Structure of PDB 5opr Chain A Binding Site BS01

Receptor Information
>5opr Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDNIKKEICILKML
NHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRFFH
QLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNNRER
LLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPS
DSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKD
RWYNKPLK
Ligand information
Ligand IDA3E
InChIInChI=1S/C21H26N6O/c1-15(2)27-14-20(24-25-27)19-11-18(12-23-21(19)22)17-5-3-16(4-6-17)13-26-7-9-28-10-8-26/h3-6,11-12,14-15H,7-10,13H2,1-2H3,(H2,22,23)
InChIKeyCFVWLNQPGCBNKV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)n1cc(nn1)c2cc(cnc2N)c3ccc(cc3)CN4CCOCC4
CACTVS 3.385CC(C)n1cc(nn1)c2cc(cnc2N)c3ccc(CN4CCOCC4)cc3
FormulaC21 H26 N6 O
Name5-[4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yl-1,2,3-triazol-4-yl)pyridin-2-amine
ChEMBLCHEMBL3971067
DrugBank
ZINC
PDB chain5opr 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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PDB5opr Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
Resolution1.95 Å
Binding residue
(original residue number in PDB)		L15 A36 M84 L86 A87 G90 L137
Binding residue
(residue number reindexed from 1)		L12 A33 M72 L74 A75 G78 L125
Annotation score1
Binding affinityMOAD: Ki=2.56uM
PDBbind-CN: -logKd/Ki=5.59,Ki=2.56uM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 H134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D118 K120 H122 N123 D136 T158
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5opr, PDBe:5opr, PDBj:5opr
PDBsum5opr
PubMed29023112
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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