Structure of PDB 8fb2 Chain A Binding Site BS02

Receptor Information
>8fb2 Chain A (length=249) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPEAPYASLTEIEHLVQSVSKSYRETCQLRLEDLLRQRSNIFSREEVTGY
QRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELSQNDQIVLLKAGAM
EVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLS
ALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTH
RQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS
Ligand information
Ligand IDXNX
InChIInChI=1S/C21H11Cl2FN2O3/c22-13-3-1-4-14(23)17(13)20(27)26-16-6-2-5-15(24)18(16)19(25-26)11-7-9-12(10-8-11)21(28)29/h1-10H,(H,28,29)
InChIKeyNEZILFWWNWEUMD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)F)c(nn2C(=O)c3c(cccc3Cl)Cl)c4ccc(cc4)C(=O)O
CACTVS 3.385OC(=O)c1ccc(cc1)c2nn(C(=O)c3c(Cl)cccc3Cl)c4cccc(F)c24
ACDLabs 12.01O=C(O)c1ccc(cc1)c1nn(c2cccc(F)c21)C(=O)c1c(Cl)cccc1Cl
FormulaC21 H11 Cl2 F N2 O3
Name4-[1-(2,6-dichlorobenzoyl)-4-fluoro-1H-indazol-3-yl]benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain8fb2 Chain A Residue 4002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8fb2 Macrocyclic Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonists.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		W317 L324 T325 I328 M358 Q484 A496 A497 F498 L501 Y502 L505 F506
Binding residue
(residue number reindexed from 1)		W59 L66 T67 I70 M100 Q226 A238 A239 F240 L243 Y244 L247 F248
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:8fb2, PDBe:8fb2, PDBj:8fb2
PDBsum8fb2
PubMed36793423
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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