Chlorine in PDB 3v4a: Structure of Ar Lbd with Activator Peptide and Sarm Inhibitor 2

The structure of Structure of Ar Lbd with Activator Peptide and Sarm Inhibitor 2, PDB code: 3v4a was solved by F.Nique, S.Hebbe, C.Peixoto, D.Annoot, J.-M.Lefrancois, E.Duval, L.Michoux, N.Triballeau, J.M.Lemoullec, P.Mollat, M.Thauvin, T.Prange, D.Minet, P.Clement-Lacroix, C.Robin-Jagerschmidt, D.Fleury, D.Guedin, P.Deprez, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.446, 66.805, 69.854, 90.00, 90.00, 90.00
R / Rfree (%)	17.2 / n/a

The binding sites of Chlorine atom in the Structure of Ar Lbd with Activator Peptide and Sarm Inhibitor 2 (pdb code 3v4a). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Ar Lbd with Activator Peptide and Sarm Inhibitor 2, PDB code: 3v4a:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Ar Lbd with Activator Peptide and Sarm Inhibitor 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Ar Lbd with Activator Peptide and Sarm Inhibitor 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl950 b:15.3 occ:1.00 CL1 A:PK1950 0.0 15.3 1.0 C5A A:PK1950 1.7 12.5 1.0 C6A A:PK1950 2.7 8.4 1.0 C4A A:PK1950 2.7 8.6 1.0 CL2 A:PK1950 3.1 32.2 1.0 O A:MET745 3.5 11.8 1.0 C A:MET745 3.5 8.3 1.0 N A:VAL746 3.6 9.2 1.0 CB A:MET745 3.7 15.5 1.0 CA A:VAL746 3.8 10.5 1.0 CB A:MET749 3.8 7.3 1.0 CE2 A:PHE764 3.9 11.1 1.0 C1A A:PK1950 4.0 7.7 1.0 C3A A:PK1950 4.0 14.2 1.0 CE A:MET749 4.2 8.9 1.0 CD2 A:PHE764 4.2 10.3 1.0 CG A:MET749 4.2 8.1 1.0 CG2 A:VAL746 4.2 11.1 1.0 CA A:MET745 4.3 12.4 1.0 C2A A:PK1950 4.5 8.5 1.0 O A:HOH2007 4.7 15.5 1.0 CB A:VAL746 4.7 8.9 1.0 SD A:MET787 4.8 14.6 1.0 C A:VAL746 4.8 9.8 1.0 CG A:MET745 5.0 11.4 1.0 CZ A:PHE764 5.0 13.8 1.0

Chlorine binding site 2 out of 2 in the Structure of Ar Lbd with Activator Peptide and Sarm Inhibitor 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Ar Lbd with Activator Peptide and Sarm Inhibitor 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl950 b:32.2 occ:1.00 CL2 A:PK1950 0.0 32.2 1.0 C4A A:PK1950 1.7 8.6 1.0 C5A A:PK1950 2.7 12.5 1.0 C3A A:PK1950 2.7 14.2 1.0 O A:HOH2007 2.9 15.5 1.0 CL1 A:PK1950 3.1 15.3 1.0 NH2 A:ARG752 3.3 10.7 1.0 C6A A:PK1950 3.9 8.4 1.0 C2A A:PK1950 4.0 8.5 1.0 CB A:MET745 4.0 15.5 1.0 CD2 A:PHE764 4.1 10.3 1.0 CD2 A:LEU707 4.2 8.7 1.0 CB A:MET749 4.2 7.3 1.0 SD A:MET745 4.2 15.5 1.0 O A:PHE764 4.2 12.1 1.0 O A:MET745 4.3 11.8 1.0 CG A:MET749 4.4 8.1 1.0 CG A:MET745 4.5 11.4 1.0 C1A A:PK1950 4.5 7.7 1.0 CZ A:ARG752 4.6 21.4 1.0 CG A:GLN711 4.6 15.8 1.0 CG A:LEU707 4.6 7.5 1.0 C A:MET745 4.7 8.3 1.0 CA A:MET745 4.7 12.4 1.0 CA A:PHE764 4.8 13.5 1.0 CE2 A:PHE764 4.8 11.1 1.0 C A:PHE764 4.9 11.5 1.0

F.Nique, S.Hebbe, C.Peixoto, D.Annoot, J.-M.Lefrancois, E.Duval, L.Michoux, N.Triballeau, J.M.Lemoullec, P.Mollat, M.Thauvin, T.Prange, D.Minet, P.Clement-Lacroix, C.Robin-Jagerschmidt, D.Fleury, D.Guedin, P.Deprez. Discovery of Diarylhydantoins As New Selective Androgen Receptor Modulators. J.Med.Chem. V. 55 8225 2012.
ISSN: ISSN 0022-2623
PubMed: 22897611
DOI: 10.1021/JM300249M