Chlorine in PDB 2j14: 3,4,5-Trisubstituted Isoxazoles As Novel Ppardelta Agonists: PART2

The structure of 3,4,5-Trisubstituted Isoxazoles As Novel Ppardelta Agonists: PART2, PDB code: 2j14 was solved by R.Epple, M.Azimioara, R.Russo, Y.Xie, X.Wang, C.Cow, J.Wityak, D.Karanewsky, B.Bursulaya, A.Kreusch, T.Tuntland, A.Gerken, M.Iskandar, E.Saez, H.M.Seidel, S.S.Tian, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.70 / 2.8
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	39.376, 93.390, 92.258, 90.00, 90.00, 90.00
R / Rfree (%)	22.4 / 28.4

The binding sites of Chlorine atom in the 3,4,5-Trisubstituted Isoxazoles As Novel Ppardelta Agonists: PART2 (pdb code 2j14). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the 3,4,5-Trisubstituted Isoxazoles As Novel Ppardelta Agonists: PART2, PDB code: 2j14:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the 3,4,5-Trisubstituted Isoxazoles As Novel Ppardelta Agonists: PART2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 3,4,5-Trisubstituted Isoxazoles As Novel Ppardelta Agonists: PART2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1440 b:26.2 occ:1.00 CL26 A:GNI1440 0.0 26.2 1.0 C28 A:GNI1440 1.7 32.0 1.0 C23 A:GNI1440 2.7 31.1 1.0 C27 A:GNI1440 2.7 33.9 1.0 CG A:ARG248 3.4 31.4 1.0 CD1 A:LEU219 3.5 35.1 1.0 CB A:ARG248 3.6 32.1 1.0 CG2 A:VAL312 3.9 24.4 1.0 C24 A:GNI1440 4.0 33.1 1.0 C26 A:GNI1440 4.0 34.4 1.0 CD A:ARG248 4.1 32.4 1.0 CG1 A:VAL245 4.4 26.4 1.0 C25 A:GNI1440 4.5 34.9 1.0 CG1 A:VAL312 4.5 25.7 1.0 CG2 A:VAL245 4.7 28.4 1.0 CG A:LEU219 4.8 36.5 1.0 CD2 A:LEU219 4.8 35.3 1.0 CB A:VAL312 4.9 25.6 1.0 O A:HOH2031 4.9 9.1 1.0 CA A:VAL245 4.9 28.9 1.0 CB A:VAL245 5.0 27.4 1.0 CG2 A:ILE213 5.0 26.2 1.0 CD1 A:ILE213 5.0 24.4 1.0

Chlorine binding site 2 out of 4 in the 3,4,5-Trisubstituted Isoxazoles As Novel Ppardelta Agonists: PART2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 3,4,5-Trisubstituted Isoxazoles As Novel Ppardelta Agonists: PART2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1440 b:34.2 occ:1.00 CL29 A:GNI1440 0.0 34.2 1.0 C26 A:GNI1440 1.7 34.4 1.0 C27 A:GNI1440 2.7 33.9 1.0 C25 A:GNI1440 2.7 34.9 1.0 O21 A:GNI1440 2.9 35.2 1.0 SG A:CYS249 3.6 34.6 1.0 CD1 A:LEU317 3.6 27.9 1.0 CG A:LEU317 3.9 29.2 1.0 C24 A:GNI1440 4.0 33.1 1.0 C28 A:GNI1440 4.0 32.0 1.0 C7 A:GNI1440 4.2 34.3 1.0 CD2 A:LEU303 4.3 29.7 1.0 CG1 A:VAL245 4.4 26.4 1.0 CD2 A:LEU317 4.4 29.5 1.0 N9 A:GNI1440 4.4 34.4 1.0 C23 A:GNI1440 4.5 31.1 1.0 CD1 A:LEU303 4.6 27.3 1.0 CG2 A:ILE328 4.7 35.4 1.0 C19 A:GNI1440 4.8 38.6 1.0 CB A:ILE328 4.8 34.9 1.0 C8 A:GNI1440 4.9 33.2 1.0 CG1 A:VAL312 5.0 25.7 1.0

