Chlorine in PDB 6ijx: Crystal Structure of AKR1C1 Complexed with Meclofenamic Acid

All present enzymatic activity of Crystal Structure of AKR1C1 Complexed with Meclofenamic Acid:
1.1.1.112; 1.1.1.149; 1.3.1.20;

The structure of Crystal Structure of AKR1C1 Complexed with Meclofenamic Acid, PDB code: 6ijx was solved by X.Zheng, Y.Zhao, L.Zhang, H.Zhang, Y.Chen, X.Hu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.46 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	39.125, 83.262, 48.914, 90.00, 90.05, 90.00
R / Rfree (%)	15.9 / 21.4

The binding sites of Chlorine atom in the Crystal Structure of AKR1C1 Complexed with Meclofenamic Acid (pdb code 6ijx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of AKR1C1 Complexed with Meclofenamic Acid, PDB code: 6ijx:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of AKR1C1 Complexed 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 Crystal Structure of AKR1C1 Complexed with Meclofenamic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:33.0 occ:1.00 CL1 A:JMS402 0.0 33.0 1.0 C2B A:JMS402 1.7 25.1 1.0 H7 A:JMS402 2.6 39.6 1.0 H5 A:JMS402 2.7 32.1 1.0 C3B A:JMS402 2.7 28.6 1.0 C1B A:JMS402 2.7 24.1 1.0 C7B A:JMS402 3.0 33.0 1.0 N A:JMS402 3.0 24.7 1.0 C3 A:JMS402 3.1 26.7 1.0 C2 A:JMS402 3.3 25.3 1.0 H9 A:JMS402 3.3 39.6 1.0 CH2 A:TRP227 3.6 30.0 1.0 H6 A:JMS402 3.7 29.7 1.0 CD2 A:LEU54 3.7 14.0 1.0 CZ2 A:TRP227 3.9 27.5 1.0 C4B A:JMS402 4.0 23.1 1.0 C6B A:JMS402 4.0 22.4 1.0 CZ3 A:TRP227 4.0 28.2 1.0 H8 A:JMS402 4.0 39.6 1.0 C4 A:JMS402 4.0 25.8 1.0 H4 A:JMS402 4.4 31.0 1.0 C1 A:JMS402 4.4 26.9 1.0 C5B A:JMS402 4.5 27.5 1.0 CD1 A:LEU54 4.5 12.7 1.0 CG A:LEU54 4.6 16.9 1.0 CE2 A:TRP227 4.6 29.4 1.0 CD1 A:ILE129 4.6 18.8 1.0 CE3 A:TRP227 4.7 28.2 1.0 CH2 A:TRP86 4.7 18.6 1.0 H10 A:JMS402 4.8 27.8 1.0 CD2 A:TRP227 4.9 31.7 1.0 C5 A:JMS402 5.0 30.1 1.0 CZ2 A:TRP86 5.0 14.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of AKR1C1 Complexed 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 Crystal Structure of AKR1C1 Complexed with Meclofenamic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:31.5 occ:1.00 CL2 A:JMS402 0.0 31.5 1.0 C6B A:JMS402 1.7 22.4 1.0 C5B A:JMS402 2.7 27.5 1.0 C1B A:JMS402 2.7 24.1 1.0 H11 A:JMS402 2.8 33.0 1.0 H6 A:JMS402 2.9 29.7 1.0 N A:JMS402 3.0 24.7 1.0 H72N A:NAP401 3.0 13.2 1.0 H71N A:NAP401 3.1 13.2 1.0 N7N A:NAP401 3.3 11.0 1.0 OXT A:JMS402 3.5 19.8 1.0 CD1 A:LEU308 3.7 21.6 1.0 OD1 A:ASN167 3.8 15.1 1.0 CD1 A:PHE118 3.9 16.1 1.0 CD2 A:HIS117 3.9 16.4 1.0 C2 A:JMS402 3.9 25.3 1.0 H1 A:JMS402 4.0 23.8 1.0 C4B A:JMS402 4.0 23.1 1.0 C2B A:JMS402 4.0 25.1 1.0 NE2 A:HIS117 4.0 15.3 1.0 H4N A:NAP401 4.2 18.8 1.0 CZ3 A:TRP86 4.2 13.9 1.0 CD2 A:LEU308 4.3 28.4 1.0 CH2 A:TRP86 4.3 18.6 1.0 CB A:PHE118 4.4 15.3 1.0 CG A:PHE118 4.4 14.7 1.0 C7N A:NAP401 4.4 14.6 1.0 C3B A:JMS402 4.5 28.6 1.0 C7 A:JMS402 4.5 25.2 1.0 CE1 A:PHE118 4.5 19.7 1.0 CG A:ASN167 4.6 15.0 1.0 H5 A:JMS402 4.6 32.1 1.0 CG A:LEU308 4.6 22.5 1.0 O A:HIS117 4.7 13.2 1.0 C1 A:JMS402 4.7 26.9 1.0 C3 A:JMS402 4.7 26.7 1.0 H10 A:JMS402 4.8 27.8 1.0 CD2 A:LEU306 4.9 19.0 1.0 C4N A:NAP401 5.0 15.6 1.0 CG A:HIS117 5.0 13.4 1.0

X.Zheng, Z.Jiang, X.Li, C.Zhang, Z.Li, D.Wu. Crystal Structure of AKR1C1 Complexed with Meclofenamic Acid To Be Published.