Structure of PDB 4djh Chain A Binding Site BS01

Receptor Information
>4djh Chain A (length=447) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALA
DALVTTTMPFQSTVYLMNSWPFGDVLCKIVLSIDYYNMFTSIFTLTMMSV
DRYIAVCHPVKALDFRTPLKAKIINICIWLLSSSVGISAIVLGGTKVRED
VDVIECSLQFPDDDYSWWDLFMKICVFIFAFVIPVLIIIVCYTLMILRLK
SVRLLSGNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKS
ELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAV
RRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPN
RAKRVITTFRTGTWDAYREKDRNLRRITRLVLVVVAVFVVCWTPIHIFIL
VEALGSAALSSYYFCIALGYTNSSLNPILYAFLDENFKRCFRDFCFP
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 chain4djh Chain A Residue 1300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4djh tructure of the human kappa-opioid receptor in complex with JDTic
Resolution2.9 Å
Binding residue
(original residue number in PDB)		Q115 V134 D138 M142 V230 W287 I294 G319 Y320
Binding residue
(residue number reindexed from 1)		Q61 V80 D84 M88 V176 W392 I399 G419 Y420
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.49,Ki=0.32nM
Enzymatic activity
Catalytic site (original residue number in PDB) E1011 D1020
Catalytic site (residue number reindexed from 1) E217 D226
Enzyme Commision number ?
3.2.1.17: lysozyme.
Gene Ontology
Molecular Function
GO:0003796 lysozyme activity
GO:0004930 G protein-coupled receptor activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0009253 peptidoglycan catabolic process
GO:0016998 cell wall macromolecule catabolic process
GO:0031640 killing of cells of another organism
GO:0042742 defense response to bacterium
GO:0044659 viral release from host cell by cytolysis
Cellular Component
GO:0016020 membrane
GO:0030430 host cell cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4djh, PDBe:4djh, PDBj:4djh
PDBsum4djh
PubMed22437504
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E);
P41145|OPRK_HUMAN Kappa-type opioid receptor (Gene Name=OPRK1)

[Back to BioLiP]