Structure of PDB 6vi4 Chain B Binding Site BS01

Receptor Information
>6vi4 Chain B (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTT
TMPFQSTVYLMNSWPFGDVLCKIVLSIDYYNMFTSIFTLTMMSVDRYIAV
CHPVKALDFRTPLKAKIINICIWLLSSSVGISAIVLGGTKVREDVDVIEC
SLQDYSWWDLFMKICVFIFAFVIPVLIIIVCYTLMILRLKSVRLLSGSRE
KDRNLRRITRLVLVVVAVFVVCWTPIHIFILVEALGALSSYYFCIALGYT
NSSLNPILYAFLDENFKRCFRDFCFP
Ligand information
Ligand IDJDC
InChIInChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25+,26+,28+/m0/s1
InChIKeyZLVXBBHTMQJRSX-VMGNSXQWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1CN(CCC1(C)c2cccc(c2)O)CC(C(C)C)NC(=O)C3Cc4ccc(cc4CN3)O
OpenEye OEToolkits 1.7.6C[C@H]1CN(CC[C@@]1(C)c2cccc(c2)O)C[C@H](C(C)C)NC(=O)[C@H]3Cc4ccc(cc4CN3)O
ACDLabs 12.01O=C(NC(CN2CCC(c1cccc(O)c1)(C(C2)C)C)C(C)C)C4NCc3cc(O)ccc3C4
CACTVS 3.370CC(C)[CH](CN1CC[C](C)([CH](C)C1)c2cccc(O)c2)NC(=O)[CH]3Cc4ccc(O)cc4CN3
CACTVS 3.370CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c2cccc(O)c2)NC(=O)[C@H]3Cc4ccc(O)cc4CN3
FormulaC28 H39 N3 O3
Name(3R)-7-hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
ChEMBLCHEMBL415247
DrugBank
ZINCZINC000003940643
PDB chain6vi4 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6vi4 Nanobody-enabled monitoring of kappa opioid receptor states.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		W124 V134 D138 M142 V230 H291 Y320
Binding residue
(residue number reindexed from 1)		W64 V74 D78 M82 V166 H227 Y249
Annotation score1
Binding affinityBindingDB: Ki=0.030000nM,EC50=6nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0004985 G protein-coupled opioid receptor activity
GO:0038048 dynorphin receptor activity
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6vi4, PDBe:6vi4, PDBj:6vi4
PDBsum6vi4
PubMed32123179
UniProtP41145|OPRK_HUMAN Kappa-type opioid receptor (Gene Name=OPRK1)

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