Structure of PDB 5hkm Chain A Binding Site BS01

Receptor Information
>5hkm Chain A (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVP
YVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIG
SFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFG
TAKVLSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAG
NEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGYGP
LKAHPFFESVTWENLHQQTPPKL
Ligand information
Ligand ID61Y
InChIInChI=1S/C16H15N7/c1-2-11-4-14(23-16(17)22-11)13-8-19-15-12(13)3-9(5-18-15)10-6-20-21-7-10/h3-8H,2H2,1H3,(H,18,19)(H,20,21)(H2,17,22,23)
InChIKeyIVPOFDCEHKLJIL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1cc(nc(N)n1)c2c[nH]c3ncc(cc23)c4c[nH]nc4
ACDLabs 12.01c3(cnc2ncc(c1nc(N)nc(c1)CC)c2c3)c4cnnc4
OpenEye OEToolkits 2.0.4CCc1cc(nc(n1)N)c2c[nH]c3c2cc(cn3)c4c[nH]nc4
FormulaC16 H15 N7
Name4-ethyl-6-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
ChEMBLCHEMBL3813865
DrugBank
ZINCZINC000116641670
PDB chain5hkm Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5hkm Discovery of novel 7-azaindoles as PDK1 inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		V96 A109 S160 A162 G165 L212 T222
Binding residue
(residue number reindexed from 1)		V21 A34 S85 A87 G90 L137 T147
Annotation score1
Binding affinityMOAD: ic50=0.013uM
PDBbind-CN: -logKd/Ki=7.89,IC50=0.013uM
BindingDB: IC50=13nM
Enzymatic activity
Catalytic site (original residue number in PDB) D205 K207 E209 N210 D223 T245
Catalytic site (residue number reindexed from 1) D130 K132 E134 N135 D148 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:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5hkm, PDBe:5hkm, PDBj:5hkm
PDBsum5hkm
PubMed27217002
UniProtO15530|PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (Gene Name=PDPK1)

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