Structure of PDB 8fav Chain B Binding Site BS01

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 IDLKY
InChIInChI=1S/C27H31FN4O2/c1-18-16-31(10-11-32(18)27(34)21-7-3-4-8-21)17-23-13-24(28)14-25(19(23)2)30-26(33)22-9-5-6-20(12-22)15-29/h5-6,9,12-14,18,21H,3-4,7-8,10-11,16-17H2,1-2H3,(H,30,33)/t18-/m0/s1
InChIKeyAQGBWBMWWNRWNU-SFHVURJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH]1CN(CCN1C(=O)C2CCCC2)Cc3cc(F)cc(NC(=O)c4cccc(c4)C#N)c3C
OpenEye OEToolkits 2.0.7Cc1c(cc(cc1NC(=O)c2cccc(c2)C#N)F)CN3CCN(C(C3)C)C(=O)C4CCCC4
CACTVS 3.385C[C@H]1CN(CCN1C(=O)C2CCCC2)Cc3cc(F)cc(NC(=O)c4cccc(c4)C#N)c3C
OpenEye OEToolkits 2.0.7Cc1c(cc(cc1NC(=O)c2cccc(c2)C#N)F)CN3CCN([C@H](C3)C)C(=O)C4CCCC4
ACDLabs 12.01c1(c(cc(cc1CN2CC(C)N(CC2)C(C3CCCC3)=O)F)NC(=O)c4cc(ccc4)C#N)C
FormulaC27 H31 F N4 O2
Name3-cyano-N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)benzamide
ChEMBLCHEMBL5281816
DrugBank
ZINC
PDB chain8fav Chain B Residue 601 [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)		Q286 L287 H323 L324 M365 A368 V376 F377 F388 L391 S404 F486
Binding residue
(residue number reindexed from 1)		Q27 L28 H64 L65 M106 A109 V117 F118 F129 L132 S145 F227
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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