Structure of PDB 8siw Chain B Binding Site BS01

Receptor Information
>8siw Chain B (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMPENIKKEICIL
KMLNHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQR
FFHQLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNN
RERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWD
QPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDI
KKDRWYNKPLKK
Ligand information
Ligand IDZXL
InChIInChI=1S/C27H32ClN5O3/c1-27(15-36-14-24(27)34)33-5-3-16(4-6-33)21-7-17-9-25(29-11-18(17)8-23(21)28)31-26(35)22-10-20(22)19-12-30-32(2)13-19/h7-9,11-13,16,20,22,24,34H,3-6,10,14-15H2,1-2H3,(H,29,31,35)/t20-,22+,24+,27-/m1/s1
InChIKeyZQNPWSJRKWOXCM-LQZFSELZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cc(cn1)[CH]2C[CH]2C(=O)Nc3cc4cc(C5CCN(CC5)[C]6(C)COC[CH]6O)c(Cl)cc4cn3
OpenEye OEToolkits 2.0.7C[C@]1(COC[C@@H]1O)N2CCC(CC2)c3cc4cc(ncc4cc3Cl)NC(=O)[C@H]5C[C@@H]5c6cnn(c6)C
OpenEye OEToolkits 2.0.7CC1(COCC1O)N2CCC(CC2)c3cc4cc(ncc4cc3Cl)NC(=O)C5CC5c6cnn(c6)C
CACTVS 3.385Cn1cc(cn1)[C@H]2C[C@@H]2C(=O)Nc3cc4cc(C5CCN(CC5)[C@]6(C)COC[C@@H]6O)c(Cl)cc4cn3
ACDLabs 12.01OC1COCC1(C)N1CCC(CC1)c1cc2cc(NC(=O)C3CC3c3cn(C)nc3)ncc2cc1Cl
FormulaC27 H32 Cl N5 O3
Name(1S,2S)-N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)-2-(1-methyl-1H-pyrazol-4-yl)cyclopropane-1-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8siw Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8siw Discovery of MK-1468: A Potent, Kinome-Selective, Brain-Penetrant Amidoisoquinoline LRRK2 Inhibitor for the Potential Treatment of Parkinson's Disease.
Resolution1.877 Å
Binding residue
(original residue number in PDB)		L15 V23 M84 A87 S88 H134 N135 L137 D148
Binding residue
(residue number reindexed from 1)		L12 V20 M75 A78 S79 H125 N126 L128 D139
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:8siw, PDBe:8siw, PDBj:8siw
PDBsum8siw
PubMed37861679
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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