Structure of PDB 3sc1 Chain A Binding Site BS01

Receptor Information
>3sc1 Chain A (length=279) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKEN
KVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIR
KIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQIT
DFGTAKVLSNSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLP
PFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEM
EGYGPLKAHPFFESVTWENLHQQTPPKLT
Ligand information
Ligand ID3S1
InChIInChI=1S/C16H13NO2/c18-10-13-3-1-2-4-14(13)11-5-6-15-12(9-11)7-8-17-16(15)19/h1-9,18H,10H2,(H,17,19)
InChIKeyUYPQNXCIONEUFC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2c3ccc(c1ccccc1CO)cc3C=CN2
OpenEye OEToolkits 1.7.2c1ccc(c(c1)CO)c2ccc3c(c2)C=CNC3=O
CACTVS 3.370OCc1ccccc1c2ccc3C(=O)NC=Cc3c2
FormulaC16 H13 N O2
Name6-[2-(hydroxymethyl)phenyl]isoquinolin-1(2H)-one
ChEMBL
DrugBank
ZINCZINC000095921371
PDB chain3sc1 Chain A Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3sc1 Novel isoquinolone PDK1 inhibitors discovered through fragment-based lead discovery.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		G89 E90 A109 S160 Y161 A162 E166 L212
Binding residue
(residue number reindexed from 1)		G17 E18 A37 S88 Y89 A90 E94 L140
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.38,IC50=41.4uM
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 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

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Molecular Function
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Biological Process
External links
PDB RCSB:3sc1, PDBe:3sc1, PDBj:3sc1
PDBsum3sc1
PubMed21779981
UniProtO15530|PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (Gene Name=PDPK1)

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