Chlorine in PDB 6l37: X-Ray Structure of Human Pparalpha Ligand Binding Domain-GW9662- Ciprofibrate Co-Crystals Obtained By Delipidation and Co- Crystallization

The structure of X-Ray Structure of Human Pparalpha Ligand Binding Domain-GW9662- Ciprofibrate Co-Crystals Obtained By Delipidation and Co- Crystallization, PDB code: 6l37 was solved by S.Kamata, K.Saito, A.Honda, R.Ishikawa, T.Oyama, I.Ishii, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.48 / 2.91
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	61.006, 103.258, 61.133, 90.00, 100.63, 90.00
R / Rfree (%)	18.9 / 24.8

The binding sites of Chlorine atom in the X-Ray Structure of Human Pparalpha Ligand Binding Domain-GW9662- Ciprofibrate Co-Crystals Obtained By Delipidation and Co- Crystallization (pdb code 6l37). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the X-Ray Structure of Human Pparalpha Ligand Binding Domain-GW9662- Ciprofibrate Co-Crystals Obtained By Delipidation and Co- Crystallization, PDB code: 6l37:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the X-Ray Structure of Human Pparalpha Ligand Binding Domain-GW9662- Ciprofibrate Co-Crystals Obtained By Delipidation and Co- Crystallization


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Structure of Human Pparalpha Ligand Binding Domain-GW9662- Ciprofibrate Co-Crystals Obtained By Delipidation and Co- Crystallization within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl504 b:0.9 occ:1.00 CL1 A:C5F504 0.0 0.9 1.0 C07 A:C5F504 1.8 0.5 1.0 H16 A:C5F504 2.7 0.3 1.0 C08 A:C5F504 2.8 0.6 1.0 C06 A:C5F504 2.8 0.3 1.0 H82 A:C5F504 2.8 0.3 1.0 CL2 A:C5F504 3.1 0.3 1.0 O A:ALA454 3.2 0.9 1.0 N A:LEU456 3.5 0.1 1.0 CA A:LEU456 3.6 97.3 1.0 H81 A:C5F504 3.6 0.3 1.0 CB A:LEU456 3.7 0.8 1.0 C A:ALA454 3.8 0.1 1.0 C A:ALA455 3.9 0.4 1.0 CB A:ALA454 4.0 0.3 1.0 C09 A:C5F504 4.2 0.5 1.0 O A:ALA455 4.3 0.9 1.0 H11 A:C5F504 4.4 0.9 1.0 OE1 A:GLN277 4.4 0.6 1.0 N A:ALA455 4.4 0.8 1.0 CD1 A:LEU456 4.5 0.0 1.0 CA A:ALA454 4.5 0.2 1.0 CA A:ALA455 4.6 0.5 1.0 CG A:LEU456 4.7 0.4 1.0 C11 A:C5F504 4.8 0.6 1.0 CA A:LYS448 5.0 0.9 1.0

Chlorine binding site 2 out of 4 in the X-Ray Structure of Human Pparalpha Ligand Binding Domain-GW9662- Ciprofibrate Co-Crystals Obtained By Delipidation and Co- Crystallization


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Structure of Human Pparalpha Ligand Binding Domain-GW9662- Ciprofibrate Co-Crystals Obtained By Delipidation and Co- Crystallization within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl504 b:0.3 occ:1.00 CL2 A:C5F504 0.0 0.3 1.0 C07 A:C5F504 1.8 0.5 1.0 C08 A:C5F504 2.8 0.6 1.0 C06 A:C5F504 2.8 0.3 1.0 H81 A:C5F504 2.8 0.3 1.0 CL1 A:C5F504 3.1 0.9 1.0 C09 A:C5F504 3.3 0.5 1.0 CG2 A:ILE447 3.5 1.0 1.0 H16 A:C5F504 3.6 0.3 1.0 H82 A:C5F504 3.6 0.3 1.0 H10 A:C5F504 3.7 0.1 1.0 CB A:ILE447 3.8 0.9 1.0 C10 A:C5F504 3.8 0.5 1.0 C11 A:C5F504 4.2 0.6 1.0 CD1 A:ILE447 4.3 0.8 1.0 H11 A:C5F504 4.4 0.9 1.0 CG1 A:VAL444 4.5 92.5 1.0 CG1 A:ILE447 4.6 0.1 1.0 O A:VAL444 4.7 0.9 1.0 CA A:VAL444 4.8 94.3 1.0 C A:ILE447 4.8 0.4 1.0 CA A:ILE447 4.9 0.6 1.0 CB A:ALA454 4.9 0.3 1.0 O A:ILE447 5.0 0.3 1.0 C12 A:C5F504 5.0 0.1 1.0

