Structure of PDB 3qcq Chain A Binding Site BS01

Receptor Information
>3qcq 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 ID3Q0
InChIInChI=1S/C13H15N7/c1-2-16-11-6-9(17-13(15)18-11)7-3-4-8-10(5-7)19-20-12(8)14/h3-6H,2H2,1H3,(H3,14,19,20)(H3,15,16,17,18)
InChIKeyRIXHCYHQTKRWDU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCNc1cc(nc(n1)N)c2ccc3c(c2)n[nH]c3N
CACTVS 3.370CCNc1cc(nc(N)n1)c2ccc3c(N)[nH]nc3c2
ACDLabs 12.01n1c2cc(ccc2c(N)n1)c3nc(nc(NCC)c3)N
FormulaC13 H15 N7
Name6-(3-amino-2H-indazol-6-yl)-N~4~-ethylpyrimidine-2,4-diamine
ChEMBLCHEMBL1614771
DrugBank
ZINCZINC000064502323
PDB chain3qcq Chain A Residue 370 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qcq Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors.
Resolution2.501 Å
Binding residue
(original residue number in PDB)		V96 A109 K111 S160 A162 L212 T222 D223
Binding residue
(residue number reindexed from 1)		V24 A37 K39 S88 A90 L140 T150 D151
Annotation score1
Binding affinityMOAD: ic50=0.158uM
PDBbind-CN: -logKd/Ki=6.80,IC50=0.158uM
BindingDB: IC50=158nM
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:3qcq, PDBe:3qcq, PDBj:3qcq
PDBsum3qcq
PubMed21341675
UniProtO15530|PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (Gene Name=PDPK1)

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