Structure of PDB 3nuu Chain A Binding Site BS01

Receptor Information
>3nuu Chain A (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKEN
KVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIR
KIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQIT
DFGTAKVLSSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPP
FRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEME
GYGPLKAHPFFESVTWENLHQQTPPKL
Ligand information
Ligand IDJOZ
InChIInChI=1S/C9H9NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-4H,5-6H2,(H,10,11)
InChIKeyYWPMKTWUFVOFPL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2c1c(cccc1)CCN2
CACTVS 3.370O=C1NCCc2ccccc12
OpenEye OEToolkits 1.7.0c1ccc2c(c1)CCNC2=O
FormulaC9 H9 N O
Name3,4-dihydroisoquinolin-1(2H)-one
ChEMBLCHEMBL1688212
DrugBank
ZINCZINC000005603571
PDB chain3nuu Chain A Residue 361 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3nuu Aminoindazole PDK1 Inhibitors: A Case Study in Fragment-Based Drug Discovery.
Resolution1.9803 Å
Binding residue
(original residue number in PDB)		L88 A109 L159 S160 L212
Binding residue
(residue number reindexed from 1)		L16 A37 L87 S88 L140
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.77,IC50=169uM
BindingDB: IC50=169000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D205 K207 E209 N210 D223 T245
Catalytic site (residue number reindexed from 1) D133 K135 E137 N138 D151 T164
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:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:3nuu, PDBe:3nuu, PDBj:3nuu
PDBsum3nuu
PubMed24900229
UniProtO15530|PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (Gene Name=PDPK1)

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