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Zinc in PDB 3nty: Crystal Structure of AKR1C1 in Complex with Nadp and 5-Phenyl,3- Chlorosalicylic Acid

Enzymatic activity of Crystal Structure of AKR1C1 in Complex with Nadp and 5-Phenyl,3- Chlorosalicylic Acid

All present enzymatic activity of Crystal Structure of AKR1C1 in Complex with Nadp and 5-Phenyl,3- Chlorosalicylic Acid:
1.1.1.112; 1.1.1.149; 1.3.1.20;

Protein crystallography data

The structure of Crystal Structure of AKR1C1 in Complex with Nadp and 5-Phenyl,3- Chlorosalicylic Acid, PDB code: 3nty 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) 28.62 / 1.87
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 39.607, 84.052, 49.051, 90.00, 91.41, 90.00
R / Rfree (%) 18.5 / 25.3

Other elements in 3nty:

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

Chlorine (Cl) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of AKR1C1 in Complex with Nadp and 5-Phenyl,3- Chlorosalicylic Acid (pdb code 3nty). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Crystal Structure of AKR1C1 in Complex with Nadp and 5-Phenyl,3- Chlorosalicylic Acid, PDB code: 3nty:

Zinc binding site 1 out of 1 in 3nty

Go back to Zinc Binding Sites List in 3nty
Zinc binding site 1 out of 1 in the Crystal Structure of AKR1C1 in Complex with Nadp and 5-Phenyl,3- Chlorosalicylic Acid


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of AKR1C1 in Complex with Nadp and 5-Phenyl,3- Chlorosalicylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn324

b:23.9
occ:1.00
OE1 A:GLU292 2.0 25.3 1.0
O A:HOH333 2.0 17.0 1.0
NE2 A:HIS248 2.1 22.8 1.0
OE2 A:GLU292 2.6 20.4 1.0
CD A:GLU292 2.6 24.8 1.0
CD2 A:HIS248 3.0 23.1 1.0
CE1 A:HIS248 3.2 18.5 1.0
CG2 A:THR289 4.0 21.4 1.0
O A:GLN287 4.0 24.0 1.0
CG A:GLU292 4.1 22.7 1.0
CG A:HIS248 4.2 25.6 1.0
N A:THR289 4.2 22.4 1.0
ND1 A:HIS248 4.2 24.0 1.0
CA A:LEU288 4.5 22.6 1.0
CE A:LYS247 4.6 36.8 1.0
C A:LEU288 4.8 22.8 1.0
CD2 A:LEU288 4.9 21.0 1.0
CB A:GLU292 4.9 23.9 1.0
OG1 A:THR289 4.9 24.3 1.0
CB A:THR289 4.9 23.9 1.0
O A:HOH507 5.0 31.0 1.0

Reference:

O.El-Kabbani, U.Dhagat, M.Soda, S.Endo, T.Matsunaga, A.Hara. Probing the Inhibitor Selectivity Pocket of Human 20 Alpha-Hydroxysteroid Dehydrogenase (AKR1C1) with X-Ray Crystallography and Site-Directed Mutagenesis Bioorg.Med.Chem.Lett. V. 21 2564 2011.
ISSN: ISSN 0960-894X
PubMed: 21414777
DOI: 10.1016/J.BMCL.2011.01.076
Page generated: Wed Dec 16 04:39:19 2020

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