Structure of PDB 3orx Chain B Binding Site BS01

Receptor Information
>3orx Chain B (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVPY
VTRERDVMSRLDHPFFVKLYFCFQDDEKLYFGLSYAKNGELLKYIRKIGS
FDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGT
AKVLSPESKQANSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAG
LPPFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCE
EMEGYGPLKAHPFFESVTWENLHQQTPPKLT
Ligand information
Ligand ID1F8
InChIInChI=1S/C12H13NO2S/c1-8-11(12(14)13-6-7-16)9-4-2-3-5-10(9)15-8/h2-5,16H,6-7H2,1H3,(H,13,14)
InChIKeyMMIVKJYKVVAJCP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c1c2ccccc2oc1C)NCCS
OpenEye OEToolkits 1.7.0Cc1c(c2ccccc2o1)C(=O)NCCS
CACTVS 3.370Cc1oc2ccccc2c1C(=O)NCCS
FormulaC12 H13 N O2 S
Name2-methyl-N-(2-sulfanylethyl)-1-benzofuran-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000064746495
PDB chain3orx Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3orx Turning a protein kinase on or off from a single allosteric site via disulfide trapping.
Resolution2.2044 Å
Binding residue
(original residue number in PDB)		R131 C148 F149 Q150 L155
Binding residue
(residue number reindexed from 1)		R55 C72 F73 Q74 L79
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D205 K207 E209 N210 D223 T245
Catalytic site (residue number reindexed from 1) D129 K131 E133 N134 D147 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:3orx, PDBe:3orx, PDBj:3orx
PDBsum3orx
PubMed21430264
UniProtO15530|PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (Gene Name=PDPK1)

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