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

Enzymatic activity of 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;

Protein crystallography data

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

Other elements in 3c3u:

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

Chlorine Binding Sites:

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 3c3u

Go back to Chlorine Binding Sites List in 3c3u
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 3c3u

Go back to Chlorine Binding Sites List in 3c3u
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

Reference:

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
Page generated: Sat Dec 12 09:34:14 2020

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