Chlorine in PDB 4ny9: Crystal Structure of the Human Pxr-Lbd in Complex with N-{(2R)-1- [(4S)-4-(4-Chlorophenyl)-4-Hydroxy-3,3-Dimethylpiperidin-1-Yl]-3- Methyl-1-Oxobutan-2-Yl}-3-Hydroxy-3-Methylbutanamide

The structure of Crystal Structure of the Human Pxr-Lbd in Complex with N-{(2R)-1- [(4S)-4-(4-Chlorophenyl)-4-Hydroxy-3,3-Dimethylpiperidin-1-Yl]-3- Methyl-1-Oxobutan-2-Yl}-3-Hydroxy-3-Methylbutanamide, PDB code: 4ny9 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)	45.88 / 2.80
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	91.760, 91.760, 85.651, 90.00, 90.00, 90.00
R / Rfree (%)	22.8 / 29.8

The binding sites of Chlorine atom in the Crystal Structure of the Human Pxr-Lbd in Complex with N-{(2R)-1- [(4S)-4-(4-Chlorophenyl)-4-Hydroxy-3,3-Dimethylpiperidin-1-Yl]-3- Methyl-1-Oxobutan-2-Yl}-3-Hydroxy-3-Methylbutanamide (pdb code 4ny9). 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 Crystal Structure of the Human Pxr-Lbd in Complex with N-{(2R)-1- [(4S)-4-(4-Chlorophenyl)-4-Hydroxy-3,3-Dimethylpiperidin-1-Yl]-3- Methyl-1-Oxobutan-2-Yl}-3-Hydroxy-3-Methylbutanamide, PDB code: 4ny9:

Chlorine binding site 1 out of 1 in the Crystal Structure of the Human Pxr-Lbd in Complex with N-{(2R)-1- [(4S)-4-(4-Chlorophenyl)-4-Hydroxy-3,3-Dimethylpiperidin-1-Yl]-3- Methyl-1-Oxobutan-2-Yl}-3-Hydroxy-3-Methylbutanamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Human Pxr-Lbd in Complex with N-{(2R)-1- [(4S)-4-(4-Chlorophenyl)-4-Hydroxy-3,3-Dimethylpiperidin-1-Yl]-3- Methyl-1-Oxobutan-2-Yl}-3-Hydroxy-3-Methylbutanamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:84.3 occ:1.00 CL A:2Q4501 0.0 84.3 1.0 C6 A:2Q4501 1.8 82.1 1.0 C3 A:2Q4501 2.8 81.8 1.0 C4 A:2Q4501 2.8 82.2 1.0 CB A:ALA244 3.5 49.6 1.0 CE A:MET425 3.8 60.0 1.0 O A:LEU240 3.8 53.0 1.0 CA A:ALA244 3.9 49.9 1.0 N A:ALA244 3.9 50.3 1.0 CB A:PHE420 4.0 65.4 1.0 C1 A:2Q4501 4.0 81.7 1.0 C2 A:2Q4501 4.1 81.8 1.0 CB A:LEU240 4.3 54.1 1.0 SD A:MET425 4.5 59.8 1.0 C5 A:2Q4501 4.6 81.4 1.0 C A:LEU240 4.6 53.2 1.0 CD1 A:LEU240 4.7 54.3 1.0 C A:MET243 4.8 50.8 1.0 CA A:LEU240 4.8 54.2 1.0 C A:PHE420 4.8 63.7 1.0 N A:ALA421 4.9 62.1 1.0 CG A:LEU240 4.9 55.1 1.0 CG A:PHE420 4.9 65.2 1.0 O A:PHE420 5.0 63.4 1.0 CB A:MET243 5.0 50.8 1.0

J.Santella, J.V.Duncia, D.Gardner, H.Wu, M.T.Dhar, C.L.Cavallaro, A.J.Tebben, P.H.Carter, J.C.Barrish, M.Yarde, S.Briceno, M.E.Cvijic, R.Grafstrom, R.Liu, S.Patel, A.Watson, G.Yang, A.Rose, R.Vickery, J.Caceres Cortes, C.Caporuscio, D.Camac, J.Khan, Y.An, W.Foster, P.Davies, J.Hynes. The Discovery of CCR1 Antagonist, Bms-817399, For the Treatment of Rheumatoid Arthritis. J.Med.Chem. 2014.
ISSN: ISSN 0022-2623
PubMed: 25101488
DOI: 10.1021/JM5003167