Chlorine in PDB 4xta: Mechanisms of Ppargamma Activation By Non-Steroidal Anti-Inflammatory Drugs

The structure of Mechanisms of Ppargamma Activation By Non-Steroidal Anti-Inflammatory Drugs, PDB code: 4xta was solved by A.C.Puhl, P.Webb, I.Polikarpov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.04 / 2.50
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	92.400, 62.120, 117.180, 90.00, 101.02, 90.00
R / Rfree (%)	21.2 / 27.4

The binding sites of Chlorine atom in the Mechanisms of Ppargamma Activation By Non-Steroidal Anti-Inflammatory Drugs (pdb code 4xta). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Mechanisms of Ppargamma Activation By Non-Steroidal Anti-Inflammatory Drugs, PDB code: 4xta:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Mechanisms of Ppargamma Activation By Non-Steroidal Anti-Inflammatory Drugs


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mechanisms of Ppargamma Activation By Non-Steroidal Anti-Inflammatory Drugs within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:0.7 occ:1.00 CL2 A:DIF501 0.0 0.7 1.0 C2 A:DIF501 1.7 0.3 1.0 C1 A:DIF501 2.7 0.7 1.0 C3 A:DIF501 2.7 0.2 1.0 N1 A:DIF501 3.0 0.9 1.0 C8 A:DIF501 3.9 1.0 1.0 O2 A:DIF501 3.9 78.2 1.0 C6 A:DIF501 4.0 0.6 1.0 C4 A:DIF501 4.0 0.9 1.0 O A:ARG288 4.1 95.1 1.0 OE2 A:GLU295 4.1 93.5 1.0 C9 A:DIF501 4.3 0.7 1.0 N A:ALA292 4.5 86.3 1.0 OE1 A:GLU295 4.5 96.7 1.0 C5 A:DIF501 4.5 0.8 1.0 CB A:ALA292 4.6 82.0 1.0 CA A:ALA292 4.6 82.8 1.0 CD A:GLU295 4.6 94.7 1.0 C14 A:DIF501 4.7 84.0 1.0 CB A:GLU291 4.8 87.4 1.0 C7 A:DIF501 4.9 99.6 1.0 C A:ARG288 5.0 92.2 1.0

Chlorine binding site 2 out of 4 in the Mechanisms of Ppargamma Activation By Non-Steroidal Anti-Inflammatory Drugs


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Mechanisms of Ppargamma Activation By Non-Steroidal Anti-Inflammatory Drugs within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:0.2 occ:1.00 CL4 A:DIF501 0.0 0.2 1.0 C4 A:DIF501 1.7 0.9 1.0 C5 A:DIF501 2.7 0.8 1.0 C3 A:DIF501 2.7 0.2 1.0 N1 A:DIF501 3.0 0.9 1.0 O A:ILE326 3.2 79.5 1.0 N A:LEU330 3.3 80.1 1.0 CA A:LEU330 3.4 77.0 1.0 C8 A:DIF501 3.4 1.0 1.0 CD1 A:LEU330 3.4 72.9 1.0 CB A:LEU330 3.7 74.8 1.0 C9 A:DIF501 3.7 0.7 1.0 C A:MET329 3.7 72.3 1.0 C6 A:DIF501 4.0 0.6 1.0 C2 A:DIF501 4.0 0.3 1.0 O A:MET329 4.0 68.4 1.0 CD1 A:LEU333 4.1 71.3 1.0 CG A:LEU330 4.1 82.2 1.0 C A:ILE326 4.1 83.5 1.0 C7 A:DIF501 4.2 99.6 1.0 CG2 A:ILE326 4.2 84.8 1.0 CB A:MET329 4.2 72.3 1.0 CA A:ILE326 4.5 84.2 1.0 C1 A:DIF501 4.5 0.7 1.0 CA A:MET329 4.5 71.0 1.0 C13 A:DIF501 4.7 85.6 1.0 C10 A:DIF501 4.7 0.8 1.0 O A:HOH604 4.8 61.5 1.0 C A:LEU330 4.8 76.6 1.0 CB A:ILE326 4.9 88.9 1.0 CD2 A:LEU330 4.9 92.3 1.0 CG A:LEU333 4.9 68.6 1.0

