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Structure of PDB 3an3 Chain A Binding Site BS01

Receptor Information >3an3 Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] QLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDM NSLMMGEDKISKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLND QVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDF MEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNL LQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDM SLHPLLQEIYKDL

Ligand information Ligand ID M7S InChI InChI=1S/C37H43NO4/c1-2-14-42-34-13-8-26(19-31(36(40)41)18-25-6-4-3-5-7-25)20-32(34)24-38-35(39)30-9-11-33(12-10-30)37-21-27-15-28(22-37)17-29(16-27)23-37/h3-13,20,27-29,31H,2,14-19,21-24H2,1H3,(H,38,39)(H,40,41)/t27-,28+,29-,31-,37-/m0/s1 InChIKey XYMQLACGAYNBRX-JIKNKQOGSA-N SMILES Software SMILES CACTVS 3.370 CCCOc1ccc(C[C@H](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(cc3)[C]45C[CH]6[CH2]C([CH2][CH](C6)C4)C5 OpenEye OEToolkits 1.7.0 CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C5)C4)CC(Cc6ccccc6)C(=O)O CACTVS 3.370 CCCOc1ccc(C[CH](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(cc3)[C]45C[CH]6[CH2]C([CH2][CH](C6)C4)C5 OpenEye OEToolkits 1.7.0 CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C5)C4)C[C@H](Cc6ccccc6)C(=O)O ACDLabs 12.01 O=C(O)C(Cc1ccccc1)Cc2cc(c(OCCC)cc2)CNC(=O)c3ccc(cc3)C46CC5CC(CC(C4)C5)C6 Formula C37 H43 N O4 Name (2S)-2-benzyl-3-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic acid ChEMBL DrugBank ZINC PDB chain 3an3 Chain A Residue 1 [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 3an3 Design, Synthesis, and Structural Analysis of Phenylpropanoic Acid-Type PPAR gamma-Selective Agonists: Discovery of Reversed Stereochemistry-Activity Relationship Resolution 2.3 Å Binding residue (original residue number in PDB) R280 F282 C285 Q286 R288 S289 Y327 I341 S342 M348 M364 H449 L469 Binding residue (residue number reindexed from 1) R67 F69 C72 Q73 R75 S76 Y114 I128 S129 M135 M151 H236 L256 Annotation score 1 Binding affinity BindingDB: EC50=22nM

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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