Atomistry » Chlorine » PDB 3gjx-3gwu » 3gug
Atomistry »
  Chlorine »
    PDB 3gjx-3gwu »
      3gug »

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: Sat Dec 12 09:44:48 2020

Last articles

Zn in 7VD8
Zn in 7V1R
Zn in 7V1Q
Zn in 7VPF
Zn in 7T85
Zn in 7T5F
Zn in 7NF9
Zn in 7M4M
Zn in 7M4O
Zn in 7M4N
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy