Structure of PDB 8fb1 Chain A Binding Site BS03

Receptor Information
>8fb1 Chain A (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 chain8fb1 Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8fb1 Macrocyclic Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonists.
Resolution2.18 Å
Binding residue
(original residue number in PDB)		L267 E271 H452 C455 K456
Binding residue
(residue number reindexed from 1)		L8 E12 H193 C196 K197
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:8fb1, PDBe:8fb1, PDBj:8fb1
PDBsum8fb1
PubMed36793423
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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