Structure of PDB 3orz Chain B Binding Site BS01

Receptor Information
>3orz Chain B (length=279) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKEN
KVPYVTRERDVMSRLDHPFFVKLYFCFQDDEKLYFGLSYAKNGELLKYIR
KIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQIT
DFGTAKVLSNSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLP
PFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEM
EGYGPLKAHPFFESVTWENLHQQTPPKLT
Ligand information
Ligand ID2A2
InChIInChI=1S/C14H19ClN2OS/c15-12-3-1-4-13(11-12)16-6-8-17(9-7-16)14(18)5-2-10-19/h1,3-4,11,19H,2,5-10H2
InChIKeyZRDBMFDEDKLQCF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(cc(c1)Cl)N2CCN(CC2)C(=O)CCCS
CACTVS 3.370SCCCC(=O)N1CCN(CC1)c2cccc(Cl)c2
ACDLabs 12.01O=C(N2CCN(c1cccc(Cl)c1)CC2)CCCS
FormulaC14 H19 Cl N2 O S
Name4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutane-1-thiol
ChEMBL
DrugBank
ZINCZINC000064417382
PDB chain3orz 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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PDB3orz Turning a protein kinase on or off from a single allosteric site via disulfide trapping.
Resolution1.9995 Å
Binding residue
(original residue number in PDB)		K115 I118 C148 F149 L155
Binding residue
(residue number reindexed from 1)		K43 I46 C76 F77 L83
Annotation score1
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:3orz, PDBe:3orz, PDBj:3orz
PDBsum3orz
PubMed21430264
UniProtO15530|PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (Gene Name=PDPK1)

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