Chlorine in PDB 4bcr: Structure of Pparalpha in Complex with WY14643

All present enzymatic activity of Structure of Pparalpha in Complex with WY14643:
2.3.1.48;

The structure of Structure of Pparalpha in Complex with WY14643, PDB code: 4bcr was solved by A.Bernardes, J.R.C.Muniz, I.Polikarpov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.479 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.061, 62.359, 180.048, 90.00, 90.00, 90.00
R / Rfree (%)	17.31 / 21.57

The binding sites of Chlorine atom in the Structure of Pparalpha in Complex with WY14643 (pdb code 4bcr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of Pparalpha in Complex with WY14643, PDB code: 4bcr:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of Pparalpha in Complex with WY14643


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Pparalpha in Complex with WY14643 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1468 b:0.8 occ:0.48 CL6 A:WY11468 0.0 0.8 0.5 C6 A:WY11468 1.7 40.0 1.0 N1 A:WY11468 2.7 44.7 1.0 C5 A:WY11468 2.7 38.4 1.0 SD A:MET355 3.2 44.2 1.0 CD A:LYS358 3.3 34.6 1.0 CG A:LYS358 3.3 34.4 1.0 CE A:MET355 3.4 43.8 1.0 CE A:LYS358 3.6 35.4 1.0 CE1 A:PHE318 3.7 38.4 1.0 CD2 A:LEU321 3.9 38.0 1.0 C2 A:WY11468 3.9 49.3 1.0 O A:ILE354 4.0 41.0 1.0 C4 A:WY11468 4.0 38.5 1.0 CB A:LYS358 4.1 34.3 1.0 CZ A:PHE318 4.2 39.5 1.0 CG2 A:ILE354 4.3 40.1 1.0 CD1 A:PHE318 4.3 38.4 1.0 NZ A:LYS358 4.3 35.8 1.0 N3 A:WY11468 4.5 48.0 1.0 CG A:MET355 4.6 43.5 1.0 CA A:MET355 4.6 43.8 1.0 C A:ILE354 4.7 40.3 1.0 CE1 A:HIS440 4.7 43.6 1.0 ND1 A:HIS440 4.9 44.3 1.0

Chlorine binding site 2 out of 4 in the Structure of Pparalpha in Complex with WY14643


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Pparalpha in Complex with WY14643 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1469 b:0.3 occ:0.41 CL6 A:WY11469 0.0 0.3 0.4 C6 A:WY11469 1.8 50.6 1.0 N1 A:WY11469 2.7 52.7 1.0 C5 A:WY11469 2.7 45.3 1.0 SG A:CYS278 3.5 45.3 1.0 CA A:CYS275 3.5 51.3 1.0 O A:HIS274 3.6 37.4 1.0 N A:CYS275 3.9 50.9 1.0 C2 A:WY11469 4.0 51.2 1.0 C A:HIS274 4.0 37.0 1.0 C4 A:WY11469 4.0 44.4 1.0 CB A:CYS275 4.1 51.5 1.0 CB A:CYS278 4.2 43.8 1.0 O A:HOH2012 4.2 47.5 1.0 CD1 A:LEU258 4.4 52.1 1.0 N3 A:WY11469 4.5 51.1 1.0 C A:CYS275 4.7 50.2 1.0 O A:CYS275 4.8 50.7 1.0 CB A:HIS274 4.9 37.8 1.0 SG A:CYS275 5.0 52.6 1.0

Chlorine binding site 3 out of 4 in the Structure of Pparalpha in Complex with WY14643


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Pparalpha in Complex with WY14643 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1468 b:55.8 occ:0.34 CL6 B:WY11468 0.0 55.8 0.3 C6 B:WY11468 1.7 34.3 1.0 N1 B:WY11468 2.7 34.6 1.0 C5 B:WY11468 2.7 32.6 1.0 SD B:MET355 3.1 47.1 1.0 CG B:LYS358 3.2 34.6 1.0 CD B:LYS358 3.4 35.3 1.0 CE1 B:PHE318 3.7 26.7 1.0 CE B:LYS358 3.8 36.1 1.0 CD2 B:LEU321 3.8 26.8 1.0 CB B:LYS358 3.9 34.5 1.0 C2 B:WY11468 3.9 36.9 1.0 C4 B:WY11468 4.0 32.8 1.0 CE B:MET355 4.1 47.5 1.0 CD1 B:PHE318 4.3 26.0 1.0 CZ B:PHE318 4.3 27.2 1.0 N3 B:WY11468 4.4 36.1 1.0 CG B:MET355 4.5 46.1 1.0 CE1 B:HIS440 4.7 48.7 1.0 NZ B:LYS358 4.7 37.5 1.0 CA B:MET355 4.7 46.5 1.0 CG2 B:ILE354 4.8 55.8 1.0 O B:ILE354 4.8 52.2 1.0 ND1 B:HIS440 5.0 47.2 1.0

Chlorine binding site 4 out of 4 in the Structure of Pparalpha in Complex with WY14643


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Pparalpha in Complex with WY14643 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1470 b:0.3 occ:1.00 CL6 B:WY11470 0.0 0.3 1.0 C6 B:WY11470 1.8 63.5 1.0 N1 B:WY11470 2.7 62.6 1.0 C5 B:WY11470 2.7 63.7 1.0 CA B:CYS275 3.4 50.4 1.0 O B:HIS274 3.4 51.8 1.0 SG B:CYS278 3.6 52.9 1.0 N B:CYS275 3.7 53.3 1.0 C B:HIS274 3.7 52.5 1.0 C2 B:WY11470 4.0 62.0 1.0 C4 B:WY11470 4.0 62.4 1.0 CB B:CYS278 4.2 48.8 1.0 CB B:CYS275 4.2 49.7 1.0 N3 B:WY11470 4.5 62.2 1.0 C B:CYS275 4.5 48.9 1.0 O B:CYS275 4.7 47.5 1.0 CB B:HIS274 4.7 57.9 1.0 CA B:HIS274 4.8 56.1 1.0

A.Bernardes, P.C.T Souza, J.R.C.Muniz, C.G.Ricci, S.D.Ayers, N.M.Parekh, A.S.Godoy, D.B.B.Trivella, P.Reinach, P.Webb, M.S.Skaf, I.Polikarpov. Molecular Mechanism of Peroxisome Proliferator-Activated Receptor Alpha Activation By WY14643: A New Mode of Ligand Recognition and Receptor Stabilization J.Mol.Biol. V. 425 2878 2013.
ISSN: ISSN 0022-2836
PubMed: 23707408
DOI: 10.1016/J.JMB.2013.05.010