Structure of PDB 8six Chain A Binding Site BS01

Receptor Information
>8six Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMPENIKKEICILKMLN
HENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRFFHQ
LMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNNRERL
LNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSD
SCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDR
WYNKPLKK
Ligand information
Ligand IDZXP
InChIInChI=1S/C26H33ClN4O4/c1-25(16-35-15-22(25)32)31-6-4-30(5-7-31)21-11-17-12-23(28-14-18(17)10-20(21)27)29-24(33)19-13-26(19)2-8-34-9-3-26/h10-12,14,19,22,32H,2-9,13,15-16H2,1H3,(H,28,29,33)/t19-,22+,25-/m1/s1
InChIKeyISEBFQYGEPKLRU-RZTXVSJASA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C]1(COC[CH]1O)N2CCN(CC2)c3cc4cc(NC(=O)[CH]5CC56CCOCC6)ncc4cc3Cl
OpenEye OEToolkits 2.0.7CC1(COCC1O)N2CCN(CC2)c3cc4cc(ncc4cc3Cl)NC(=O)C5CC56CCOCC6
CACTVS 3.385C[C@]1(COC[C@@H]1O)N2CCN(CC2)c3cc4cc(NC(=O)[C@H]5CC56CCOCC6)ncc4cc3Cl
OpenEye OEToolkits 2.0.7C[C@]1(COC[C@@H]1O)N2CCN(CC2)c3cc4cc(ncc4cc3Cl)NC(=O)[C@H]5CC56CCOCC6
ACDLabs 12.01OC1COCC1(C)N1CCN(CC1)c1cc2cc(NC(=O)C3CC43CCOCC4)ncc2cc1Cl
FormulaC26 H33 Cl N4 O4
Name(1S)-N-(7-chloro-6-{4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl}isoquinolin-3-yl)-6-oxaspiro[2.5]octane-1-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8six Chain A Residue 301 [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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PDB8six Discovery of MK-1468: A Potent, Kinome-Selective, Brain-Penetrant Amidoisoquinoline LRRK2 Inhibitor for the Potential Treatment of Parkinson's Disease.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		L15 G16 E17 V23 A36 A87 G90 K132 H134 L137
Binding residue
(residue number reindexed from 1)		L8 G9 E10 V16 A29 A74 G77 K119 H121 L124
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0000077 DNA damage checkpoint signaling
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:8six, PDBe:8six, PDBj:8six
PDBsum8six
PubMed37861679
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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