Structure of PDB 8fav Chain B Binding Site BS02

Receptor Information
>8fav Chain B (length=248) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PEAPYASLTEIEHLVQSVSKSYRETCQLRLEDLLRQRSNIFSREEVTGYQ
RKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELSQNDQIVLLKAGAME
VVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSA
LHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHR
QSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS
Ligand information
Ligand ID4Y5
InChIInChI=1S/C22H10ClF5N2O3/c23-13-4-1-3-12(22(26,27)28)17(13)20(31)30-16-6-2-5-14(24)18(16)19(29-30)11-8-7-10(21(32)33)9-15(11)25/h1-9H,(H,32,33)
InChIKeyPFVOSXMQCIFOSO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c4cc1c(c(nn1C(c2c(cccc2Cl)C(F)(F)F)=O)c3c(F)cc(C(=O)O)cc3)c(F)c4
OpenEye OEToolkits 1.9.2c1cc(c(c(c1)Cl)C(=O)n2c3cccc(c3c(n2)c4ccc(cc4F)C(=O)O)F)C(F)(F)F
CACTVS 3.385OC(=O)c1ccc(c(F)c1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4cccc(F)c24
FormulaC22 H10 Cl F5 N2 O3
Name4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-3-fluorobenzoic acid
ChEMBLCHEMBL4449356
DrugBank
ZINCZINC000145821186
PDB chain8fav Chain B Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8fav Macrocyclic Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonists.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		L324 T325 I328 Q329 K354 M358 L483 Q484 Q487 A496 A497 F498 L501 Y502 L505 F506
Binding residue
(residue number reindexed from 1)		L65 T66 I69 Q70 K95 M99 L224 Q225 Q228 A237 A238 F239 L242 Y243 L246 F247
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:8fav, PDBe:8fav, PDBj:8fav
PDBsum8fav
PubMed36793423
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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