Structure of PDB 5ho7 Chain A Binding Site BS01

Receptor Information
>5ho7 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]
PPQPRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIK
ENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKY
IRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQ
ITDFGTAKVLSPSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAG
LPPFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCE
EMEGYGPLKAHPFFESVTWENLHQQTPPKLT
Ligand information
Ligand ID63L
InChIInChI=1S/C6H9N5O2S/c1-14-5-2(4(8)12)3(7)11(10-5)6(9)13/h7H2,1H3,(H2,8,12)(H2,9,13)
InChIKeyTUVCBRIDRHWVLF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CSc1c(c(n(n1)C(=O)N)N)C(=O)N
ACDLabs 12.01c1(c(n(C(N)=O)nc1SC)N)C(=O)N
CACTVS 3.385CSc1nn(C(N)=O)c(N)c1C(N)=O
FormulaC6 H9 N5 O2 S
Name5-amino-3-(methylsulfanyl)-1H-pyrazole-1,4-dicarboxamide;
5-Amino-3-methylsulfanyl-pyrazole-1,4-dicarboxylicacid diamide
ChEMBLCHEMBL3814512
DrugBank
ZINCZINC000584905312
PDB chain5ho7 Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ho7 Discovery of novel 7-azaindoles as PDK1 inhibitors.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L88 V143 L159 Y161 L212 T222
Binding residue
(residue number reindexed from 1)		L18 V73 L89 Y91 L142 T152
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.77,IC50=17uM
BindingDB: IC50=17000nM
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 T167
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:5ho7, PDBe:5ho7, PDBj:5ho7
PDBsum5ho7
PubMed27217002
UniProtO15530|PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (Gene Name=PDPK1)

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