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Zinc in PDB 2wd3: Highly Potent First Examples of Dual Aromatase-Steroid Sulfatase Inhibitors Based on A Biphenyl Template

Enzymatic activity of Highly Potent First Examples of Dual Aromatase-Steroid Sulfatase Inhibitors Based on A Biphenyl Template

All present enzymatic activity of Highly Potent First Examples of Dual Aromatase-Steroid Sulfatase Inhibitors Based on A Biphenyl Template:
4.2.1.1;

Protein crystallography data

The structure of Highly Potent First Examples of Dual Aromatase-Steroid Sulfatase Inhibitors Based on A Biphenyl Template, PDB code: 2wd3 was solved by L.W.L.Woo, T.Jackson, A.Putey, G.Cozier, P.Leonard, K.R.Acharya, S.K.Chander, A.Purohit, M.J.Reed, B.V.L.Potter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.62 / 1.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.063, 41.229, 72.275, 90.00, 104.10, 90.00
R / Rfree (%) 15.1 / 18.8

Other elements in 2wd3:

The structure of Highly Potent First Examples of Dual Aromatase-Steroid Sulfatase Inhibitors Based on A Biphenyl Template also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Highly Potent First Examples of Dual Aromatase-Steroid Sulfatase Inhibitors Based on A Biphenyl Template (pdb code 2wd3). 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 Highly Potent First Examples of Dual Aromatase-Steroid Sulfatase Inhibitors Based on A Biphenyl Template, PDB code: 2wd3:

Zinc binding site 1 out of 1 in 2wd3

Go back to Zinc Binding Sites List in 2wd3
Zinc binding site 1 out of 1 in the Highly Potent First Examples of Dual Aromatase-Steroid Sulfatase Inhibitors Based on A Biphenyl Template


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Highly Potent First Examples of Dual Aromatase-Steroid Sulfatase Inhibitors Based on A Biphenyl Template within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1263

b:7.1
occ:1.00
 NE2 A:HIS94 2.0 6.2 1.0
N1 A:MS41261 2.0 5.0 0.8
NE2 A:HIS96 2.0 5.7 1.0
ND1 A:HIS119 2.1 6.9 1.0
CD2 A:HIS94 2.9 7.0 1.0
CE1 A:HIS119 2.9 7.8 1.0
O1 A:MS41261 3.0 6.1 0.8
CD2 A:HIS96 3.0 6.7 1.0
CE1 A:HIS94 3.0 9.7 1.0
CE1 A:HIS96 3.1 7.1 1.0
CG A:HIS119 3.2 6.2 1.0
S2 A:MS41261 3.2 7.8 0.8
CB A:HIS119 3.6 5.3 1.0
OG1 A:THR198 3.8 7.5 1.0
O2 A:MS41261 3.9 9.4 0.8
OE1 A:GLU106 3.9 6.3 1.0
O3 A:MS41261 4.1 11.9 0.8
CG A:HIS94 4.1 7.0 1.0
ND1 A:HIS94 4.1 7.0 1.0
NE2 A:HIS119 4.1 6.1 1.0
ND1 A:HIS96 4.2 5.3 1.0
CG A:HIS96 4.2 6.1 1.0
CD2 A:HIS119 4.2 7.0 1.0
C15 A:MS41261 4.6 12.7 0.8
C14 A:MS41261 4.6 11.4 0.8
CD A:GLU106 4.9 6.2 1.0

Reference:

L.W.L.Woo, T.Jackson, A.Putey, G.Cozier, P.Leonard, K.R.Acharya, S.K.Chander, A.Purohit, M.J.Reed, B.V.L.Potter. Highly Potent First Examples of Dual Aromatase-Steroid Sulfatase Inhibitors Based on A Biphenyl Template. J.Med.Chem. V. 53 2155 2010.
ISSN: ISSN 0022-2623
PubMed: 20148564
DOI: 10.1021/JM901705H
Page generated: Thu Oct 17 04:52:54 2024

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