Chlorine in PDB 3gug: Crystal Structure of AKR1C1 L308V Mutant in Complex with Nadp and 3,5-Dichlorosalicylic Acid

The structure of Crystal Structure of AKR1C1 L308V Mutant in Complex with Nadp and 3,5-Dichlorosalicylic Acid, PDB code: 3gug 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)	29.03 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	39.412, 83.885, 48.914, 90.00, 90.98, 90.00
R / Rfree (%)	19 / 26

The structure of Crystal Structure of AKR1C1 L308V Mutant 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 L308V Mutant in Complex with Nadp and 3,5-Dichlorosalicylic Acid (pdb code 3gug). 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 L308V Mutant in Complex with Nadp and 3,5-Dichlorosalicylic Acid, PDB code: 3gug:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of AKR1C1 L308V Mutant 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 L308V Mutant in Complex with Nadp and 3,5-Dichlorosalicylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl351 b:30.8 occ:1.00 CL4 A:C2U351 0.0 30.8 1.0 C4 A:C2U351 1.8 29.6 1.0 C5 A:C2U351 2.7 28.6 1.0 C3 A:C2U351 2.8 29.2 1.0 O5 A:C2U351 2.9 27.4 1.0 NE2 A:HIS222 3.2 26.2 1.0 CG A:TRP227 3.3 28.9 1.0 CE1 A:HIS222 3.4 27.2 1.0 CD1 A:TRP227 3.6 29.4 1.0 CD2 A:TRP227 3.6 28.4 1.0 CB A:TRP227 3.7 27.4 1.0 OH A:TYR24 3.8 27.4 1.0 CD1 A:LEU306 3.8 24.8 1.0 NE1 A:TRP227 3.9 31.0 1.0 CZ A:TYR24 3.9 27.4 1.0 CE2 A:TRP227 3.9 28.1 1.0 C6 A:C2U351 4.0 26.9 1.0 OE1 A:GLU224 4.1 31.6 1.0 C2 A:C2U351 4.1 29.5 1.0 CE2 A:TYR24 4.1 25.9 1.0 CE3 A:TRP227 4.2 28.4 1.0 O A:HOH614 4.4 45.1 1.0 CD2 A:HIS222 4.5 21.6 1.0 C1 A:C2U351 4.6 26.5 1.0 CD2 A:LEU306 4.6 24.0 1.0 ND1 A:HIS222 4.6 25.0 1.0 CE1 A:TYR24 4.6 27.4 1.0 CZ2 A:TRP227 4.8 30.6 1.0 CG A:LEU306 4.9 25.0 1.0 CD2 A:TYR24 4.9 27.3 1.0 CZ3 A:TRP227 5.0 27.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of AKR1C1 L308V Mutant 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 L308V Mutant in Complex with Nadp and 3,5-Dichlorosalicylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl351 b:29.2 occ:1.00 CL2 A:C2U351 0.0 29.2 1.0 C2 A:C2U351 1.8 29.5 1.0 C3 A:C2U351 2.7 29.2 1.0 C1 A:C2U351 2.8 26.5 1.0 CH2 A:TRP86 3.7 20.1 1.0 CG2 A:VAL308 3.9 24.2 1.0 C4 A:C2U351 4.0 29.6 1.0 C6 A:C2U351 4.0 26.9 1.0 CZ3 A:TRP86 4.1 21.3 1.0 CG1 A:VAL308 4.1 25.1 1.0 CD2 A:LEU54 4.2 22.3 1.0 CZ3 A:TRP227 4.3 27.7 1.0 C5 A:C2U351 4.5 28.6 1.0 CB A:VAL308 4.7 25.6 1.0 CH2 A:TRP227 4.7 29.9 1.0 CZ2 A:TRP86 4.7 19.6 1.0 CD2 A:LEU306 4.8 24.0 1.0 CE3 A:TRP227 4.9 28.4 1.0 CD1 A:PHE118 5.0 24.0 1.0

U.Dhagat, A.Hara, O.El-Kabbani. Crystal Structure of AKR1C1 L308V Mutant in Complex with Nadp and 3,5-Dichlorosalicylic Acid To Be Published.