Chlorine in PDB 5a86: Structure of Pregnane X Receptor in Complex with A Sphingosine 1- Phosphate Receptor 1 Antagonist

All present enzymatic activity of Structure of Pregnane X Receptor in Complex with A Sphingosine 1- Phosphate Receptor 1 Antagonist:
2.3.1.48;

The structure of Structure of Pregnane X Receptor in Complex with A Sphingosine 1- Phosphate Receptor 1 Antagonist, PDB code: 5a86 was solved by Y.Xue, L.Oster, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	14.88 / 2.25
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	83.670, 89.200, 106.560, 90.00, 90.00, 90.00
R / Rfree (%)	23.1 / 25.6

The structure of Structure of Pregnane X Receptor in Complex with A Sphingosine 1- Phosphate Receptor 1 Antagonist also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the Structure of Pregnane X Receptor in Complex with A Sphingosine 1- Phosphate Receptor 1 Antagonist (pdb code 5a86). 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 Pregnane X Receptor in Complex with A Sphingosine 1- Phosphate Receptor 1 Antagonist, PDB code: 5a86:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Pregnane X Receptor in Complex with A Sphingosine 1- Phosphate Receptor 1 Antagonist


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Pregnane X Receptor in Complex with A Sphingosine 1- Phosphate Receptor 1 Antagonist within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1433 b:49.4 occ:1.00 CL25 A:D7E1433 0.0 49.4 1.0 C22 A:D7E1433 1.7 49.5 1.0 C21 A:D7E1433 2.7 50.2 1.0 C23 A:D7E1433 2.7 50.9 1.0 CD2 A:TYR306 3.1 41.5 1.0 CG A:TYR306 3.4 41.3 1.0 CE2 A:TYR306 3.6 41.4 1.0 CB A:TYR306 3.8 41.4 1.0 CB A:TRP299 3.8 34.2 1.0 C20 A:D7E1433 4.0 53.5 1.0 C24 A:D7E1433 4.0 51.5 1.0 CG A:TRP299 4.0 36.1 1.0 C7 A:D7E1433 4.0 69.2 1.0 CE1 A:PHE288 4.2 34.9 1.0 C8 A:D7E1433 4.2 67.8 1.0 CD1 A:TYR306 4.2 42.2 1.0 CD2 A:TRP299 4.3 36.9 1.0 C6 A:D7E1433 4.4 69.8 1.0 CZ A:TYR306 4.4 46.9 1.0 SG A:CYS301 4.4 34.6 1.0 CE3 A:TRP299 4.4 38.8 1.0 CD1 A:PHE288 4.4 32.2 1.0 C19 A:D7E1433 4.5 54.7 1.0 CZ A:PHE288 4.5 33.5 1.0 C9 A:D7E1433 4.6 66.0 1.0 F28 A:D7E1433 4.6 75.1 1.0 CE1 A:TYR306 4.7 42.6 1.0 CD1 A:TRP299 4.8 38.8 1.0 C5 A:D7E1433 4.8 67.2 1.0 F29 A:D7E1433 4.9 75.8 1.0 C4 A:D7E1433 4.9 65.8 1.0 C26 A:D7E1433 4.9 73.6 1.0 CG A:PHE288 5.0 30.1 1.0

Chlorine binding site 2 out of 2 in the Structure of Pregnane X Receptor in Complex with A Sphingosine 1- Phosphate Receptor 1 Antagonist


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Pregnane X Receptor in Complex with A Sphingosine 1- Phosphate Receptor 1 Antagonist within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1432 b:60.4 occ:1.00 CL25 B:D7E1432 0.0 60.4 1.0 C22 B:D7E1432 1.7 60.8 1.0 C23 B:D7E1432 2.7 61.7 1.0 C21 B:D7E1432 2.7 59.8 1.0 CD2 B:TYR306 3.1 38.1 1.0 CG B:TYR306 3.4 36.3 1.0 CE2 B:TYR306 3.5 39.1 1.0 C8 B:D7E1432 3.8 71.4 1.0 CB B:TYR306 3.9 36.5 1.0 C7 B:D7E1432 3.9 71.3 1.0 C24 B:D7E1432 4.0 61.5 1.0 CB B:TRP299 4.0 28.6 1.0 C20 B:D7E1432 4.0 61.1 1.0 CE1 B:PHE288 4.1 32.8 1.0 CD1 B:TYR306 4.2 36.0 1.0 CG B:TRP299 4.2 30.0 1.0 CZ B:TYR306 4.2 44.0 1.0 CZ B:PHE288 4.4 30.9 1.0 C9 B:D7E1432 4.4 73.5 1.0 SG B:CYS301 4.4 33.5 1.0 CD2 B:TRP299 4.5 30.1 1.0 C19 B:D7E1432 4.5 62.9 1.0 CE1 B:TYR306 4.5 36.6 1.0 CD1 B:PHE288 4.5 30.6 1.0 CE3 B:TRP299 4.6 31.0 1.0 C6 B:D7E1432 4.7 72.6 1.0 F28 B:D7E1432 4.8 71.9 1.0 CE2 B:PHE288 4.9 33.8 1.0 CD1 B:TRP299 5.0 32.8 1.0

E.J.Hennessy, V.B.Oza, A.Adam, K.Byth, L.Castriotta, G.Grewal, G.Hamilton, V.M.Kamhi, P.Lewis, D.Li, P.D.Lyne, L.Oster, M.T.Rooney, J.C.Saeh, L.Sha, Q.Su, S.Wen, Y.Xue, B.Yang. Identification and Optimization of Benzimidazole Sulfonamides As Orally Bioavailable Sphingosine 1-Phosphate Receptor 1 Antagonists with in Vivo Activity. J.Med.Chem. V. 58 7057 2015.
ISSN: ISSN 0022-2623
PubMed: 26291341
DOI: 10.1021/ACS.JMEDCHEM.5B01078