Structure of PDB 3nuy Chain A Binding Site BS01

Receptor Information
>3nuy 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 IDJPZ
InChIInChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)
InChIKeyQMNUDYFKZYBWQX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O=C1N=CNc2ccccc12
ACDLabs 12.01O=C2N=CNc1ccccc12
OpenEye OEToolkits 1.7.0c1ccc2c(c1)C(=O)N=CN2
FormulaC8 H6 N2 O
Namequinazolin-4(1H)-one
ChEMBLCHEMBL266540
DrugBank
ZINCZINC000017970819
PDB chain3nuy Chain A Residue 370 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3nuy Aminoindazole PDK1 Inhibitors: A Case Study in Fragment-Based Drug Discovery.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		A109 S160 L212
Binding residue
(residue number reindexed from 1)		A37 S88 L140
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.46,IC50=345uM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3nuy, PDBe:3nuy, PDBj:3nuy
PDBsum3nuy
PubMed24900229
UniProtO15530|PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (Gene Name=PDPK1)

[Back to BioLiP]