Structure of PDB 5oq7 Chain A Binding Site BS01

Receptor Information
>5oq7 Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMCPENIKKEICILKML
NHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRFFH
QLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADFGLATVFRYNNRER
LLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPS
DSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKD
RWYNKPLKK
Ligand information
Ligand IDA0Q
InChIInChI=1S/C24H26N4O2/c1-27-12-14-28(15-13-27)21-9-10-23(30-18-19-6-3-2-4-7-19)22(16-21)24(29)26-20-8-5-11-25-17-20/h2-11,16-17H,12-15,18H2,1H3,(H,26,29)
InChIKeyQGEBKIOJSNPDFE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)c2ccc(OCc3ccccc3)c(c2)C(=O)Nc4cccnc4
OpenEye OEToolkits 2.0.6CN1CCN(CC1)c2ccc(c(c2)C(=O)Nc3cccnc3)OCc4ccccc4
FormulaC24 H26 N4 O2
Name5-(4-methylpiperazin-1-yl)-2-phenylmethoxy-~{N}-pyridin-3-yl-benzamide
ChEMBLCHEMBL3604124
DrugBank
ZINCZINC000166498437
PDB chain5oq7 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5oq7 Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G16 E17 V23 I68 M84 E85 A87 G90 L137
Binding residue
(residue number reindexed from 1)		G9 E10 V16 I56 M72 E73 A75 G78 L125
Annotation score1
Binding affinityMOAD: Ki=0.322uM
PDBbind-CN: -logKd/Ki=6.49,Ki=0.322uM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 H134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D118 K120 H122 N123 D136 T158
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:5oq7, PDBe:5oq7, PDBj:5oq7
PDBsum5oq7
PubMed29023112
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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