Structure of PDB 3rcj Chain A Binding Site BS01

Receptor Information
>3rcj Chain A (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVPY
VTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIGS
FDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGT
AKVLSPESKQARANSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLV
AGLPPFRAGNEGLIFAKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLG
CEEMEGYGPLKAHPFFESVTWENLHQQTPPKL
Ligand information
Ligand ID3RC
InChIInChI=1S/C16H13N5/c1-2-5-12(6-3-1)10-21-11-15(19-20-21)14-9-18-16-13(14)7-4-8-17-16/h1-9,11H,10H2,(H,17,18)
InChIKeyZTBIRAQXLAIYLL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)Cn2cc(nn2)c3c[nH]c4c3cccn4
CACTVS 3.370C(n1cc(nn1)c2c[nH]c3ncccc23)c4ccccc4
ACDLabs 12.01n1nn(cc1c3c2cccnc2nc3)Cc4ccccc4
FormulaC16 H13 N5
Name3-(1-benzyl-1H-1,2,3-triazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
ChEMBL
DrugBank
ZINCZINC000066166983
PDB chain3rcj Chain A Residue 0 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rcj Rapid preparation of triazolyl substituted NH-heterocyclic kinase inhibitors via one-pot Sonogashira coupling-TMS-deprotection-CuAAC sequence.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		S94 V96 A109 S160 Y161 A162 L212 T222
Binding residue
(residue number reindexed from 1)		S18 V20 A33 S84 Y85 A86 L136 T146
Annotation score1
Binding affinityMOAD: ic50=0.8uM
PDBbind-CN: -logKd/Ki=6.10,IC50=0.8uM
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 T169
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:3rcj, PDBe:3rcj, PDBj:3rcj
PDBsum3rcj
PubMed21625704
UniProtO15530|PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (Gene Name=PDPK1)

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