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

Protein crystallography data

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

Other elements in 3gug:

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

Chlorine Binding Sites:

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 3gug

Go back to Chlorine Binding Sites List in 3gug
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 3gug

Go back to Chlorine Binding Sites List in 3gug
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

Reference:

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.
Page generated: Fri Jul 11 05:46:29 2025

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