Chlorine in PDB 3kdu: Crystal Structure of Peroxisome Proliferator-Activatedeceptor Alpha (Pparalpha) Complex with N-3-((2-(4-Chlorophenyl)-5-Methyl-1,3- Oxazol-4-Yl)Methoxy)Benzyl)-N-((4-Methylphenoxy)Carbonyl)Glycine

The structure of Crystal Structure of Peroxisome Proliferator-Activatedeceptor Alpha (Pparalpha) Complex with N-3-((2-(4-Chlorophenyl)-5-Methyl-1,3- Oxazol-4-Yl)Methoxy)Benzyl)-N-((4-Methylphenoxy)Carbonyl)Glycine, PDB code: 3kdu was solved by J.K.Muckelbauer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.22 / 2.07
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	63.930, 63.930, 126.771, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 23.9

The binding sites of Chlorine atom in the Crystal Structure of Peroxisome Proliferator-Activatedeceptor Alpha (Pparalpha) Complex with N-3-((2-(4-Chlorophenyl)-5-Methyl-1,3- Oxazol-4-Yl)Methoxy)Benzyl)-N-((4-Methylphenoxy)Carbonyl)Glycine (pdb code 3kdu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Peroxisome Proliferator-Activatedeceptor Alpha (Pparalpha) Complex with N-3-((2-(4-Chlorophenyl)-5-Methyl-1,3- Oxazol-4-Yl)Methoxy)Benzyl)-N-((4-Methylphenoxy)Carbonyl)Glycine, PDB code: 3kdu:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Peroxisome Proliferator-Activatedeceptor Alpha (Pparalpha) Complex with N-3-((2-(4-Chlorophenyl)-5-Methyl-1,3- Oxazol-4-Yl)Methoxy)Benzyl)-N-((4-Methylphenoxy)Carbonyl)Glycine


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 Peroxisome Proliferator-Activatedeceptor Alpha (Pparalpha) Complex with N-3-((2-(4-Chlorophenyl)-5-Methyl-1,3- Oxazol-4-Yl)Methoxy)Benzyl)-N-((4-Methylphenoxy)Carbonyl)Glycine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:28.6 occ:1.00 CL32 A:NKS501 0.0 28.6 1.0 C29 A:NKS501 1.7 25.7 1.0 C30 A:NKS501 2.7 25.5 1.0 C28 A:NKS501 2.7 25.8 1.0 CB A:ALA250 3.8 25.2 1.0 CG A:GLU251 3.8 28.4 1.0 N A:GLU251 3.9 26.8 1.0 C31 A:NKS501 4.0 25.2 1.0 CD1 A:LEU247 4.0 20.0 1.0 C27 A:NKS501 4.0 25.2 1.0 C A:ALA250 4.0 25.9 1.0 CD1 A:ILE241 4.1 16.5 1.0 CG2 A:VAL255 4.1 33.9 1.0 CA A:GLU251 4.2 27.8 1.0 O A:LEU247 4.3 20.8 1.0 O A:ALA250 4.3 25.6 1.0 C26 A:NKS501 4.5 23.8 1.0 CA A:ALA250 4.6 25.5 1.0 CB A:GLU251 4.6 27.8 1.0 SG A:CYS275 4.6 23.3 1.0 CD A:GLU251 5.0 29.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Peroxisome Proliferator-Activatedeceptor Alpha (Pparalpha) Complex with N-3-((2-(4-Chlorophenyl)-5-Methyl-1,3- Oxazol-4-Yl)Methoxy)Benzyl)-N-((4-Methylphenoxy)Carbonyl)Glycine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Peroxisome Proliferator-Activatedeceptor Alpha (Pparalpha) Complex with N-3-((2-(4-Chlorophenyl)-5-Methyl-1,3- Oxazol-4-Yl)Methoxy)Benzyl)-N-((4-Methylphenoxy)Carbonyl)Glycine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:24.7 occ:1.00 CL32 B:NKS501 0.0 24.7 1.0 C29 B:NKS501 1.7 22.9 1.0 C30 B:NKS501 2.7 22.1 1.0 C28 B:NKS501 2.7 22.4 1.0 CG1 B:VAL255 3.7 35.4 1.0 CG B:GLU251 3.8 28.7 1.0 N B:GLU251 3.9 25.9 1.0 CB B:ALA250 3.9 23.9 1.0 O B:HOH476 3.9 23.6 1.0 C B:ALA250 3.9 24.7 1.0 C31 B:NKS501 4.0 22.8 1.0 C27 B:NKS501 4.0 22.1 1.0 O B:ALA250 4.1 24.7 1.0 CA B:GLU251 4.1 27.6 1.0 CD1 B:ILE241 4.2 15.4 1.0 CD1 B:LEU247 4.3 17.8 1.0 C26 B:NKS501 4.5 20.4 1.0 SG B:CYS275 4.5 18.8 1.0 CB B:GLU251 4.6 27.5 1.0 O B:LEU247 4.6 19.0 1.0 CA B:ALA250 4.6 24.1 1.0 CD B:GLU251 4.9 29.7 1.0

J.Li, L.J.Kennedy, Y.Shi, S.Tao, X.Y.Ye, S.Y.Chen, Y.Wang, A.S.Hernandez, W.Wang, P.V.Devasthale, S.Chen, Z.Lai, H.Zhang, S.Wu, R.A.Smirk, S.A.Bolton, D.E.Ryono, H.Zhang, N.K.Lim, B.C.Chen, K.T.Locke, K.M.O'malley, L.Zhang, R.A.Srivastava, B.Miao, D.S.Meyers, H.Monshizadegan, D.Search, D.Grimm, R.Zhang, T.Harrity, L.K.Kunselman, M.Cap, P.Kadiyala, V.Hosagrahara, L.Zhang, C.Xu, Y.X.Li, J.K.Muckelbauer, C.Chang, Y.An, S.R.Krystek, M.A.Blanar, R.Zahler, R.Mukherjee, P.T.Cheng, J.A.Tino. Discovery of An Oxybenzylglycine Based Peroxisome Proliferator Activated Receptor Alpha Selective Agonist 2-((3-((2-(4-Chlorophenyl)-5-Methyloxazol-4-Yl)Methoxy) Benzyl)(Methoxycarbonyl)Amino)Acetic Acid (Bms-687453). J.Med.Chem. V. 53 2854 2010.
ISSN: ISSN 0022-2623
PubMed: 20218621
DOI: 10.1021/JM9016812