Structure of PDB 5opv Chain A Binding Site BS01

Receptor Information
>5opv Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMENIKKEICIL
KMLNHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQR
FFHQLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNN
RERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWD
QPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDI
KKDRWYNKPLK
Ligand information
Ligand IDA3H
InChIInChI=1S/C19H16N6/c1-12-4-3-5-13(8-12)15-9-17(22-16-6-7-25(2)24-16)23-19-18(15)14(10-20)11-21-19/h3-9,11H,1-2H3,(H2,21,22,23,24)
InChIKeyIQBHNQCIUDQGPV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1ccc(Nc2cc(c3cccc(C)c3)c4c([nH]cc4C#N)n2)n1
OpenEye OEToolkits 2.0.6Cc1cccc(c1)c2cc(nc3c2c(c[nH]3)C#N)Nc4ccn(n4)C
FormulaC19 H16 N6
Name4-(3-methylphenyl)-6-[(1-methylpyrazol-3-yl)amino]-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile
ChEMBLCHEMBL3969077
DrugBank
ZINC
PDB chain5opv 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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PDB5opv Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V23 A36 M84 E85 A87 G90 L137
Binding residue
(residue number reindexed from 1)		V21 A34 M75 E76 A78 G81 L128
Annotation score1
Binding affinityMOAD: Ki=0.0515uM
PDBbind-CN: -logKd/Ki=7.29,Ki=0.0515uM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 H134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D121 K123 H125 N126 D139 T161
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:5opv, PDBe:5opv, PDBj:5opv
PDBsum5opv
PubMed29023112
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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