Structure of PDB 4jin Chain A Binding Site BS01

Receptor Information
>4jin Chain A (length=254) Species: 224325 (Archaeoglobus fulgidus DSM 4304) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKIESYLDKLRIKEKDGEERKIYAEVLDGRTLKTLYKLSAKGYITAMGGV
ISTGKEANVFYADGVFDGKPVAMAVKIYRIETSEFDKMDEYLYGDERFDM
RRISPKEKVFIWTEKEFRNLERAKEAGVSVPQPYTYMKNVLLMEFIGEDE
LPAPTLVELGRELKELDVEGIFNDVVENVKRLYQEAELVHADLSEYNIMY
IDKVYFIDMGQAVTLRHPMAESYLERDVRNIIRFFSKYGVKADFEEMLKE
VKGE
Ligand information
Ligand ID1L7
InChIInChI=1S/C16H13N3O/c17-11-15(10-13-6-8-18-9-7-13)16(20)19-12-14-4-2-1-3-5-14/h1-10H,12H2,(H,19,20)/b15-10+
InChIKeyJGNYTGFSGUFNSH-XNTDXEJSSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O=C(NCc1ccccc1)C(=Cc2ccncc2)C#N
OpenEye OEToolkits 1.7.6c1ccc(cc1)CNC(=O)/C(=C/c2ccncc2)/C#N
ACDLabs 12.01N#C/C(C(=O)NCc1ccccc1)=C\c2ccncc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)CNC(=O)C(=Cc2ccncc2)C#N
CACTVS 3.370O=C(NCc1ccccc1)/C(=C/c2ccncc2)C#N
FormulaC16 H13 N3 O
Name(2E)-N-benzyl-2-cyano-3-(pyridin-4-yl)prop-2-enamide
ChEMBL
DrugBank
ZINCZINC000001001398
PDB chain4jin Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jin Development of novel molecular probes of the Rio1 atypical protein kinase.
Resolution2.095 Å
Binding residue
(original residue number in PDB)		S56 A78 K80 E148 F149 I150 I211 D212
Binding residue
(residue number reindexed from 1)		S52 A74 K76 E144 F145 I146 I207 D208
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.64,Kd=2.28uM
Enzymatic activity
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
GO:0016787 hydrolase activity
GO:0044024 histone H2AS1 kinase activity
GO:0046872 metal ion binding
GO:0106310 protein serine kinase activity
Biological Process
GO:0006338 chromatin remodeling
GO:0006468 protein phosphorylation
GO:0016310 phosphorylation

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4jin, PDBe:4jin, PDBj:4jin
PDBsum4jin
PubMed23523885
UniProtO28471|RIO1_ARCFU RIO-type serine/threonine-protein kinase Rio1 (Gene Name=rio1)

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