Chlorine in PDB 1gwx: Molecular Recognition of Fatty Acids By Peroxisome Proliferator-Activated Receptors

The structure of Molecular Recognition of Fatty Acids By Peroxisome Proliferator-Activated Receptors, PDB code: 1gwx was solved by H.E.Xu, M.H.Lambert, V.G.Montana, D.J.Park, S.Blanchard, P.Brown, D.Sternbach, J.Lehmann, G.W.Bruce, T.M.Willson, S.A.Kliewer, M.V.Milburn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 2.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	39.250, 94.900, 96.200, 90.00, 98.00, 90.00
R / Rfree (%)	24.6 / 30.3

The structure of Molecular Recognition of Fatty Acids By Peroxisome Proliferator-Activated Receptors also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Molecular Recognition of Fatty Acids By Peroxisome Proliferator-Activated Receptors (pdb code 1gwx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Molecular Recognition of Fatty Acids By Peroxisome Proliferator-Activated Receptors, PDB code: 1gwx:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Molecular Recognition of Fatty Acids By Peroxisome Proliferator-Activated Receptors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Molecular Recognition of Fatty Acids By Peroxisome Proliferator-Activated Receptors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:36.0 occ:1.00 CL3F A:4331 0.0 36.0 1.0 C3F A:4331 1.7 31.6 1.0 C3G A:4331 2.6 24.1 1.0 C3D A:4331 2.8 33.6 1.0 CG1 A:VAL348 3.1 41.2 1.0 CL3D A:4331 3.3 19.4 1.0 CD2 A:LEU353 3.3 35.2 1.0 CG1 A:VAL281 3.6 41.9 1.0 CG2 A:VAL281 3.6 44.5 1.0 C3E A:4331 3.9 33.2 1.0 CB A:VAL348 3.9 39.5 1.0 CG2 A:VAL348 3.9 44.2 1.0 CE2 A:PHE352 4.1 41.3 1.0 C3B A:4331 4.1 37.9 1.0 CB A:VAL281 4.2 42.5 1.0 CD2 A:PHE352 4.3 43.4 1.0 CG A:LEU353 4.4 32.2 1.0 C3C A:4331 4.5 36.2 1.0 CD1 A:LEU353 4.9 30.9 1.0 CA A:VAL281 4.9 42.7 1.0

Chlorine binding site 2 out of 6 in the Molecular Recognition of Fatty Acids By Peroxisome Proliferator-Activated Receptors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Molecular Recognition of Fatty Acids By Peroxisome Proliferator-Activated Receptors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:19.4 occ:1.00 CL3D A:4331 0.0 19.4 1.0 C3D A:4331 1.7 33.6 1.0 C3F A:4331 2.7 31.6 1.0 C3B A:4331 2.8 37.9 1.0 N3A A:4331 3.1 36.5 1.0 CL3F A:4331 3.3 36.0 1.0 SG A:CYS285 3.4 49.2 1.0 CD1 A:ILE364 3.4 39.1 1.0 CD2 A:LEU353 3.5 35.2 1.0 CD1 A:LEU353 3.7 30.9 1.0 CG1 A:VAL281 4.0 41.9 1.0 C3C A:4331 4.0 36.2 1.0 C3G A:4331 4.0 24.1 1.0 CD2 A:LEU339 4.2 46.3 1.0 C2A A:4331 4.2 38.9 1.0 CG A:LEU353 4.3 32.2 1.0 C1N A:4331 4.4 36.5 1.0 C3E A:4331 4.5 33.2 1.0 C1M A:4331 4.6 32.4 1.0 CG1 A:ILE364 4.8 46.9 1.0 N2B A:4331 4.9 35.2 1.0

Chlorine binding site 3 out of 6 in the Molecular Recognition of Fatty Acids By Peroxisome Proliferator-Activated Receptors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Molecular Recognition of Fatty Acids By Peroxisome Proliferator-Activated Receptors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:33.2 occ:1.00 CL2F A:4331 0.0 33.2 1.0 C2F A:4331 1.8 30.6 1.0 C2H A:4331 2.6 31.0 1.0 C2E A:4331 2.8 31.9 1.0 O A:ILE326 2.9 27.9 1.0 C2D A:4331 3.2 30.1 1.0 CG2 A:ILE326 3.4 31.2 1.0 CB A:LEU330 3.4 29.1 1.0 CG A:LEU330 3.6 26.4 1.0 C A:ILE326 3.8 30.6 1.0 CA A:LEU330 3.9 31.5 1.0 C2J A:4331 3.9 34.6 1.0 C2C A:4331 4.0 34.2 1.0 CD2 A:LEU330 4.0 32.7 1.0 C2G A:4331 4.0 34.5 1.0 N A:LEU330 4.0 31.3 1.0 CB A:ILE326 4.4 32.1 1.0 CA A:ILE326 4.4 29.2 1.0 C2I A:4331 4.5 34.7 1.0 N A:PHE327 4.8 31.5 1.0 C1L A:4331 4.9 33.8 1.0 CD1 A:PHE327 4.9 34.3 1.0 CG1 A:ILE326 4.9 29.3 1.0 CA A:PHE327 5.0 33.0 1.0

