Structure of PDB 2xch Chain A Binding Site BS01

Receptor Information
>2xch 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]
QPRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKEN
KVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIR
KIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQIT
DFGTAKVLSNSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLP
PFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEM
EGYGPLKAHPFFESVTWENLHQQTPPKLT
Ligand information
Ligand IDCKG
InChIInChI=1S/C22H25N7O/c23-21(30)19-17-7-6-15-12-25-22(26-16-4-2-1-3-5-16)27-18(15)20(17)29(28-19)13-14-8-10-24-11-9-14/h2-5,12,14,24H,1,6-11,13H2,(H2,23,30)
InChIKeyNJZDNEMNAJYOMW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352NC(=O)c1nn(CC2CCNCC2)c3c1CCc4cnc(N=C5C=CCC=C5)nc34
ACDLabs 10.04O=C(N)c4nn(c3c2nc(/N=C1\C=CCC=C1)ncc2CCc34)CC5CCNCC5
OpenEye OEToolkits 1.6.1c1c2c(nc(n1)N=C3C=CCC=C3)-c4c(c(nn4CC5CCNCC5)C(=O)N)CC2
FormulaC22 H25 N7 O
Name8-(CYCLOHEXA-2,5-DIEN-1-YLIDENEAMINO)-1-(PIPERIDIN-4-YLMETHYL)-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE
ChEMBL
DrugBank
ZINCZINC000058660898
PDB chain2xch Chain A Residue 1360 [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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PDB2xch Structure-Based Optimization of Potent Pdk1 Inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L88 V96 A109 K111 L159 Y161 A162 G165 E166 E209 L212 T222
Binding residue
(residue number reindexed from 1)		L16 V24 A37 K39 L87 Y89 A90 G93 E94 E137 L140 T150
Annotation score1
Binding affinityMOAD: ic50=374nM
PDBbind-CN: -logKd/Ki=6.43,IC50=374nM
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 T165
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:2xch, PDBe:2xch, PDBj:2xch
PDBsum2xch
PubMed20621725
UniProtO15530|PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (Gene Name=PDPK1)

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