Chlorine in PDB 4jq3: AKR1C2 Complex with Zomepirac

All present enzymatic activity of AKR1C2 Complex with Zomepirac:
1.1.1.213; 1.3.1.20;

The structure of AKR1C2 Complex with Zomepirac, PDB code: 4jq3 was solved by Y.Yosaatmadja, 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)	19.84 / 1.75
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	143.650, 143.650, 203.882, 90.00, 90.00, 120.00
R / Rfree (%)	16.2 / 22.4

The binding sites of Chlorine atom in the AKR1C2 Complex with Zomepirac (pdb code 4jq3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the AKR1C2 Complex with Zomepirac, PDB code: 4jq3:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the AKR1C2 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 AKR1C2 Complex with Zomepirac within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:58.8 occ:1.00 CL A:ZOM401 0.0 58.8 1.0 C4B A:ZOM401 1.8 61.7 1.0 C5B A:ZOM401 2.8 56.1 1.0 C3B A:ZOM401 2.8 44.5 1.0 CG2 A:VAL128 3.7 45.4 1.0 CD1 A:ILE129 3.9 43.5 1.0 O A:HOH510 4.1 29.9 1.0 C6B A:ZOM401 4.1 50.5 1.0 C2B A:ZOM401 4.1 44.8 1.0 CG1 A:ILE129 4.3 41.7 1.0 CB A:ILE129 4.5 32.2 1.0 C1B A:ZOM401 4.6 46.1 1.0 N A:ILE129 4.9 29.7 1.0 CB A:VAL128 5.0 36.8 1.0

Chlorine binding site 2 out of 2 in the AKR1C2 Complex with Zomepirac


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of AKR1C2 Complex with Zomepirac within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:57.4 occ:1.00 CL B:ZOM401 0.0 57.4 1.0 C4B B:ZOM401 1.8 49.1 1.0 C5B B:ZOM401 2.8 44.6 1.0 C3B B:ZOM401 2.8 56.1 1.0 CG2 B:VAL128 3.3 39.4 1.0 OE2 B:GLU127 3.7 17.9 0.5 CD1 B:ILE129 3.8 53.5 1.0 C6B B:ZOM401 4.1 39.5 1.0 C2B B:ZOM401 4.1 41.7 1.0 CG1 B:ILE129 4.1 40.0 1.0 CB B:ILE129 4.5 30.8 1.0 C1B B:ZOM401 4.6 42.7 1.0 N B:ILE129 4.6 24.2 1.0 CD B:GLU127 4.7 25.9 0.5 CB B:VAL128 4.8 31.0 1.0 OE1 B:GLU127 5.0 37.0 0.5

Y.Yosaatmadja, J.U.Flanagan, C.J.Squire. Structural Basis of Nsaid Selectivity For the Aldo-Keto Reductase 1C Family To Be Published.