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Structure of PDB 4xum Chain A Binding Site BS02

Receptor Information >4xum Chain A (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM MGEDKIKKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTL LKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPK FEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQAL ELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHP LLQEIYKDLY

Ligand information Ligand ID IMN InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) InChIKey CGIGDMFJXJATDK-UHFFFAOYSA-N SMILES Software SMILES CACTVS 3.341 COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3 ACDLabs 10.04 Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3C)CC(=O)O OpenEye OEToolkits 1.5.0 Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)O Formula C19 H16 Cl N O4 Name INDOMETHACIN ChEMBL CHEMBL6 DrugBank DB00328 ZINC ZINC000000601283 PDB chain 4xum 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 4xum Mechanisms of peroxisome proliferator activated receptor gamma regulation by non-steroidal anti-inflammatory drugs. Resolution 2.4 Å Binding residue (original residue number in PDB) E259 R280 I281 C285 I341 S342 M348 Binding residue (residue number reindexed from 1) E53 R63 I64 C68 I124 S125 M131 Annotation score 1 Binding affinity MOAD: ic50=21.3uM PDBbind-CN: -logKd/Ki=4.67,IC50=21.3uM BindingDB: EC50=50000nM

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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