Structure of PDB 5opu Chain A Binding Site BS01

Receptor Information
>5opu 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]
VPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMNIKKEICILK
MLNHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRF
FHQLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNNR
ERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQ
PSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIK
KDRWYNKPLKK
Ligand information
Ligand IDA3K
InChIInChI=1S/C15H12N4/c1-9-3-2-4-10(5-9)12-6-13(17)19-15-14(12)11(7-16)8-18-15/h2-6,8H,1H3,(H3,17,18,19)
InChIKeyKWTGXMXCSXFSJX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cccc(c1)c2cc(nc3c2c(c[nH]3)C#N)N
CACTVS 3.385Cc1cccc(c1)c2cc(N)nc3[nH]cc(C#N)c23
FormulaC15 H12 N4
Name6-azanyl-4-(3-methylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile
ChEMBLCHEMBL3961632
DrugBank
ZINC
PDB chain5opu 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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PDB5opu Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
Resolution1.55 Å
Binding residue
(original residue number in PDB)		V23 A36 M84 E85 A87 L137
Binding residue
(residue number reindexed from 1)		V21 A34 M74 E75 A77 L127
Annotation score1
Binding affinityMOAD: Ki=0.053uM
PDBbind-CN: -logKd/Ki=7.28,Ki=0.0530uM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 H134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D120 K122 H124 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:5opu, PDBe:5opu, PDBj:5opu
PDBsum5opu
PubMed29023112
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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