Chlorine in PDB 7wqr: Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound 28

All present enzymatic activity of Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound 28:
1.1.1.188; 1.1.1.210; 1.1.1.357; 1.1.1.53; 1.1.1.62;

The structure of Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound 28, PDB code: 7wqr was solved by J.Jiang, Y.Liu, S.He, Y.Chen, X.Chu, Y.Liu, Q.Guo, L.Zhao, F.Feng, W.Liu, X.Zhang, H.Sun, P.Fang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.72 / 2.12
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	40.091, 52.741, 77.197, 77.49, 86.8, 77.85
R / Rfree (%)	22.1 / 27.3

The binding sites of Chlorine atom in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound 28 (pdb code 7wqr). 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 Aldo-Keto Reductase 1C3 Complexed with Compound 28, PDB code: 7wqr:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound 28


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 Aldo-Keto Reductase 1C3 Complexed with Compound 28 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:84.8 occ:1.00 CL1 A:4R6402 0.0 84.8 1.0 C10 A:4R6402 1.7 81.0 1.0 C9 A:4R6402 2.7 77.8 1.0 C11 A:4R6402 2.7 79.2 1.0 CZ2 A:TRP86 3.7 31.2 1.0 C12 A:4R6402 4.0 77.6 1.0 C8 A:4R6402 4.0 75.4 1.0 CH2 A:TRP86 4.0 28.7 1.0 CH2 A:TRP227 4.2 74.8 1.0 CD1 A:LEU54 4.2 32.7 1.0 CZ2 A:TRP227 4.5 74.4 1.0 C13 A:4R6402 4.5 76.1 1.0 CD2 A:LEU54 4.6 29.9 1.0 CE2 A:TRP86 4.8 23.2 1.0 O A:LEU128 4.9 66.6 1.0 CB A:SER129 4.9 78.4 1.0 CG A:LEU54 5.0 30.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound 28


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 Aldo-Keto Reductase 1C3 Complexed with Compound 28 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:64.8 occ:1.00 CL1 B:4R6402 0.0 64.8 1.0 C10 B:4R6402 1.7 62.1 1.0 C9 B:4R6402 2.7 61.0 1.0 C11 B:4R6402 2.7 62.0 1.0 OG B:SER129 3.2 68.7 1.0 CZ2 B:TRP86 3.7 29.7 1.0 CH2 B:TRP86 4.0 25.6 1.0 C12 B:4R6402 4.0 60.3 1.0 C8 B:4R6402 4.0 61.5 1.0 CD1 B:LEU54 4.0 28.5 1.0 C13 B:4R6402 4.5 60.1 1.0 CB B:SER129 4.6 68.5 1.0 O B:LEU128 4.6 56.4 1.0 CD2 B:LEU54 4.7 27.6 1.0 CE2 B:TRP86 4.7 25.6 1.0 CG B:LEU54 5.0 30.3 1.0

Y.Liu, Y.Chen, J.Jiang, X.Chu, Q.Guo, L.Zhao, F.Feng, W.Liu, X.Zhang, S.He, P.Yang, P.Fang, H.Sun. Development of Highly Potent and Specific AKR1C3 Inhibitors to Restore the Chemosensitivity of Drug-Resistant Breast Cancer. Eur.J.Med.Chem. V. 247 15013 2022.
ISSN: ISSN 0223-5234
PubMed: 36566714
DOI: 10.1016/J.EJMECH.2022.115013