Chlorine in PDB 3kba: Progesterone Receptor Bound to Sulfonamide Pyrrolidine Partial Agonist

The structure of Progesterone Receptor Bound to Sulfonamide Pyrrolidine Partial Agonist, PDB code: 3kba was solved by L.S.Kallander, D.G.Washburn, S.P.Williams, K.P.Madauss, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.394, 64.349, 70.420, 90.00, 96.53, 90.00
R / Rfree (%)	19.4 / 25

The binding sites of Chlorine atom in the Progesterone Receptor Bound to Sulfonamide Pyrrolidine Partial Agonist (pdb code 3kba). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Progesterone Receptor Bound to Sulfonamide Pyrrolidine Partial Agonist, PDB code: 3kba:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Progesterone Receptor Bound to Sulfonamide Pyrrolidine Partial Agonist


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Progesterone Receptor Bound to Sulfonamide Pyrrolidine Partial Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:36.3 occ:1.00 CL26 A:WOW1 0.0 36.3 1.0 C25 A:WOW1 1.7 33.9 1.0 C27 A:WOW1 2.7 33.7 1.0 C22 A:WOW1 2.7 33.7 1.0 C23 A:WOW1 3.1 33.8 1.0 C A:MET759 3.5 35.2 1.0 N A:VAL760 3.5 35.0 1.0 O A:MET759 3.6 35.4 1.0 CA A:VAL760 3.6 34.7 1.0 N24 A:WOW1 3.7 33.8 1.0 CD2 A:LEU763 3.8 31.5 1.0 CB A:MET759 3.8 35.5 1.0 C19 A:WOW1 4.0 33.7 1.0 CB A:LEU763 4.0 31.6 1.0 C21 A:WOW1 4.0 34.1 1.0 CE2 A:PHE778 4.0 29.9 1.0 CB A:VAL760 4.2 34.7 1.0 CD2 A:PHE778 4.3 29.4 1.0 CA A:MET759 4.3 35.6 1.0 SD A:MET801 4.4 40.4 1.0 C20 A:WOW1 4.5 34.0 1.0 CG A:LEU763 4.5 31.4 1.0 CG2 A:VAL760 4.6 35.0 1.0 C A:VAL760 4.8 34.3 1.0 CE A:MET759 4.9 35.4 1.0 CG A:MET759 5.0 35.8 1.0

Chlorine binding site 2 out of 2 in the Progesterone Receptor Bound to Sulfonamide Pyrrolidine Partial Agonist


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Progesterone Receptor Bound to Sulfonamide Pyrrolidine Partial Agonist within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2 b:39.0 occ:1.00 CL26 B:WOW2 0.0 39.0 1.0 C25 B:WOW2 1.7 36.7 1.0 C27 B:WOW2 2.6 36.4 1.0 C22 B:WOW2 2.6 36.4 1.0 C23 B:WOW2 2.9 36.3 1.0 CD2 B:LEU721 3.4 32.3 1.0 CG B:LEU721 3.4 32.2 1.0 N24 B:WOW2 3.5 36.3 1.0 N B:GLY722 3.5 32.5 1.0 O B:LEU718 3.5 31.0 1.0 CA B:GLY722 3.6 32.6 1.0 CB B:LEU721 3.8 32.3 1.0 SD B:MET759 3.9 38.5 1.0 C19 B:WOW2 3.9 36.2 1.0 C21 B:WOW2 3.9 37.0 1.0 C B:LEU721 3.9 32.4 1.0 CG B:GLN725 4.3 36.3 1.0 C20 B:WOW2 4.4 36.8 1.0 O B:LEU721 4.4 32.5 1.0 CA B:LEU721 4.5 32.3 1.0 C B:LEU718 4.6 31.0 1.0 CG B:MET759 4.7 37.1 1.0 CE B:MET759 4.7 37.5 1.0 CD1 B:LEU721 4.8 31.3 1.0 CA B:LEU718 4.9 30.7 1.0 CD2 B:LEU718 5.0 30.8 1.0 N09 B:WOW2 5.0 35.0 1.0 CB B:GLN725 5.0 34.4 1.0

L.S.Kallander, D.G.Washburn, T.H.Hoang, J.S.Frazee, P.Stoy, L.Johnson, Q.Lu, M.Hammond, L.S.Barton, J.R.Patterson, L.M.Azzarano, R.Nagilla, K.P.Madauss, S.P.Williams, E.L.Stewart, C.Duraiswami, E.T.Grygielko, X.Xu, N.J.Laping, J.D.Bray, S.K.Thompson. Improving the Developability Profile of Pyrrolidine Progesterone Receptor Partial Agonists. Bioorg.Med.Chem.Lett. V. 20 371 2010.
ISSN: ISSN 0960-894X
PubMed: 19926282
DOI: 10.1016/J.BMCL.2009.10.092