Structure of PDB 2xck Chain A Binding Site BS01

Receptor Information
>2xck Chain A (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKRPEDFKFGKILGEGSFSTTVLARELATSREYAIKILEKRHIIKENKVP
YVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIG
SFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFG
TAKVLSNSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFR
AGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGY
GPLKAHPFFESVTWENLHQQTPPKLT
Ligand information
Ligand IDMH4
InChIInChI=1S/C29H33N9O/c1-19-16-20(10-11-30-19)17-31-28(39)26-24-9-4-21-18-32-29(34-25(21)27(24)37(3)35-26)33-22-5-7-23(8-6-22)38-14-12-36(2)13-15-38/h5-8,10-11,16,18H,4,9,12-15,17H2,1-3H3,(H,31,39)(H,32,33,34)
InChIKeyBMPXFYMECYEYOL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1Cc1cc(ccn1)CNC(=O)c2c3c(n(n2)C)-c4c(cnc(n4)Nc5ccc(cc5)N6CCN(CC6)C)CC3
CACTVS 3.352CN1CCN(CC1)c2ccc(Nc3ncc4CCc5c(nn(C)c5c4n3)C(=O)NCc6ccnc(C)c6)cc2
ACDLabs 10.04O=C(NCc1ccnc(c1)C)c4nn(c3c2nc(ncc2CCc34)Nc5ccc(cc5)N6CCN(C)CC6)C
FormulaC29 H33 N9 O
Name1-METHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-N-[(2-METHYLPYRIDIN-4-YL)METHYL]-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE
ChEMBLCHEMBL1169805
DrugBank
ZINCZINC000053226666
PDB chain2xck Chain A Residue 1360 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xck Structure-Based Optimization of Potent Pdk1 Inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L88 S94 A109 K111 L159 A162 G165 L212 T222 D223
Binding residue
(residue number reindexed from 1)		L13 S19 A34 K36 L84 A87 G90 L137 T147 D148
Annotation score1
Binding affinityMOAD: ic50=713nM
PDBbind-CN: -logKd/Ki=6.15,IC50=713nM
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 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2xck, PDBe:2xck, PDBj:2xck
PDBsum2xck
PubMed20621725
UniProtO15530|PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (Gene Name=PDPK1)

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