Chlorine in PDB 3c3u: Crystal Structure of AKR1C1 in Complex with Nadp and 3,5- Dichlorosalicylic Acid

All present enzymatic activity of Crystal Structure of AKR1C1 in Complex with Nadp and 3,5- Dichlorosalicylic Acid:
1.1.1.149;

The structure of Crystal Structure of AKR1C1 in Complex with Nadp and 3,5- Dichlorosalicylic Acid, PDB code: 3c3u was solved by U.Dhagat, O.El-Kabbani, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	39.364, 84.236, 49.183, 90.00, 91.26, 90.00
R / Rfree (%)	17.4 / 21.8

The structure of Crystal Structure of AKR1C1 in Complex with Nadp and 3,5- Dichlorosalicylic Acid also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of AKR1C1 in Complex with Nadp and 3,5- Dichlorosalicylic Acid (pdb code 3c3u). 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 in Complex with Nadp and 3,5- Dichlorosalicylic Acid, PDB code: 3c3u:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of AKR1C1 in Complex with Nadp and 3,5- Dichlorosalicylic 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 in Complex with Nadp and 3,5- Dichlorosalicylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl351 b:26.0 occ:1.00 CL4 A:C2U351 0.0 26.0 1.0 C4 A:C2U351 1.8 24.5 1.0 C5 A:C2U351 2.7 23.3 1.0 C3 A:C2U351 2.7 23.4 1.0 O5 A:C2U351 2.9 21.8 1.0 CG A:TRP227 3.3 25.6 1.0 OH A:TYR24 3.3 23.3 1.0 CE1 A:HIS222 3.4 21.7 1.0 NE2 A:HIS222 3.4 19.8 1.0 CD2 A:TRP227 3.5 25.1 1.0 CD1 A:TRP227 3.6 27.4 1.0 CB A:TRP227 3.7 24.5 1.0 CD1 A:LEU306 3.8 22.4 1.0 CE2 A:TRP227 3.9 26.3 1.0 CZ A:TYR24 3.9 23.9 1.0 NE1 A:TRP227 3.9 26.4 1.0 C2 A:C2U351 4.0 25.0 1.0 C6 A:C2U351 4.0 24.1 1.0 OE1 A:GLU224 4.0 24.5 1.0 CE3 A:TRP227 4.1 26.3 1.0 CE2 A:TYR24 4.1 23.9 1.0 C1 A:C2U351 4.5 22.2 1.0 ND1 A:HIS222 4.6 19.3 1.0 CD2 A:HIS222 4.7 18.5 1.0 CZ2 A:TRP227 4.7 25.9 1.0 CD2 A:LEU306 4.8 24.9 1.0 CE1 A:TYR24 4.8 25.3 1.0 O A:HOH506 4.8 43.1 1.0 CZ3 A:TRP227 4.8 25.8 1.0 CG A:LEU306 4.9 22.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of AKR1C1 in Complex with Nadp and 3,5- Dichlorosalicylic 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 in Complex with Nadp and 3,5- Dichlorosalicylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl351 b:26.8 occ:1.00 CL2 A:C2U351 0.0 26.8 1.0 C2 A:C2U351 1.8 25.0 1.0 C3 A:C2U351 2.7 23.4 1.0 C1 A:C2U351 2.7 22.2 1.0 CH2 A:TRP86 3.5 17.2 1.0 CD2 A:LEU308 3.6 22.6 1.0 CD2 A:LEU54 3.6 17.5 1.0 CZ3 A:TRP86 4.0 18.1 1.0 C4 A:C2U351 4.0 24.5 1.0 C6 A:C2U351 4.0 24.1 1.0 CE2 A:PHE311 4.1 29.6 1.0 CD1 A:LEU308 4.3 25.8 1.0 CZ3 A:TRP227 4.3 25.8 1.0 CZ2 A:TRP86 4.5 17.2 1.0 C5 A:C2U351 4.5 23.3 1.0 CH2 A:TRP227 4.5 26.5 1.0 CG A:LEU308 4.5 23.7 1.0 CZ A:PHE311 4.7 28.7 1.0

U.Dhagat, S.Endo, R.Sumii, A.Hara, O.El-Kabbani. Selectivity Determinants of Inhibitor Binding to Human 20ALPHA-Hydroxysteroid Dehydrogenase: Crystal Structure of the Enzyme in Ternary Complex with Coenzyme and the Potent Inhibitor 3,5-Dichlorosalicylic Acid J.Med.Chem. V. 51 4844 2008.
ISSN: ISSN 0022-2623
PubMed: 18620380
DOI: 10.1021/JM8003575