Chlorine binding site 3 out of 4 in the Mechanisms of Ppargamma Activation By Non-Steroidal Anti-Inflammatory Drugs


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Mechanisms of Ppargamma Activation By Non-Steroidal Anti-Inflammatory Drugs within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:0.2 occ:1.00 CL2 B:DIF501 0.0 0.2 1.0 C2 B:DIF501 1.7 63.4 1.0 C1 B:DIF501 2.7 64.1 1.0 C3 B:DIF501 2.7 66.5 1.0 N1 B:DIF501 3.1 72.1 1.0 C8 B:DIF501 3.3 79.7 1.0 C9 B:DIF501 3.4 82.6 1.0 SD B:MET364 3.4 0.7 1.0 CD1 B:LEU330 3.6 76.7 1.0 CD2 B:LEU330 3.7 78.7 1.0 C6 B:DIF501 4.0 66.6 1.0 C4 B:DIF501 4.0 65.4 1.0 CG B:LEU330 4.1 74.9 1.0 CE B:MET364 4.1 74.8 1.0 CG2 B:VAL339 4.2 60.6 1.0 C7 B:DIF501 4.3 82.0 1.0 C10 B:DIF501 4.4 76.9 1.0 CG1 B:VAL339 4.5 71.7 1.0 C5 B:DIF501 4.5 66.8 1.0 SG B:CYS285 4.5 0.0 1.0 CB B:VAL339 4.9 74.1 1.0

Chlorine binding site 4 out of 4 in the Mechanisms of Ppargamma Activation By Non-Steroidal Anti-Inflammatory Drugs


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Mechanisms of Ppargamma Activation By Non-Steroidal Anti-Inflammatory Drugs within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:93.9 occ:1.00 CL4 B:DIF501 0.0 93.9 1.0 C4 B:DIF501 1.7 65.4 1.0 C5 B:DIF501 2.7 66.8 1.0 C3 B:DIF501 2.7 66.5 1.0 N1 B:DIF501 3.0 72.1 1.0 O2 B:DIF501 3.0 78.9 1.0 O B:GLY284 3.7 99.7 1.0 C8 B:DIF501 3.9 79.7 1.0 C6 B:DIF501 4.0 66.6 1.0 C2 B:DIF501 4.0 63.4 1.0 C B:GLY284 4.0 96.4 1.0 CG B:ARG288 4.0 79.7 1.0 CG2 B:ILE341 4.1 68.4 1.0 CB B:ILE341 4.1 73.8 1.0 C14 B:DIF501 4.2 74.2 1.0 CB B:ARG288 4.2 77.0 1.0 N B:CYS285 4.5 89.9 1.0 C9 B:DIF501 4.5 82.6 1.0 C1 B:DIF501 4.5 64.1 1.0 CA B:GLY284 4.7 0.3 1.0 CD1 B:ILE341 4.7 83.9 1.0 CA B:CYS285 4.7 90.2 1.0 C7 B:DIF501 4.8 82.0 1.0 C13 B:DIF501 5.0 78.0 1.0 CG1 B:ILE341 5.0 75.2 1.0

A.C.Puhl, F.A.Milton, A.Cvoro, D.H.Sieglaff, J.C.Campos, A.Bernardes, C.S.Filgueira, J.L.Lindemann, T.Deng, F.A.Neves, I.Polikarpov, P.Webb. Mechanisms of Peroxisome Proliferator Activated Receptor Gamma Regulation By Non-Steroidal Anti-Inflammatory Drugs. Nucl Recept Signal V. 13 E004 2015.
ISSN: ISSN 1550-7629
PubMed: 26445566
DOI: 10.1621/NRS.13004