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Structure of PDB 4xuh Chain A Binding Site BS02

Receptor Information >4xuh Chain A (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM MGEDKIKFKHSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLND QVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDF MEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNL LQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDM SLHPLLQEIYKDLY

Ligand information Ligand ID SFI InChI InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9- InChIKey LFWHFZJPXXOYNR-MFOYZWKCSA-N SMILES Software SMILES OpenEye OEToolkits 1.7.2 CC1=C(c2cc(ccc2C1=Cc3ccc(cc3)SC)F)CC(=O)O OpenEye OEToolkits 1.7.2 CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)SC)F)CC(=O)O ACDLabs 12.01 O=C(O)CC=2c3cc(F)ccc3\C(=C/c1ccc(SC)cc1)C=2C CACTVS 3.370 CSc1ccc(cc1)/C=C2/C(=C(CC(O)=O)c3cc(F)ccc23)C CACTVS 3.370 CSc1ccc(cc1)C=C2C(=C(CC(O)=O)c3cc(F)ccc23)C Formula C20 H17 F O2 S Name 2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethanoic acid; sulindac sulfide ChEMBL CHEMBL18797 DrugBank ZINC ZINC000012404515 PDB chain 4xuh Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 4xuh Mechanisms of peroxisome proliferator activated receptor gamma regulation by non-steroidal anti-inflammatory drugs. Resolution 2.22 Å Binding residue (original residue number in PDB) F282 C285 H323 Y327 F360 F363 M364 H449 L469 Y473 Binding residue (residue number reindexed from 1) F69 C72 H110 Y114 F147 F150 M151 H236 L256 Y260 Annotation score 1 Binding affinity MOAD: ic50=1.87uM PDBbind-CN: -logKd/Ki=5.73,IC50=1.87uM BindingDB: EC50=800nM

Enzymatic activity Enzyme Commision number ?

Gene Ontology Molecular Function GO:0003677 DNA binding GO:0004879 nuclear receptor activity

	Biological Process
GO:0006355	regulation of DNA-templated transcription

	Cellular Component
GO:0005634	nucleus

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