Chlorine in PDB 3cv7: Crystal Structure of Porcine Aldehyde Reductase Ternary Complex

All present enzymatic activity of Crystal Structure of Porcine Aldehyde Reductase Ternary Complex:
1.1.1.2;

The structure of Crystal Structure of Porcine Aldehyde Reductase Ternary Complex, PDB code: 3cv7 was solved by V.Carbone, O.El-Kabbani, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.41
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	67.385, 67.385, 246.106, 90.00, 90.00, 120.00
R / Rfree (%)	19.1 / 24.7

The binding sites of Chlorine atom in the Crystal Structure of Porcine Aldehyde Reductase Ternary Complex (pdb code 3cv7). 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 Porcine Aldehyde Reductase Ternary Complex, PDB code: 3cv7:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Porcine Aldehyde Reductase Ternary Complex


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 Porcine Aldehyde Reductase Ternary Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl371 b:41.8 occ:0.75 CL4 A:C2U371 0.0 41.8 0.8 C4 A:C2U371 1.8 37.9 0.8 O5 A:C2U371 2.5 36.1 0.8 C5 A:C2U371 2.5 37.2 0.8 NH2 A:ARG312 2.8 30.3 1.0 C3 A:C2U371 2.9 36.6 0.8 NH1 A:ARG312 3.3 31.8 1.0 CH2 A:TRP82 3.4 11.5 1.0 CZ A:ARG312 3.4 31.1 1.0 C6 A:C2U371 3.9 35.5 0.8 CZ2 A:TRP82 4.1 11.2 1.0 C2 A:C2U371 4.1 34.9 0.8 O A:HOH564 4.3 33.7 1.0 CZ3 A:TRP82 4.3 11.0 1.0 CE1 A:PHE125 4.4 23.1 1.0 O A:HOH510 4.4 36.3 1.0 C1 A:C2U371 4.5 34.8 0.8 CB A:PRO301 4.5 30.5 1.0 NE1 A:TRP114 4.6 12.8 1.0 NE A:ARG312 4.7 30.8 1.0 O7B A:C2U371 4.9 37.8 0.8 CG A:PRO301 4.9 29.7 1.0 C7 A:C2U371 4.9 35.5 0.8 CZ A:PHE125 5.0 24.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Porcine Aldehyde Reductase Ternary Complex


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 Porcine Aldehyde Reductase Ternary Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl371 b:32.5 occ:0.75 CL2 A:C2U371 0.0 32.5 0.8 C2 A:C2U371 1.8 34.9 0.8 C1 A:C2U371 2.7 34.8 0.8 C3 A:C2U371 2.8 36.6 0.8 NE1 A:TRP22 3.1 18.3 1.0 O A:HOH418 3.3 25.8 1.0 O A:ILE49 3.7 16.5 1.0 O A:HOH485 3.8 24.2 1.0 CD1 A:TRP22 3.8 17.9 1.0 C6 A:C2U371 4.0 35.5 0.8 CE2 A:TRP22 4.0 19.8 1.0 C4 A:C2U371 4.1 37.9 0.8 CG1 A:ILE49 4.2 15.5 1.0 CD1 A:TYR50 4.2 16.6 1.0 C A:ILE49 4.3 16.1 1.0 CA A:TYR50 4.5 16.2 1.0 CZ2 A:TRP22 4.5 20.3 1.0 CG2 A:ILE49 4.5 14.5 1.0 C5 A:C2U371 4.5 37.2 0.8 N A:TYR50 4.6 16.4 1.0 CE1 A:TYR50 4.8 15.5 1.0 O A:HOH484 4.8 13.3 1.0 CB A:ILE49 4.9 15.5 1.0 CG A:TRP22 4.9 17.7 1.0

V.Carbone, R.Chung, S.Endo, A.Hara, O.El-Kabbani. Structure of Aldehyde Reductase in Ternary Complex with Coenzyme and the Potent 20ALPHA-Hydroxysteroid Dehydrogenase Inhibitor 3,5-Dichlorosalicylic Acid: Implications For Inhibitor Binding and Selectivity Arch.Biochem.Biophys. V. 479 82 2008.
ISSN: ISSN 0003-9861
PubMed: 18782556
DOI: 10.1016/J.ABB.2008.08.014