Chlorine in PDB 4xhd: Structure of Human Pregnane X Receptor Ligand Binding Domain with Compound-1

The structure of Structure of Human Pregnane X Receptor Ligand Binding Domain with Compound-1, PDB code: 4xhd was solved by J.A.Khan, D.M.Camac, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.74 / 2.40
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	91.476, 91.476, 85.564, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 24.2

The binding sites of Chlorine atom in the Structure of Human Pregnane X Receptor Ligand Binding Domain with Compound-1 (pdb code 4xhd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Structure of Human Pregnane X Receptor Ligand Binding Domain with Compound-1, PDB code: 4xhd:

Chlorine binding site 1 out of 1 in the Structure of Human Pregnane X Receptor Ligand Binding Domain with Compound-1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Human Pregnane X Receptor Ligand Binding Domain with Compound-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:58.5 occ:1.00 CL A:40U502 0.0 58.5 1.0 C A:40U502 1.7 51.4 1.0 C1 A:40U502 2.7 44.9 1.0 C5 A:40U502 2.7 49.2 1.0 CB A:PHE420 3.3 39.2 1.0 C2 A:40U502 4.0 44.3 1.0 C4 A:40U502 4.0 45.5 1.0 CE A:MET425 4.0 31.7 1.0 O A:LEU240 4.1 34.8 1.0 CB A:LEU240 4.1 34.1 1.0 CB A:ALA244 4.2 33.0 1.0 CG A:PHE420 4.2 39.8 1.0 C A:PHE420 4.3 38.5 1.0 CD2 A:LEU240 4.4 41.0 1.0 CA A:PHE420 4.4 38.2 1.0 N A:ALA421 4.5 31.4 1.0 CD1 A:LEU240 4.5 39.9 1.0 C3 A:40U502 4.5 45.0 1.0 O A:PHE420 4.5 39.1 1.0 CG A:LEU240 4.6 39.4 1.0 C A:LEU240 4.6 35.4 1.0 CA A:ALA244 4.6 31.9 1.0 CA A:LEU240 4.7 34.0 1.0 CD1 A:LEU411 4.7 45.6 1.0 N A:ALA244 4.7 32.5 1.0 CD2 A:PHE420 4.8 41.6 1.0 CA A:ALA421 5.0 30.7 1.0 CD1 A:PHE420 5.0 41.5 1.0

J.A.Khan, D.M.Camac, S.Low, A.Tebben, D.L.Wensel, M.C.Wright, J.Su, V.Jenny, R.D.Gupta, M.Ruzanov, K.A.Russo, A.Bell, Y.An, J.W.Bryson, M.Gao, P.Gambhire, E.Baldwin, D.Gardner, C.Cavallaro, J.Duncia, J.Hynes. Developing Adnectins That Target Src Co-Activator Binding to Pxr; A Structural Approach Towards Understanding Promiscuity of Pxr. J.Mol.Biol. 2015.
ISSN: ESSN 1089-8638
PubMed: 25579995
DOI: 10.1016/J.JMB.2014.12.022