Structure of PDB 8sc9 Chain B Binding Site BS01

Receptor Information

>8sc9 Chain B (length=262) Species: 9606 (Homo sapiens)

ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIKFKHITPKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDL
NDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFG
DFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQD
NLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTET
DHPLLQEIYKDL

Ligand information

• Ligand ID: D0D
• InChI: InChI=1S/C22H20ClN5O2S/c1-14(15-6-4-3-5-7-15)27-22-18-10-16(8-9-19(18)25-13-26-22)17-11-20(21(23)24-12-17)28-31(2,29)30/h3-14,28H,1-2H3,(H,25,26,27)/t14-/m1/s1
• InChIKey: LPJIZDSOUGHTNB-CQSZACIVSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(c1ccccc1)Nc2c3cc(ccc3ncn2)c4cc(c(nc4)Cl)NS(=O)(=O)C
  CACTVS 3.385: C[CH](Nc1ncnc2ccc(cc12)c3cnc(Cl)c(N[S](C)(=O)=O)c3)c4ccccc4
  ACDLabs 12.01: Clc1ncc(cc1NS(C)(=O)=O)c1cc2c(NC(C)c3ccccc3)ncnc2cc1
  CACTVS 3.385: C[C@@H](Nc1ncnc2ccc(cc12)c3cnc(Cl)c(N[S](C)(=O)=O)c3)c4ccccc4
  OpenEye OEToolkits 2.0.7: C[C@H](c1ccccc1)Nc2c3cc(ccc3ncn2)c4cc(c(nc4)Cl)NS(=O)(=O)C
• Formula: C22 H20 Cl N5 O2 S
• Name: N-[(5P)-2-chloro-5-(4-{[(1R)-1-phenylethyl]amino}quinazolin-6-yl)pyridin-3-yl]methanesulfonamide
• PDB chain: 8sc9 Chain B Residue 1006

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8sc9 Structure of PPARG in complex with MTX-531
• Resolution: 1.855 Å
• Binding residue (original residue number in PDB): F226 P227 L228 F282 C285 Q286 R288 S289 A292 E295 I326 Y327 M329 L330 M364
• Binding residue (residue number reindexed from 1): F20 P21 L22 F71 C74 Q75 R77 S78 A81 E84 I115 Y116 M118 L119 M153
• Annotation score: 1

External links

• PDB: RCSB:8sc9, PDBe:8sc9, PDBj:8sc9
• PDBsum: 8sc9
• UniProt: P37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)