Structure of PDB 8zfn Chain A Binding Site BS02

Receptor Information

>8zfn Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIKFKHKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQ
VTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFM
EPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLL
QALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMS
LHPLLQEIYKD

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

8zfn Chain A 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	8zfn Unanticipated mechanisms of covalent inhibitor and synthetic ligand cobinding to PPAR gamma.
Resolution	2.54 Å
Binding residue (original residue number in PDB)	F264 I281 G284 C285 R288 V339 I341 S342 L353 M364
Binding residue (residue number reindexed from 1)	F58 I67 G70 C71 R74 V125 I127 S128 L139 M150
Annotation score	1

External links

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

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