Structure of PDB 3orz Chain A Binding Site BS01

Receptor Information
>3orz Chain A (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENK
VPYVTRERDVMSRLDHPFFVKLYFCFQDDEKLYFGLSYAKNGELLKYIRK
IGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITD
FGTAKVLSSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPF
RAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEG
YGPLKAHPFFESVTWENLHQQTPPKLT
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 A 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 I119 C148 F149 L155
Binding residue
(residue number reindexed from 1)		K42 I45 I46 C75 F76 L82
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D205 K207 E209 N210 D223 T245
Catalytic site (residue number reindexed from 1) D132 K134 E136 N137 D150 T163
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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