Structure of PDB 5hng Chain A Binding Site BS01

Receptor Information
>5hng 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 ID62O
InChIInChI=1S/C11H10N4O/c1-16-7-2-3-8-10(6-7)14-11(13-8)9-4-5-12-15-9/h2-6H,1H3,(H,12,15)(H,13,14)
InChIKeyKSQSJEOPBMYGOB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc2nc([nH]c2c1)c3[nH]ncc3
ACDLabs 12.01c12c(ccc(OC)c1)nc(n2)c3ccnn3
OpenEye OEToolkits 2.0.4COc1ccc2c(c1)[nH]c(n2)c3ccn[nH]3
FormulaC11 H10 N4 O
Name6-methoxy-2-(1H-pyrazol-5-yl)-1H-benzimidazole
ChEMBLCHEMBL3815097
DrugBank
ZINC
PDB chain5hng Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5hng Discovery of novel 7-azaindoles as PDK1 inhibitors.
Resolution3.01 Å
Binding residue
(original residue number in PDB)		A109 S160 Y161 A162 G165 L212
Binding residue
(residue number reindexed from 1)		A39 S90 Y91 A92 G95 L142
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.03,IC50=93uM
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:5hng, PDBe:5hng, PDBj:5hng
PDBsum5hng
PubMed27217002
UniProtO15530|PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (Gene Name=PDPK1)

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