Structure of PDB 2pe0 Chain A Binding Site BS01

Receptor Information
>2pe0 Chain A (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENK
VPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRK
IGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITD
FGTAKVLSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFR
AGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGY
GPLKAHPFFESVTWENLHQQTPPKLT
Ligand information
Ligand ID39Z
InChIInChI=1S/C14H12N2O2/c1-8(11-3-2-6-15-11)13-10-7-9(17)4-5-12(10)16-14(13)18/h2-8,15,17H,1H3/t8-/m0/s1
InChIKeyVWQVBIPGKIAUGA-QMMMGPOBSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C2N=C1C=CC(O)=CC1=C2C(c3cccn3)C
CACTVS 3.341C[C@@H](c1[nH]ccc1)C2=C3C=C(O)C=CC3=NC2=O
CACTVS 3.341C[CH](c1[nH]ccc1)C2=C3C=C(O)C=CC3=NC2=O
OpenEye OEToolkits 1.5.0CC(c1ccc[nH]1)C2=C3C=C(C=CC3=NC2=O)O
FormulaC14 H12 N2 O2
Name5-HYDROXY-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-2-ONE
ChEMBL
DrugBankDB07033
ZINCZINC000016052361
PDB chain2pe0 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2pe0 Indolinone based phosphoinositide-dependent kinase-1 (PDK1) inhibitors. Part 1: Design, synthesis and biological activity.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		L88 A109 S160 Y161 A162 G165 L212
Binding residue
(residue number reindexed from 1)		L15 A36 S87 Y88 A89 G92 L139
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.10,IC50=80nM
Enzymatic activity
Catalytic site (original residue number in PDB) D205 K207 E209 N210 D223 T245
Catalytic site (residue number reindexed from 1) D132 K134 E136 N137 D150 T162
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
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Biological Process
External links
PDB RCSB:2pe0, PDBe:2pe0, PDBj:2pe0
PDBsum2pe0
PubMed17531483
UniProtO15530|PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (Gene Name=PDPK1)

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