Structure of PDB 7npc Chain A Binding Site BS01

Receptor Information
>7npc Chain A (length=240) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMW
ERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCR
AYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEI
ALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLHKTHRQSILAKLP
PKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS
Ligand information
Ligand IDULT
InChIInChI=1S/C22H14ClF3N2O4/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-28-19)13-8-9-27-10-13)11-31-14-6-4-12(5-7-14)21(29)30/h1-10,27H,11H2,(H,29,30)
InChIKeyNZRBQNXUTCVFCO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)c2c(c(on2)c3cc[nH]c3)COc4ccc(cc4)C(=O)O)C(F)(F)F
CACTVS 3.385OC(=O)c1ccc(OCc2c(onc2c3c(Cl)cccc3C(F)(F)F)c4c[nH]cc4)cc1
FormulaC22 H14 Cl F3 N2 O4
Name4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid;
FM156
ChEMBLCHEMBL5197292
DrugBank
ZINC
PDB chain7npc Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7npc Structure-Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor gamma t.
Resolution1.47 Å
Binding residue
(original residue number in PDB)		L324 T325 Q329 L353 K354 M358 L483 Q484 A496 A497 F498 Y502 L505 F506
Binding residue
(residue number reindexed from 1)		L57 T58 Q62 L86 K87 M91 L216 Q217 A229 A230 F231 Y235 L238 F239
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:7npc, PDBe:7npc, PDBj:7npc
PDBsum7npc
PubMed34008974
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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