Structure of PDB 1uu7 Chain A Binding Site BS01

Receptor Information
>1uu7 Chain A (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKEN
KVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIR
KIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQIT
DFGTAKVLSPRANSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVA
GLPPFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGC
EEMEGYGPLKAHPFFESVTWENLHQQTPPKL
Ligand information
Ligand IDBI2
InChIInChI=1S/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)/t17-/m1/s1
InChIKeyLBFDERUQORUFIN-QGZVFWFLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[N@@]1CCC[C@@H]1CCn2cc(c3c2cccc3)C4=C(C(=O)NC4=O)c5c[nH]c6c5cccc6
CACTVS 3.341CN1CCC[C@@H]1CCn2cc(c3ccccc23)C4=C(C(=O)NC4=O)c5c[nH]c6ccccc56
ACDLabs 10.04O=C3C(c2c1ccccc1nc2)=C(C(=O)N3)c4c6ccccc6n(c4)CCC5N(C)CCC5
OpenEye OEToolkits 1.5.0CN1CCCC1CCn2cc(c3c2cccc3)C4=C(C(=O)NC4=O)c5c[nH]c6c5cccc6
CACTVS 3.341CN1CCC[CH]1CCn2cc(c3ccccc23)C4=C(C(=O)NC4=O)c5c[nH]c6ccccc56
FormulaC27 H26 N4 O2
Name3-(1H-INDOL-3-YL)-4-(1-{2-[(2S)-1-METHYLPYRROLIDINYL]ETHYL}-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE
ChEMBL
DrugBankDB07456
ZINCZINC000002560260
PDB chain1uu7 Chain A Residue 1364 [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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PDB1uu7 Interactions of Ly333531 and Other Bisindolyl Maleimide Inhibitors with Pdk1
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L88 G89 A109 L159 S160 Y161 E166 E209 L212 T222 D223
Binding residue
(residue number reindexed from 1)		L16 G17 A37 L87 S88 Y89 E94 E137 L140 T150 D151
Annotation score1
Binding affinityMOAD: ic50=14uM
PDBbind-CN: -logKd/Ki=4.85,IC50=14uM
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 T168
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
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Biological Process
External links
PDB RCSB:1uu7, PDBe:1uu7, PDBj:1uu7
PDBsum1uu7
PubMed14962382
UniProtO15530|PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (Gene Name=PDPK1)

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