Structure of PDB 5ho8 Chain A Binding Site BS01

Receptor Information
>5ho8 Chain A (length=279) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPQPRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIK
ENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKY
IRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQ
ITDFGTAKVLSSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGL
PPFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEE
MEGYGPLKAHPFFESVTWENLHQQTPPKL
Ligand information
Ligand ID63E
InChIInChI=1S/C15H17N5/c1-2-3-5-10-8-13(20-15(16)19-10)12-9-18-14-11(12)6-4-7-17-14/h4,6-9H,2-3,5H2,1H3,(H,17,18)(H2,16,19,20)
InChIKeyJPZHGBZYRNZXPJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCc1cc(nc(N)n1)c2c[nH]c3ncccc23
ACDLabs 12.01c3cnc1c(c(cn1)c2nc(N)nc(c2)CCCC)c3
OpenEye OEToolkits 2.0.4CCCCc1cc(nc(n1)N)c2c[nH]c3c2cccn3
FormulaC15 H17 N5
Name4-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
ChEMBLCHEMBL3814340
DrugBank
ZINCZINC000043202108
PDB chain5ho8 Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ho8 Discovery of novel 7-azaindoles as PDK1 inhibitors.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		V96 A109 Y161 A162 E209 L212 T222
Binding residue
(residue number reindexed from 1)		V26 A39 Y91 A92 E139 L142 T152
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.96,IC50=1.1uM
BindingDB: IC50=>10000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D205 K207 E209 N210 D223 T245
Catalytic site (residue number reindexed from 1) D135 K137 E139 N140 D153 T166
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:5ho8, PDBe:5ho8, PDBj:5ho8
PDBsum5ho8
PubMed27217002
UniProtO15530|PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (Gene Name=PDPK1)

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