Chlorine in PDB 4jq4: AKR1C2 Complex with Indomethacin

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

The structure of AKR1C2 Complex with Indomethacin, PDB code: 4jq4 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)	19.70 / 1.52
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	142.454, 142.454, 206.388, 90.00, 90.00, 120.00
R / Rfree (%)	19.7 / 25.1

The binding sites of Chlorine atom in the AKR1C2 Complex with Indomethacin (pdb code 4jq4). 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 Indomethacin, PDB code: 4jq4:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the AKR1C2 Complex with Indomethacin


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 Indomethacin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:65.2 occ:1.00 CL A:IMN401 0.0 65.2 1.0 C13 A:IMN401 1.8 54.1 1.0 C12 A:IMN401 2.7 54.6 1.0 C14 A:IMN401 2.8 35.5 1.0 CG2 A:VAL128 3.5 23.9 1.0 O A:HOH527 4.0 32.4 1.0 C11 A:IMN401 4.0 40.4 1.0 C15 A:IMN401 4.1 43.3 1.0 CG1 A:ILE129 4.3 21.9 1.0 CG2 A:VAL54 4.4 19.6 1.0 O A:VAL54 4.6 20.9 1.0 C10 A:IMN401 4.6 43.1 1.0 CB A:VAL128 4.8 25.8 1.0

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


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 Indomethacin within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:67.0 occ:1.00 CL B:IMN401 0.0 67.0 1.0 C13 B:IMN401 1.7 70.2 1.0 C12 B:IMN401 2.6 70.2 1.0 C14 B:IMN401 2.7 58.0 1.0 CG2 B:VAL128 3.9 22.2 1.0 CD1 B:ILE129 3.9 36.7 1.0 C11 B:IMN401 3.9 73.8 1.0 C15 B:IMN401 4.0 61.2 1.0 C10 B:IMN401 4.5 81.5 1.0 CG1 B:ILE129 4.6 25.7 1.0 O B:HOH648 4.8 33.9 1.0

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