Structure of PDB 8aqm Chain A Binding Site BS02

Receptor Information
>8aqm Chain A (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYD
MNSLMMGEEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTL
LKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPK
FEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQAL
ELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKMSLHPLLQEI
YKDLY
Ligand information
Ligand IDO2O
InChIInChI=1S/C21H14ClN3O4/c1-12-3-2-4-13(9-12)21-24-18-10-14(5-8-19(18)29-21)23-20(26)16-11-15(25(27)28)6-7-17(16)22/h2-11H,1H3,(H,23,26)
InChIKeyFTQBNTYNRDNARK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1cccc(c1)c2nc3cc(ccc3o2)NC(=O)c4cc(ccc4Cl)[N+](=O)[O-]
CACTVS 3.385Cc1cccc(c1)c2oc3ccc(NC(=O)c4cc(ccc4Cl)[N+]([O-])=O)cc3n2
FormulaC21 H14 Cl N3 O4
Name2-chloranyl-~{N}-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide
ChEMBLCHEMBL5186962
DrugBank
ZINCZINC000005174247
PDB chain8aqm Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8aqm Discovery and Structure-Based Design of Potent Covalent PPAR gamma Inverse-Agonists BAY-4931 and BAY-0069 .
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I281 F282 C285 Q286 Y320 H323 F363 H449 Y473 L476 Y477
Binding residue
(residue number reindexed from 1)		I64 F65 C68 Q69 Y103 H106 F146 H232 Y251 L254 Y255
Annotation score1
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8aqm, PDBe:8aqm, PDBj:8aqm
PDBsum8aqm
PubMed36270630
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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