Structure of PDB 6cn5 Chain A Binding Site BS01

Receptor Information
>6cn5 Chain A (length=231) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMW
EMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVR
MCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSE
DEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILA
KLPPKGKLRSLCSQHVERLQIFQHLHPIVVQ
Ligand information
Ligand IDF7M
InChIInChI=1S/C28H31N5O2/c1-32-18-24(20-10-13-33(14-11-20)28(35)21-5-3-2-4-6-21)23-16-22(7-8-26(23)32)31-27(34)25-15-19(17-29)9-12-30-25/h7-9,12,15-16,18,20-21H,2-6,10-11,13-14H2,1H3,(H,31,34)
InChIKeyLRJCIDHTWFKTMZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1n(c4c(c1C3CCN(C(C2CCCCC2)=O)CC3)cc(cc4)NC(=O)c5cc(ccn5)C#N)C
OpenEye OEToolkits 2.0.6Cn1cc(c2c1ccc(c2)NC(=O)c3cc(ccn3)C#N)C4CCN(CC4)C(=O)C5CCCCC5
CACTVS 3.385Cn1cc(C2CCN(CC2)C(=O)C3CCCCC3)c4cc(NC(=O)c5cc(ccn5)C#N)ccc14
FormulaC28 H31 N5 O2
Name4-cyano-N-{3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methyl-1H-indol-5-yl}pyridine-2-carboxamide
ChEMBLCHEMBL4281109
DrugBank
ZINC
PDB chain6cn5 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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PDB6cn5 Discovery of 3-Cyano- N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1 H-pyrrolo[2,3- b]pyridin-5-yl)benzamide: A Potent, Selective, and Orally Bioavailable Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonist.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Q286 L287 C320 H323 L324 M365 A368 V376 F377 F388 L396 I397 F401 H479
Binding residue
(residue number reindexed from 1)		Q22 L23 C56 H59 L60 M101 A104 V112 F113 F124 L132 I133 F137 H215
Annotation score1
Binding affinityMOAD: Ki=0.02uM
PDBbind-CN: -logKd/Ki=7.70,Ki=0.02uM
BindingDB: IC50=120nM,Ki=20nM
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:6cn5, PDBe:6cn5, PDBj:6cn5
PDBsum6cn5
PubMed30130103
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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