JMS332 2.8 28.6 1.0 N A:JMS332 3.0 20.6 1.0 CG A:PHE306 3.2 28.4 1.0 CD1 A:PHE306 3.2 32.9 1.0 OH A:TYR216 3.4 16.4 1.0 C7B A:JMS332 3.4 31.0 1.0 C2 A:JMS332 3.5 24.5 1.0 CD2 A:PHE306 3.5 31.6 1.0 CE1 A:PHE306 3.5 34.7 1.0 C3 A:JMS332 3.6 27.7 1.0 C4N A:NAP700 3.7 15.2 1.0 CZ A:PHE306 3.8 34.6 1.0 CE2 A:PHE306 3.8 33.7 1.0 CB A:PHE306 3.9 21.3 1.0 C6B A:JMS332 3.9 28.3 1.0 CZ A:TYR216 3.9 13.9 1.0 CE1 A:TYR216 4.0 17.3 1.0 O A:HOH355 4.1 18.1 1.0 C4B A:JMS332 4.1 30.3 1.0 O7N A:NAP700 4.2 16.9 1.0 C5N A:NAP700 4.4 15.7 1.0 C1 A:JMS332 4.4 21.2 1.0 C5B A:JMS332 4.5 32.5 1.0 C4 A:JMS332 4.7 28.7 1.0 C3N A:NAP700 4.8 15.8 1.0 CE2 A:PHE311 4.8 33.8 1.0 CZ A:PHE311 4.8 33.2 1.0 CE2 A:TYR216 4.9 13.3 1.0 C7N A:NAP700 4.9 13.7 1.0 OD1 A:ASN167 5.0 18.4 1.0

Chlorine binding site 2 out of 2 in the AKR1C3 Complex with Meclofenamic Acid


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 Meclofenamic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl332 b:33.4 occ:1.00 CL2 A:JMS332 0.0 33.4 1.0 C6B A:JMS332 1.7 28.3 1.0 C5B A:JMS332 2.5 32.5 1.0 C1B A:JMS332 2.6 24.4 1.0 N A:JMS332 2.9 20.6 1.0 CD2 A:HIS117 3.3 15.4 1.0 CZ3 A:TRP86 3.3 31.9 1.0 NE2 A:HIS117 3.4 19.7 1.0 C2 A:JMS332 3.7 24.5 1.0 CH2 A:TRP86 3.8 31.2 1.0 C4B A:JMS332 3.8 30.3 1.0 O7N A:NAP700 3.9 16.9 1.0 C2B A:JMS332 3.9 28.1 1.0 CD2 A:LEU54 4.0 22.6 1.0 CG A:HIS117 4.0 16.9 1.0 CE1 A:HIS117 4.1 16.2 1.0 C3 A:JMS332 4.2 27.7 1.0 C3B A:JMS332 4.3 28.6 1.0 CB A:SER118 4.4 21.8 1.0 ND1 A:HIS117 4.4 16.2 1.0 OH A:JMS332 4.4 19.1 1.0 ND2 A:ASN167 4.4 17.2 1.0 CE3 A:TRP86 4.5 29.6 1.0 C1 A:JMS332 4.6 21.2 1.0 O A:HIS117 4.7 16.9 1.0 CB A:HIS117 4.9 18.2 1.0 C7N A:NAP700 4.9 13.7 1.0 C7 A:JMS332 5.0 18.5 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