Chlorine binding site 3 out of 4 in the X-Ray Structure of Human Pparalpha Ligand Binding Domain-GW9662- Ciprofibrate Co-Crystals Obtained By Delipidation and Co- Crystallization


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of X-Ray Structure of Human Pparalpha Ligand Binding Domain-GW9662- Ciprofibrate Co-Crystals Obtained By Delipidation and Co- Crystallization within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl504 b:0.9 occ:1.00 CL1 B:C5F504 0.0 0.9 1.0 C07 B:C5F504 1.8 0.5 1.0 C08 B:C5F504 2.8 0.4 1.0 C06 B:C5F504 2.8 0.2 1.0 H82 B:C5F504 2.8 0.4 1.0 CL2 B:C5F504 3.1 0.6 1.0 CG2 B:ILE447 3.2 80.6 1.0 C09 B:C5F504 3.3 94.2 1.0 CB B:ILE447 3.5 78.0 1.0 H16 B:C5F504 3.6 0.3 1.0 H81 B:C5F504 3.6 0.4 1.0 H11 B:C5F504 3.6 0.2 1.0 C11 B:C5F504 3.7 92.0 1.0 CD1 B:ILE447 4.2 71.6 1.0 C10 B:C5F504 4.3 86.7 1.0 CG1 B:ILE447 4.4 73.8 1.0 O B:VAL444 4.5 83.5 1.0 H10 B:C5F504 4.5 0.8 1.0 C B:ILE447 4.5 89.1 1.0 CA B:ILE447 4.6 95.2 1.0 N B:LYS448 4.7 78.9 1.0 O B:ILE447 4.8 91.8 1.0 CG1 B:VAL444 4.8 73.2 1.0 CB B:ALA454 4.9 96.6 1.0 CA B:VAL444 4.9 79.4 1.0 C13 B:C5F504 4.9 95.2 1.0 CE1 B:PHE351 5.0 85.6 1.0

Chlorine binding site 4 out of 4 in the X-Ray Structure of Human Pparalpha Ligand Binding Domain-GW9662- Ciprofibrate Co-Crystals Obtained By Delipidation and Co- Crystallization


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of X-Ray Structure of Human Pparalpha Ligand Binding Domain-GW9662- Ciprofibrate Co-Crystals Obtained By Delipidation and Co- Crystallization within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl504 b:0.6 occ:1.00 CL2 B:C5F504 0.0 0.6 1.0 C07 B:C5F504 1.8 0.5 1.0 H16 B:C5F504 2.7 0.3 1.0 C06 B:C5F504 2.8 0.2 1.0 C08 B:C5F504 2.8 0.4 1.0 H81 B:C5F504 2.8 0.4 1.0 CL1 B:C5F504 3.1 0.9 1.0 O B:ALA455 3.3 98.2 1.0 C B:ALA455 3.5 95.7 1.0 H82 B:C5F504 3.6 0.4 1.0 N B:LEU456 3.8 96.3 1.0 N B:ALA455 4.0 90.2 1.0 C B:ALA454 4.0 0.5 1.0 CA B:LEU456 4.0 82.8 1.0 CB B:ALA454 4.1 96.6 1.0 CB B:LEU456 4.1 86.1 1.0 O B:ALA454 4.1 0.4 1.0 CA B:ALA455 4.1 83.8 1.0 C09 B:C5F504 4.2 94.2 1.0 CB B:LYS448 4.3 76.6 1.0 H10 B:C5F504 4.5 0.8 1.0 CA B:LYS448 4.5 82.8 1.0 CD1 B:LEU456 4.6 97.7 1.0 CG B:LYS448 4.6 95.1 1.0 CA B:ALA454 4.7 97.7 1.0 NE2 B:GLN277 4.7 99.8 1.0 C10 B:C5F504 4.8 86.7 1.0 N B:LYS448 4.8 78.9 1.0 CG B:LEU456 5.0 80.8 1.0 CD B:LYS448 5.0 94.5 1.0

S.Kamata, T.Oyama, K.Saito, A.Honda, Y.Yamamoto, K.Suda, R.Ishikawa, T.Itoh, Y.Watanabe, T.Shibata, K.Uchida, M.Suematsu, I.Ishii. Ppar Alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates. Iscience V. 23 01727 2020.
ISSN: ESSN 2589-0042
PubMed: 33205029
DOI: 10.1016/J.ISCI.2020.101727