Structure of PDB 8zfq Chain B Binding Site BS02

Receptor Information

>8zfq Chain B (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIKFKHEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQV
TLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFME
PKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQ
ALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTEHPLLQ
EIYKD

Ligand information

Ligand ID

PLB

InChI

InChI=1S/C18H11Cl2N3O4/c19-10-2-4-12(14(20)8-10)16(24)23-15-5-3-11(9-13(15)17(25)26)27-18-21-6-1-7-22-18/h1-9H,(H,23,24)(H,25,26)

InChIKey

VNDRRWBKNSHALL-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341	OC(=O)c1cc(Oc2ncccn2)ccc1NC(=O)c3ccc(Cl)cc3Cl
ACDLabs 10.04	Clc1ccc(c(Cl)c1)C(=O)Nc3c(C(=O)O)cc(Oc2ncccn2)cc3
OpenEye OEToolkits 1.5.0	c1cnc(nc1)Oc2ccc(c(c2)C(=O)O)NC(=O)c3ccc(cc3Cl)Cl

Formula

C18 H11 Cl2 N3 O4

Name

2-[(2,4-DICHLOROBENZOYL)AMINO]-5-(PYRIMIDIN-2-YLOXY)BENZOIC ACID;
5-(2-PYRIMIDINYLOXY)-2-BENZOYLAMINOBENZOIC ACID

PDB chain

8zfq Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8zfq Unanticipated mechanisms of covalent inhibitor and synthetic ligand cobinding to PPAR gamma.
Resolution	2.49 Å
Binding residue (original residue number in PDB)	L255 F264 H266 R280 I281 G284 C285 L330 V339 I341 M364
Binding residue (residue number reindexed from 1)	L49 F58 H60 R65 I66 G69 C70 L115 V124 I126 M149
Annotation score	1

External links

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

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