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Chlorine in PDB 3kdt: 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-(Methoxycarbonyl)Glycine

Protein crystallography data

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-(Methoxycarbonyl)Glycine, PDB code: 3kdt 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) 50.00 / 2.70
Space group P 41
Cell size a, b, c (Å), α, β, γ (°) 64.754, 64.754, 123.664, 90.00, 90.00, 90.00
R / Rfree (%) 25.3 / 31.6

Chlorine Binding Sites:

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-(Methoxycarbonyl)Glycine (pdb code 3kdt). 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-(Methoxycarbonyl)Glycine, PDB code: 3kdt:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 3kdt

Go back to Chlorine Binding Sites List in 3kdt
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-(Methoxycarbonyl)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-(Methoxycarbonyl)Glycine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:65.8
occ:1.00
CL13 A:7HA501 0.0 65.8 1.0
C10 A:7HA501 1.7 65.3 1.0
C11 A:7HA501 2.7 65.0 1.0
C9 A:7HA501 2.8 64.5 1.0
C12 A:7HA501 4.0 64.8 1.0
CG1 A:VAL255 4.0 94.1 1.0
CB A:ALA250 4.0 93.6 1.0
C8 A:7HA501 4.0 64.4 1.0
N A:GLU251 4.1 93.4 1.0
CG A:GLU251 4.2 93.0 1.0
C A:ALA250 4.2 93.5 1.0
O A:ALA250 4.3 93.5 1.0
CA A:GLU251 4.4 93.3 1.0
SG A:CYS275 4.4 57.7 1.0
C7 A:7HA501 4.5 63.6 1.0
CD1 A:ILE241 4.5 82.7 1.0
CB A:LEU254 4.7 94.2 1.0
CG2 A:VAL255 4.8 94.0 1.0
CA A:ALA250 4.8 93.6 1.0
O A:LEU247 4.8 91.1 1.0
CB A:GLU251 4.9 93.2 1.0
CB A:VAL255 5.0 94.1 1.0

Chlorine binding site 2 out of 2 in 3kdt

Go back to Chlorine Binding Sites List in 3kdt
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-(Methoxycarbonyl)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-(Methoxycarbonyl)Glycine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:69.0
occ:1.00
CL13 B:7HA501 0.0 69.0 1.0
C10 B:7HA501 1.7 67.9 1.0
C11 B:7HA501 2.7 68.0 1.0
C9 B:7HA501 2.7 67.5 1.0
C12 B:7HA501 4.0 68.2 1.0
C8 B:7HA501 4.0 67.8 1.0
CG1 B:VAL255 4.1 98.9 1.0
CG B:GLU251 4.1 98.6 1.0
SG B:CYS275 4.3 53.0 1.0
CB B:ALA250 4.4 97.7 1.0
N B:GLU251 4.4 98.2 1.0
CD1 B:ILE241 4.4 85.3 1.0
C7 B:7HA501 4.5 66.9 1.0
CA B:GLU251 4.6 98.5 1.0
CB B:LEU254 4.8 99.6 1.0
C B:ALA250 4.9 98.0 1.0
CD1 B:LEU254 4.9 0.0 1.0
CB B:GLU251 5.0 98.5 1.0

Reference:

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
Page generated: Sat Dec 12 09:50:54 2020

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