Structure of PDB 8dzs Chain A Binding Site BS01

Receptor Information
>8dzs Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADA
LVTTTMPFQSTVYLMNSWPFGDVLCKIVLSIDYYNMFTSIFTLTMMSVDR
YIAVCHPVKALDFRTPLKAKIINICIWLLSSSVGISAIVLGGTKVRDVIE
CSLQFSWWDLFMKICVFIFAFVIPVLIIIVCYTLMILRLKSVRLLSGSRE
KDRNLRRITRLVLVVVAVFVVCWTPIHIFILVEALGSTAALSSYYFCIAL
GYTNSSLNPILYAFLDENFK
Ligand information
Ligand IDU9I
InChIInChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3/t15-/m1/s1
InChIKeyHJUAKZYKCANOOZ-OAHLLOKOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)N1CCN(C(C1)CN2CCCC2)C(=O)Cc3ccc(c(c3)Cl)Cl
CACTVS 3.385COC(=O)N1CCN([C@H](CN2CCCC2)C1)C(=O)Cc3ccc(Cl)c(Cl)c3
ACDLabs 12.01Clc1ccc(cc1Cl)CC(=O)N1CCN(CC1CN1CCCC1)C(=O)OC
OpenEye OEToolkits 2.0.7COC(=O)N1CCN([C@@H](C1)CN2CCCC2)C(=O)Cc3ccc(c(c3)Cl)Cl
CACTVS 3.385COC(=O)N1CCN([CH](CN2CCCC2)C1)C(=O)Cc3ccc(Cl)c(Cl)c3
FormulaC19 H25 Cl2 N3 O3
Namemethyl (3R)-4-[(3,4-dichlorophenyl)acetyl]-3-[(pyrrolidin-1-yl)methyl]piperazine-1-carboxylate
ChEMBLCHEMBL277863
DrugBank
ZINCZINC000003792990
PDB chain8dzs Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8dzs Ligand and G-protein selectivity in the kappa-opioid receptor.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		T111 F114 Q115 V134 D138 Y139 M142 V230 H291 I294 Y320
Binding residue
(residue number reindexed from 1)		T55 F58 Q59 V78 D82 Y83 M86 V166 H227 I230 Y252
Annotation score1
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:8dzs, PDBe:8dzs, PDBj:8dzs
PDBsum8dzs
PubMed37138078
UniProtP41145|OPRK_HUMAN Kappa-type opioid receptor (Gene Name=OPRK1)

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