Structure of PDB 3qcy Chain A Binding Site BS01

Receptor Information
>3qcy Chain A (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKEN
KVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIR
KIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQIT
DFGTAKVLSVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFR
AGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGY
GPLKAHPFFESVTWENLHQQTPPKL
Ligand information
Ligand ID3Q3
InChIInChI=1S/C22H22N8O2/c23-20-15-7-6-13(10-17(15)28-29-20)16-11-19(27-22(24)26-16)30-8-9-32-18(12-30)21(31)25-14-4-2-1-3-5-14/h1-7,10-11,18H,8-9,12H2,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t18-/m0/s1
InChIKeyNCSQDKMOKNQGSG-SFHVURJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)NC(=O)C2CN(CCO2)c3cc(nc(n3)N)c4ccc5c(c4)n[nH]c5N
OpenEye OEToolkits 1.7.0c1ccc(cc1)NC(=O)[C@@H]2C[N@@](CCO2)c3cc(nc(n3)N)c4ccc5c(c4)n[nH]c5N
CACTVS 3.370Nc1[nH]nc2cc(ccc12)c3cc(nc(N)n3)N4CCO[C@@H](C4)C(=O)Nc5ccccc5
CACTVS 3.370Nc1[nH]nc2cc(ccc12)c3cc(nc(N)n3)N4CCO[CH](C4)C(=O)Nc5ccccc5
ACDLabs 12.01O=C(Nc1ccccc1)C5OCCN(c4nc(nc(c3ccc2c(N)nnc2c3)c4)N)C5
FormulaC22 H22 N8 O2
Name(2S)-4-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-N-phenylmorpholine-2-carboxamide
ChEMBLCHEMBL1614774
DrugBank
ZINCZINC000064502324
PDB chain3qcy Chain A Residue 371 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qcy Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G91 S92 F93 V96 A109 K111 E130 L159 S160 A162 L212 T222 D223 G225 T226
Binding residue
(residue number reindexed from 1)		G19 S20 F21 V24 A37 K39 E58 L87 S88 A90 L140 T150 D151 G153 T154
Annotation score1
Binding affinityMOAD: ic50=20nM
PDBbind-CN: -logKd/Ki=7.70,IC50=20nM
BindingDB: IC50=20nM
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 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

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Molecular Function
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Biological Process
External links
PDB RCSB:3qcy, PDBe:3qcy, PDBj:3qcy
PDBsum3qcy
PubMed21341675
UniProtO15530|PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (Gene Name=PDPK1)

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