Chlorine binding site 4 out of 6 in the Molecular Recognition of Fatty Acids By Peroxisome Proliferator-Activated Receptors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Molecular Recognition of Fatty Acids By Peroxisome Proliferator-Activated Receptors within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2 b:54.4 occ:1.00 CL3F B:4332 0.0 54.4 1.0 C3F B:4332 1.8 50.9 1.0 C3G B:4332 2.6 43.9 1.0 C3D B:4332 2.9 50.0 1.0 CG1 B:VAL348 3.3 59.7 1.0 CG1 B:VAL281 3.3 38.4 1.0 CD2 B:LEU353 3.4 43.5 1.0 CL3D B:4332 3.5 46.0 1.0 CE2 B:PHE352 3.6 46.4 1.0 CG2 B:VAL348 3.7 62.4 1.0 CG2 B:VAL281 3.7 43.4 1.0 C3E B:4332 3.9 47.3 1.0 CB B:VAL348 4.0 63.0 1.0 CD2 B:PHE352 4.0 49.7 1.0 CB B:VAL281 4.1 43.7 1.0 CG B:LEU353 4.2 45.9 1.0 C3B B:4332 4.2 51.9 1.0 C3C B:4332 4.5 50.1 1.0 CZ B:PHE352 4.7 46.9 1.0 CD1 B:LEU353 4.7 43.8 1.0 CA B:VAL281 4.9 45.0 1.0

Chlorine binding site 5 out of 6 in the Molecular Recognition of Fatty Acids By Peroxisome Proliferator-Activated Receptors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Molecular Recognition of Fatty Acids By Peroxisome Proliferator-Activated Receptors within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2 b:46.0 occ:1.00 CL3D B:4332 0.0 46.0 1.0 C3D B:4332 1.7 50.0 1.0 C3B B:4332 2.7 51.9 1.0 C3F B:4332 2.8 50.9 1.0 N3A B:4332 3.0 51.8 1.0 CD2 B:LEU353 3.2 43.5 1.0 SG B:CYS285 3.4 49.0 1.0 CL3F B:4332 3.5 54.4 1.0 CD1 B:LEU353 3.8 43.8 1.0 CG1 B:VAL281 3.8 38.4 1.0 C3C B:4332 4.0 50.1 1.0 C3G B:4332 4.1 43.9 1.0 CG B:LEU353 4.1 45.9 1.0 C2A B:4332 4.1 53.6 1.0 C1N B:4332 4.2 52.8 1.0 C3E B:4332 4.5 47.3 1.0 C1M B:4332 4.6 48.9 1.0 N2B B:4332 4.7 54.4 1.0 CD2 B:LEU339 4.8 44.9 1.0 CG1 B:VAL348 4.8 59.7 1.0 CG2 B:ILE364 4.9 69.1 1.0

Chlorine binding site 6 out of 6 in the Molecular Recognition of Fatty Acids By Peroxisome Proliferator-Activated Receptors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Molecular Recognition of Fatty Acids By Peroxisome Proliferator-Activated Receptors within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2 b:39.5 occ:1.00 CL2F B:4332 0.0 39.5 1.0 C2F B:4332 1.8 41.4 1.0 C2H B:4332 2.7 39.4 1.0 C2E B:4332 2.8 41.6 1.0 C2D B:4332 3.1 43.0 1.0 CD1 B:LEU330 3.2 37.5 1.0 CD1 B:ILE326 3.3 57.5 1.0 CG1 B:ILE326 3.3 50.2 1.0 CB B:LEU330 3.3 38.4 1.0 CG B:LEU330 3.6 39.7 1.0 O B:ILE326 3.6 42.3 1.0 CD2 B:LEU330 3.7 35.8 1.0 CA B:LEU330 3.7 42.5 1.0 C2C B:4332 3.8 51.3 1.0 C2J B:4332 4.0 37.7 1.0 C2G B:4332 4.0 40.4 1.0 N B:LEU330 4.2 39.5 1.0 C B:ILE326 4.2 38.9 1.0 C1L B:4332 4.5 48.1 1.0 C2I B:4332 4.5 36.9 1.0 CB B:ILE326 4.7 44.5 1.0 CD1 B:PHE327 4.7 28.1 1.0 C1J B:4332 4.7 46.6 1.0 C1M B:4332 4.7 48.9 1.0 CA B:PHE327 4.8 35.6 1.0 N B:PHE327 4.8 35.6 1.0 CA B:ILE326 4.9 42.4 1.0 N2B B:4332 5.0 54.4 1.0

H.E.Xu, M.H.Lambert, V.G.Montana, D.J.Parks, S.G.Blanchard, P.J.Brown, D.D.Sternbach, J.M.Lehmann, G.B.Wisely, T.M.Willson, S.A.Kliewer, M.V.Milburn. Molecular Recognition of Fatty Acids By Peroxisome Proliferator-Activated Receptors. Mol.Cell V. 3 397 1999.
ISSN: ISSN 1097-2765
PubMed: 10198642
DOI: 10.1016/S1097-2765(00)80467-0