Chlorine binding site 3 out of 4 in the 3,4,5-Trisubstituted Isoxazoles As Novel Ppardelta Agonists: PART2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of 3,4,5-Trisubstituted Isoxazoles As Novel Ppardelta Agonists: PART2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1439 b:21.1 occ:1.00 CL26 B:GNI1439 0.0 21.1 1.0 C28 B:GNI1439 1.7 22.1 1.0 C23 B:GNI1439 2.7 24.2 1.0 C27 B:GNI1439 2.7 25.4 1.0 CD1 B:LEU219 3.4 25.7 1.0 CG B:ARG248 3.7 27.9 1.0 CB B:ARG248 3.9 28.1 1.0 C24 B:GNI1439 4.0 25.1 1.0 C26 B:GNI1439 4.0 25.2 1.0 CG2 B:VAL312 4.1 26.8 1.0 CD B:ARG248 4.2 26.4 1.0 CG1 B:VAL245 4.2 29.1 1.0 CG2 B:ILE213 4.3 33.5 1.0 CD2 B:LEU219 4.4 23.4 1.0 CG2 B:VAL245 4.5 30.7 1.0 C25 B:GNI1439 4.5 27.4 1.0 CG1 B:VAL312 4.5 27.1 1.0 CG B:LEU219 4.6 25.4 1.0 CD1 B:ILE213 4.6 33.1 1.0 CB B:VAL245 4.7 30.4 1.0 CA B:VAL245 4.8 31.1 1.0 CE2 B:PHE316 4.9 31.1 1.0

Chlorine binding site 4 out of 4 in the 3,4,5-Trisubstituted Isoxazoles As Novel Ppardelta Agonists: PART2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of 3,4,5-Trisubstituted Isoxazoles As Novel Ppardelta Agonists: PART2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1439 b:19.6 occ:1.00 CL29 B:GNI1439 0.0 19.6 1.0 C26 B:GNI1439 1.7 25.2 1.0 C27 B:GNI1439 2.7 25.4 1.0 C25 B:GNI1439 2.7 27.4 1.0 C7 B:GNI1439 2.8 35.2 1.0 O21 B:GNI1439 3.1 32.5 1.0 CD2 B:LEU317 3.5 30.7 1.0 SG B:CYS249 3.7 33.8 1.0 C8 B:GNI1439 3.9 38.1 1.0 C28 B:GNI1439 4.0 22.1 1.0 C24 B:GNI1439 4.0 25.1 1.0 CD2 B:LEU303 4.1 26.8 1.0 CD1 B:LEU303 4.1 25.0 1.0 N9 B:GNI1439 4.1 44.2 1.0 CG B:LEU317 4.1 30.8 1.0 CD1 B:LEU317 4.4 32.8 1.0 CG1 B:VAL245 4.5 29.1 1.0 C23 B:GNI1439 4.5 24.2 1.0 CG1 B:VAL312 4.6 27.1 1.0 CG B:LEU303 4.6 26.6 1.0 CB B:VAL312 4.8 26.5 1.0 CG2 B:VAL312 4.8 26.8 1.0 C10 B:GNI1439 5.0 45.3 1.0

R.Epple, M.Azimioara, R.Russo, Y.Xie, X.Wang, C.Cow, J.Wityak, D.Karanewsky, B.Bursulaya, A.Kreusch, T.Tuntland, A.Gerken, M.Iskandar, E.Saez, H.M.Seidel, S.S.Tian. 3,4,5-Trisubstituted Isoxazoles As Novel Ppardelta Agonists. Part 2 Bioorg.Med.Chem.Lett. V. 16 5488 2006.
ISSN: ISSN 0960-894X
PubMed: 16931011
DOI: 10.1016/J.BMCL.2006.08.052