Structure of PDB 7bkn Chain A Binding Site BS01

Receptor Information
>7bkn 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]
EDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRNIKKEICINKML
NHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFH
QLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRER
LLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPS
DSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKD
RWYNKPLKK
Ligand information
Ligand IDADE
InChIInChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
InChIKeyGFFGJBXGBJISGV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2[nH]cnc12
OpenEye OEToolkits 1.5.0c1[nH]c2c(n1)c(ncn2)N
ACDLabs 10.04n1c(c2ncnc2nc1)N
FormulaC5 H5 N5
NameADENINE
ChEMBLCHEMBL226345
DrugBankDB00173
ZINCZINC000000000882
PDB chain7bkn 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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PDB7bkn Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate.
Resolution2.74 Å
Binding residue
(original residue number in PDB)		L15 V23 A36 E85 C87 L137
Binding residue
(residue number reindexed from 1)		L9 V17 A30 E73 C75 L125
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 N135 D148 T170
Catalytic site (residue number reindexed from 1) D118 K120 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:7bkn, PDBe:7bkn, PDBj:7bkn
PDBsum7bkn
PubMed34184879
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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