Structure of PDB 7bjh Chain A Binding Site BS01

Receptor Information
>7bjh Chain A (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMNIKKEICILK
MLNHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRF
FHQLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNNR
ERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQ
PSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIK
KDRWYNKPLK
Ligand information
Ligand ID42C
InChIInChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11)
InChIKeyBVIAOQMSVZHOJM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1c(c2c(nc1)ncn2)N(C)C
OpenEye OEToolkits 1.5.0CN(C)c1c2c(nc[nH]2)ncn1
CACTVS 3.341CN(C)c1ncnc2nc[nH]c12
FormulaC7 H9 N5
NameN,N-dimethyl-7H-purin-6-amine
ChEMBLCHEMBL407391
DrugBank
ZINCZINC000013516321
PDB chain7bjh 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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PDB7bjh 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)		L15 A36 M84 L86 A87 L137
Binding residue
(residue number reindexed from 1)		L13 A34 M74 L76 A77 L127
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 N135 D148 T170
Catalytic site (residue number reindexed from 1) D120 K122 N125 D138 T160
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:7bjh, PDBe:7bjh, PDBj:7bjh
PDBsum7bjh
PubMed34184879
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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