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Chlorine in PDB 3hq5: Progesterone Receptor Bound to An Alkylpyrrolidine Ligand.

Protein crystallography data

The structure of Progesterone Receptor Bound to An Alkylpyrrolidine Ligand., PDB code: 3hq5 was solved by K.P.Madauss, S.P.Williams, D.G.Washburn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.99 / 2.10
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 57.701, 64.441, 70.380, 90.00, 96.51, 90.00
R / Rfree (%) 19.8 / 23.7

Other elements in 3hq5:

The structure of Progesterone Receptor Bound to An Alkylpyrrolidine Ligand. also contains other interesting chemical elements:

Fluorine (F) 6 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Progesterone Receptor Bound to An Alkylpyrrolidine Ligand. (pdb code 3hq5). 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 An Alkylpyrrolidine Ligand., PDB code: 3hq5:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 3hq5

Go back to Chlorine Binding Sites List in 3hq5
Chlorine binding site 1 out of 2 in the Progesterone Receptor Bound to An Alkylpyrrolidine Ligand.


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 An Alkylpyrrolidine Ligand. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl934

b:26.2
occ:1.00
CL1 A:GKK934 0.0 26.2 1.0
C19 A:GKK934 1.7 23.0 1.0
C20 A:GKK934 2.7 23.2 1.0
C17 A:GKK934 2.7 22.8 1.0
C18 A:GKK934 3.1 23.1 1.0
CD2 A:LEU763 3.6 15.3 1.0
O A:MET759 3.6 18.7 1.0
CE2 A:PHE778 3.7 17.5 1.0
C A:MET759 3.7 18.8 1.0
N3 A:GKK934 3.7 23.0 1.0
CA A:VAL760 3.8 18.2 1.0
N A:VAL760 3.8 18.5 1.0
CB A:LEU763 3.9 15.6 1.0
C16 A:GKK934 4.0 22.6 1.0
CD2 A:PHE778 4.0 17.3 1.0
C14 A:GKK934 4.0 23.1 1.0
CB A:MET759 4.1 19.2 1.0
SD A:MET801 4.2 28.0 1.0
CG A:LEU763 4.3 15.6 1.0
CB A:VAL760 4.4 18.0 1.0
C15 A:GKK934 4.5 22.2 1.0
CA A:MET759 4.6 19.1 1.0
CG2 A:VAL760 4.8 18.7 1.0
CD1 A:LEU763 4.9 14.5 1.0
CZ A:PHE778 4.9 18.3 1.0
CE A:MET759 4.9 19.1 1.0

Chlorine binding site 2 out of 2 in 3hq5

Go back to Chlorine Binding Sites List in 3hq5
Chlorine binding site 2 out of 2 in the Progesterone Receptor Bound to An Alkylpyrrolidine Ligand.


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 An Alkylpyrrolidine Ligand. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl2

b:32.5
occ:1.00
CL1 B:GKK2 0.0 32.5 1.0
C19 B:GKK2 1.7 29.7 1.0
C17 B:GKK2 2.6 29.3 1.0
C20 B:GKK2 2.7 29.3 1.0
C18 B:GKK2 2.8 29.6 1.0
N3 B:GKK2 3.4 29.9 1.0
CD2 B:LEU763 3.4 16.9 1.0
CE2 B:PHE778 3.8 18.5 1.0
C16 B:GKK2 3.8 30.1 1.0
C14 B:GKK2 3.9 28.7 1.0
CD2 B:PHE778 3.9 17.7 1.0
CG1 B:VAL760 4.0 19.6 1.0
CB B:LEU763 4.0 16.9 1.0
O B:MET759 4.1 18.7 1.0
SD B:MET801 4.2 22.4 1.0
CG B:LEU763 4.2 16.6 1.0
C B:MET759 4.3 18.8 1.0
CA B:VAL760 4.3 18.3 1.0
N B:VAL760 4.3 18.6 1.0
C15 B:GKK2 4.3 29.4 1.0
CB B:MET759 4.4 19.8 1.0
CE B:MET759 4.6 21.9 1.0
CD1 B:LEU763 4.7 15.8 1.0
CB B:VAL760 4.7 18.5 1.0

Reference:

S.K.Thompson, D.G.Washburn, J.S.Frazee, K.P.Madauss, T.H.Hoang, L.Lapinski, E.T.Grygielko, L.E.Glace, W.Trizna, S.P.Williams, C.Duraiswami, J.D.Bray, N.J.Laping. Rational Design of Orally-Active, Pyrrolidine-Based Progesterone Receptor Partial Agonists. Bioorg.Med.Chem.Lett. V. 19 4777 2009.
ISSN: ISSN 0960-894X
PubMed: 19595590
DOI: 10.1016/J.BMCL.2009.06.055
Page generated: Sat Dec 12 09:46:21 2020

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