Structure of PDB 3rwq Chain A Binding Site BS01

Receptor Information
>3rwq Chain A (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQPRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKE
NKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYI
RKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQI
TDFGTAKVLSPARANSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQL
VAGLPPFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRL
GCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT
Ligand information
Ligand ID3RW
InChIInChI=1S/C21H22N8O/c1-13(2)29-11-15(18-20(22)26-12-27-21(18)29)19(30)16-9-24-10-17(28-16)25-7-5-14-4-3-6-23-8-14/h3-4,6,8-13H,5,7H2,1-2H3,(H,25,28)(H2,22,26,27)
InChIKeyWMUOCKJUZCEMCY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(C)n1cc(c2c1ncnc2N)C(=O)c3cncc(n3)NCCc4cccnc4
CACTVS 3.370CC(C)n1cc(C(=O)c2cncc(NCCc3cccnc3)n2)c4c(N)ncnc14
ACDLabs 12.01O=C(c2c1c(ncnc1n(c2)C(C)C)N)c4nc(NCCc3cccnc3)cnc4
FormulaC21 H22 N8 O
Name[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[2-(pyridin-3-yl)ethyl]amino}pyrazin-2-yl)methanone
ChEMBLCHEMBL1940244
DrugBank
ZINCZINC000073221751
PDB chain3rwq Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3rwq Discovery of Novel, Potent, and Selective Inhibitors of 3-Phosphoinositide-Dependent Kinase (PDK1).
Resolution2.55 Å
Binding residue
(original residue number in PDB)		L88 G89 E90 G91 V96 A109 K111 A162 L212 T222 D223
Binding residue
(residue number reindexed from 1)		L17 G18 E19 G20 V25 A38 K40 A91 L141 T151 D152
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.46,Ki=35nM
BindingDB: Ki=35nM
Enzymatic activity
Catalytic site (original residue number in PDB) D205 K207 E209 N210 D223 T245
Catalytic site (residue number reindexed from 1) D134 K136 E138 N139 D152 T170
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:3rwq, PDBe:3rwq, PDBj:3rwq
PDBsum3rwq
PubMed22040023
UniProtO15530|PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (Gene Name=PDPK1)

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