Chlorine in PDB 4s0t: Structure of Human Pregnane X Receptor Ligand Binding Domain Bound with Adnectin-1 and Compound-1

The structure of Structure of Human Pregnane X Receptor Ligand Binding Domain Bound with Adnectin-1 and Compound-1, PDB code: 4s0t 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)	42.38 / 3.14
Space group	P 4
Cell size a, b, c (Å), α, β, γ (°)	119.871, 119.871, 84.186, 90.00, 90.00, 90.00
R / Rfree (%)	21.4 / 24.7

The binding sites of Chlorine atom in the Structure of Human Pregnane X Receptor Ligand Binding Domain Bound with Adnectin-1 and Compound-1 (pdb code 4s0t). 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 Human Pregnane X Receptor Ligand Binding Domain Bound with Adnectin-1 and Compound-1, PDB code: 4s0t:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Human Pregnane X Receptor Ligand Binding Domain Bound with Adnectin-1 and 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 Bound with Adnectin-1 and Compound-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:94.9 occ:1.00 CL A:40U501 0.0 94.9 1.0 C A:40U501 1.7 86.7 1.0 C5 A:40U501 2.6 83.7 1.0 C1 A:40U501 2.7 81.5 1.0 CB A:PHE420 3.5 86.1 1.0 CE A:MET425 3.6 83.1 1.0 O A:LEU240 3.8 70.4 1.0 CB A:ALA244 3.9 68.0 1.0 C4 A:40U501 3.9 80.1 1.0 C2 A:40U501 3.9 77.9 1.0 C A:PHE420 4.0 83.3 1.0 N A:ALA421 4.0 79.0 1.0 CA A:ALA244 4.2 67.3 1.0 O A:PHE420 4.2 80.9 1.0 N A:ALA244 4.4 67.3 1.0 CA A:PHE420 4.4 84.5 1.0 CA A:ALA421 4.4 78.0 1.0 C3 A:40U501 4.5 77.0 1.0 CG A:PHE420 4.6 87.4 1.0 CB A:LEU240 4.6 69.0 1.0 C A:LEU240 4.7 70.5 1.0 SD A:MET425 4.7 86.7 1.0

Chlorine binding site 2 out of 2 in the Structure of Human Pregnane X Receptor Ligand Binding Domain Bound with Adnectin-1 and Compound-1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Human Pregnane X Receptor Ligand Binding Domain Bound with Adnectin-1 and Compound-1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:92.7 occ:1.00 CL B:40U501 0.0 92.7 1.0 C B:40U501 1.7 86.1 1.0 C1 B:40U501 2.6 83.3 1.0 C5 B:40U501 2.7 81.8 1.0 CB B:PHE420 3.5 83.6 1.0 CE B:MET425 3.5 80.4 1.0 O B:LEU240 3.9 73.3 1.0 C2 B:40U501 3.9 80.2 1.0 C4 B:40U501 3.9 78.2 1.0 CB B:ALA244 4.0 67.9 1.0 C B:PHE420 4.0 81.6 1.0 N B:ALA421 4.1 77.2 1.0 O B:PHE420 4.2 79.9 1.0 CA B:ALA244 4.3 67.3 1.0 CA B:PHE420 4.4 82.0 1.0 CA B:ALA421 4.4 76.5 1.0 N B:ALA244 4.5 67.5 1.0 C3 B:40U501 4.5 77.2 1.0 CG B:PHE420 4.6 84.7 1.0 CB B:LEU240 4.7 72.1 1.0 SD B:MET425 4.7 84.1 1.0 C B:LEU240 4.7 73.4 1.0

J.A.Khan, D.M.Camac, S.Low, A.J.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.T.Baldwin, D.Gardner, C.L.Cavallaro, J.Duncia, J.V.Hynes. Developing Adnectins That Target Src Co-Activator Binding to Pxr: A Structural Approach Toward Understanding Promiscuity of Pxr. J.Mol.Biol. 2015.
ISSN: ESSN 1089-8638
PubMed: 25579995
DOI: 10.1016/J.JMB.2014.12.022