Structure of PDB 1uu9 Chain A Binding Site BS01

Receptor Information
>1uu9 Chain A (length=277) Species: 7108 (Spodoptera frugiperda) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQPRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKE
NKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYI
RKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQI
TDFGTAKVLNSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLP
PFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEM
EGYGPLKAHPFFESVTWENLHQQTPPK
Ligand information
Ligand IDBI3
InChIInChI=1S/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29)
InChIKeyAPYXQTXFRIDSGE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)CCCN
CACTVS 3.341NCCCn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4c[nH]c5ccccc45
ACDLabs 10.04O=C5C(c2c1ccccc1nc2)=C(c4c3ccccc3n(c4)CCCN)C(=O)N5
FormulaC23 H20 N4 O2
Name3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE;
INHIBITOR OF 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE-1
ChEMBLCHEMBL270875
DrugBankDB07457
ZINCZINC000002560261
PDB chain1uu9 Chain A Residue 1370 [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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PDB1uu9 Interactions of Ly333531 and Other Bisindolyl Maleimide Inhibitors with Pdk1
Resolution1.95 Å
Binding residue
(original residue number in PDB)		L88 G89 A109 K111 L159 S160 Y161 E166 L212 T222 D223
Binding residue
(residue number reindexed from 1)		L17 G18 A38 K40 L88 S89 Y90 E95 L141 T151 D152
Annotation score1
Binding affinityMOAD: ic50=3.8uM
PDBbind-CN: -logKd/Ki=5.40,IC50=4uM
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 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:1uu9, PDBe:1uu9, PDBj:1uu9
PDBsum1uu9
PubMed14962382
UniProtO15530|PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (Gene Name=PDPK1)

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