Structure of PDB 8hk7 Chain D Binding Site BS01

Receptor Information
>8hk7 Chain D (length=468) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KYLKSVLRELVTYLLFLIVLCILTYGMMSSNVYYYTRMMSQLFLDTPVSK
TEKTNFKTLSSMEDFWKFTEGSLLDGLYWKMQPDNRSFIFYENLLLGVPR
IRQLRVRNGSCSIPQDLRDEIKECYDVYSVSSEDRAPFGPRNGTAWIYTS
EKDLNGSSHWGIIATYSGAGYYLDLSRTREETAAQVASLKKNVWLDRGTR
ATFIDFSVYNANINLFCVVRLLVEFPATGGVIPSWQFQPLKLIRYVTTFD
FFLAACEIIFCFFIFYYVVEEILEIRIHKLHYFRSFWNCLDVVIVVLSVV
AIGINIYRTSNVEVLLQFLEDQNTFPNFEHLAYWQIQFNNIAAVTVFFVW
IKLFKFINFNRTMSQLSTTMSRCAKDLFGFAIMPFIIFLAYAQLAYLVFG
TQVDDFSTFQECIFTQFRIILGDINFAEIEEANRVLGPIYFTTFVFFMFF
ILLNMFLAIINDTYSEVK
Ligand information
Ligand IDAQV
InChIInChI=1S/C22H22N2O3/c1-14-12-22(2,3)24(18-11-7-6-8-15(14)18)19(25)13-23-20(26)16-9-4-5-10-17(16)21(23)27/h4-11,14H,12-13H2,1-3H3/t14-/m0/s1
InChIKeyKDDHBJICVBONAX-AWEZNQCLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1CC(N(c2c1cccc2)C(=O)CN3C(=O)c4ccccc4C3=O)(C)C
ACDLabs 12.01c12c(cccc1)C(N(C2=O)CC(N3c4c(C(CC3(C)C)C)cccc4)=O)=O
OpenEye OEToolkits 2.0.6C[C@H]1CC(N(c2c1cccc2)C(=O)CN3C(=O)c4ccccc4C3=O)(C)C
CACTVS 3.385C[C@H]1CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c4ccccc14
CACTVS 3.385C[CH]1CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c4ccccc14
FormulaC22 H22 N2 O3
Name2-{2-oxo-2-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1(2H)-yl]ethyl}-1H-isoindole-1,3(2H)-dione
ChEMBL
DrugBank
ZINCZINC000001208429
PDB chain8hk7 Chain D Residue 1004 [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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PDB8hk7 Molecular and structural basis of the dual regulation of the polycystin-2 ion channel by small-molecule ligands.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		A652 N653 R654
Binding residue
(residue number reindexed from 1)		A432 N433 R434
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:8hk7, PDBe:8hk7, PDBj:8hk7
PDBsum8hk7
PubMed38483987
UniProtQ13563|PKD2_HUMAN Polycystin-2 (Gene Name=PKD2)

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