Structure of PDB 7bje Chain A Binding Site BS01

Receptor Information
>7bje 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]
PFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMNIKKEICILKM
LNHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRFF
HQLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNNRE
RLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQP
SDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKK
DRWYNKPLK
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 chain7bje 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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PDB7bje 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.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		V23 A36 M84 L86 A87 L137
Binding residue
(residue number reindexed from 1)		V20 A33 M73 L75 A76 L126
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 N135 D148 T170
Catalytic site (residue number reindexed from 1) D119 K121 N124 D137 T159
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:7bje, PDBe:7bje, PDBj:7bje
PDBsum7bje
PubMed34184879
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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