Chlorine in PDB 2wd3: 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;

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

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

Zinc

(Zn)

1 atom

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Highly Potent First Examples of Dual Aromatase-Steroid Sulfatase Inhibitors Based on A Biphenyl Template, PDB code: 2wd3:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 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 Chlorine with other atoms in the Cl 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:Cl1261 b:12.2 occ:0.80 CL A:MS41261 0.0 12.2 0.8 C13 A:MS41261 1.7 12.7 0.8 O A:HOH2290 2.4 2.0 0.2 C12 A:MS41261 2.7 12.5 0.8 C14 A:MS41261 2.8 11.4 0.8 O3 A:MS41261 3.2 11.9 0.8 CD1 A:LEU140 3.5 8.3 1.0 CG1 A:VAL121 3.7 6.7 1.0 O1 A:MS41261 3.7 6.1 0.8 S2 A:MS41261 3.7 7.8 0.8 CG A:LEU197 3.7 7.8 1.0 CAV A:MS41261 4.0 12.9 0.8 C15 A:MS41261 4.0 12.7 0.8 CG2 A:VAL121 4.2 6.3 1.0 CD1 A:LEU197 4.2 10.1 1.0 CG2 A:VAL142 4.3 5.5 1.0 O2 A:MS41261 4.4 9.4 0.8 CD2 A:LEU197 4.5 9.7 1.0 CZ A:PHE130 4.5 13.7 1.0 C16 A:MS41261 4.5 11.9 0.8 CB A:VAL121 4.5 6.5 1.0 CB A:LEU197 4.6 7.2 1.0 CE1 A:PHE130 4.8 12.8 1.0 N6 A:MS41261 4.9 13.2 0.8 CA A:LEU197 4.9 7.0 1.0 CG A:LEU140 4.9 8.8 1.0 C9 A:MS41261 5.0 13.5 0.8

Chlorine binding site 2 out of 2 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 Chlorine with other atoms in the Cl binding site number 2 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:Cl1262 b:15.4 occ:0.75 CL A:MS41262 0.0 15.4 0.8 C13 A:MS41262 1.7 16.3 0.8 C14 A:MS41262 2.7 16.3 0.8 C12 A:MS41262 2.7 16.3 0.8 O3 A:MS41262 2.9 15.8 0.8 C6 A:MS41261 3.5 13.7 0.8 C7 A:MS41261 3.5 12.7 0.8 C5 A:MS41261 3.6 12.6 0.8 CE1 A:PHE130 3.6 12.8 1.0 CG A:GLN92 3.7 7.2 1.0 C8 A:MS41261 3.7 13.1 0.8 CZ A:PHE130 3.7 13.7 1.0 C4 A:MS41261 3.8 13.6 0.8 C3 A:MS41261 3.8 14.0 0.8 C12 A:MS41261 3.9 12.5 0.8 C15 A:MS41262 4.0 16.0 0.8 CAV A:MS41262 4.0 17.0 0.8 O A:HOH2290 4.0 2.0 0.2 CG2 A:ILE91 4.0 7.0 1.0 C9 A:MS41261 4.1 13.5 0.8 CAV A:MS41261 4.1 12.9 0.8 CD1 A:PHE130 4.2 11.5 1.0 CD A:GLN92 4.2 13.0 1.0 CE2 A:PHE130 4.3 13.4 1.0 CD1 A:ILE91 4.5 9.3 1.0 C16 A:MS41262 4.5 16.5 0.8 CG1 A:VAL121 4.6 6.7 1.0 CG1 A:ILE91 4.6 7.7 1.0 NE2 A:GLN92 4.6 15.0 1.0 CG A:PHE130 4.7 11.4 1.0 CAO A:MS41261 4.8 14.0 0.8 CD2 A:PHE130 4.8 12.5 1.0 N6 A:MS41261 4.9 13.2 0.8 OE1 A:GLN92 4.9 11.4 1.0 CB A:GLN92 4.9 6.8 1.0 CB A:ILE91 4.9 6.7 1.0 O A:HOH2106 5.0 2.0 0.2

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