Structure of PDB 1uvr Chain A Binding Site BS01

Receptor Information
>1uvr Chain A (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPQPRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIK
ENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKY
IRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQ
ITDFGTAKVLSPARANSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQ
LVAGLPPFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKR
LGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT
Ligand information
Ligand IDBI8
InChIInChI=1S/C24H22N4O2/c1-27-13-17(15-7-2-4-9-19(15)27)21-22(24(30)26-23(21)29)18-14-28(12-6-11-25)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12,25H2,1H3,(H,26,29,30)
InChIKeyUQHKJRCFSLMWIA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cn1cc(c2c1cccc2)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)CCCN
CACTVS 3.341Cn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4cn(CCCN)c5ccccc45
ACDLabs 10.04O=C5C(c2c1ccccc1n(c2)C)=C(c4c3ccccc3n(c4)CCCN)C(=O)N5
FormulaC24 H22 N4 O2
Name3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1-METHYL-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE
ChEMBLCHEMBL269264
DrugBankDB01946
ZINCZINC000002011710
PDB chain1uvr Chain A Residue 1372 [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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PDB1uvr Interactions of Ly333531 and Other Bisindolyl Maleimide Inhibitors with Pdk1
Resolution2.81 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)		L18 G19 A39 L89 S90 Y91 E96 E139 L142 T152 D153
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.00,IC50=1uM
Enzymatic activity
Catalytic site (original residue number in PDB) D205 K207 E209 N210 D223 T245
Catalytic site (residue number reindexed from 1) D135 K137 E139 N140 D153 T171
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1uvr, PDBe:1uvr, PDBj:1uvr
PDBsum1uvr
PubMed14962382
UniProtO15530|PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (Gene Name=PDPK1)

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