Structure of PDB 7bjd Chain A Binding Site BS01

Receptor Information
>7bjd Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRENIKKEIC
ILKMLNHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDA
QRFFHQLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRY
NNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELP
WDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIP
DIKKDRWYNKPLK
Ligand information
Ligand IDTVT
InChIInChI=1S/C14H16F3N7/c1-8-10(6-24(23-8)13(2,3)7-18)21-12-20-5-9(14(15,16)17)11(19-4)22-12/h5-6H,1-4H3,(H2,19,20,21,22)
InChIKeyZPPUMAMZIMPJGP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cn(n1)C(C)(C)C#N)Nc2ncc(c(n2)NC)C(F)(F)F
CACTVS 3.385CNc1nc(Nc2cn(nc2C)C(C)(C)C#N)ncc1C(F)(F)F
FormulaC14 H16 F3 N7
Name2-methyl-2-(3-methyl-4-{[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1H-pyrazol-1-yl)propanenitrile;
2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
ChEMBLCHEMBL3122113
DrugBank
ZINCZINC000103260600
PDB chain7bjd 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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PDB7bjd 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.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L15 A36 M84 A87 G90 L137
Binding residue
(residue number reindexed from 1)		L13 A34 M77 A80 G83 L130
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 N135 D148 T170
Catalytic site (residue number reindexed from 1) D123 K125 N128 D141 T163
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:7bjd, PDBe:7bjd, PDBj:7bjd
PDBsum7bjd
PubMed34184879
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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