Structure of PDB 4aze Chain A Binding Site BS01

Receptor Information
>4aze Chain A (length=350) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERKVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVE
QEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFR
NHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPEL
SIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPE
VLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPP
AHILDQAPKARKFFEKLPDGTWNLKKTKDGKREYKPPGTRKLHNILGVET
GGPGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKK
Ligand information
Ligand ID3RA
InChIInChI=1S/C17H13N3O3/c21-16-13(8-11-6-7-14-15(9-11)23-10-22-14)19-17(20-16)18-12-4-2-1-3-5-12/h1-7,9H,8,10H2,(H,18,20,21)
InChIKeyZDINVWCJHPMIKS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)NC2=NC(=O)C(=N2)Cc3ccc4c(c3)OCO4
CACTVS 3.370O=C1N=C(Nc2ccccc2)N=C1Cc3ccc4OCOc4c3
ACDLabs 12.01O=C1N=C(N=C1Cc2ccc3OCOc3c2)Nc4ccccc4
FormulaC17 H13 N3 O3
Name5-(1,3-benzodioxol-5-ylmethyl)-2-(phenylamino)-4H-imidazol-4-one
ChEMBLCHEMBL1738733
DrugBank
ZINCZINC000103526435
PDB chain4aze Chain A Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4aze Selectivity, Co-Crystal Structures and Neuroprotective Properties of Leucettines, a Family of Protein Kinase Inhibitors Derived from the Marine Sponge Alkaloid Leucettamine B.
Resolution3.15 Å
Binding residue
(original residue number in PDB)		I165 F170 A186 K188 L241 L294 D307
Binding residue
(residue number reindexed from 1)		I34 F39 A55 K57 L110 L163 D176
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.11,Kd=7.8nM
BindingDB: IC50=7.6nM
Enzymatic activity
Catalytic site (original residue number in PDB) D287 K289 N292 D307 S324
Catalytic site (residue number reindexed from 1) D156 K158 N161 D176 S193
Enzyme Commision number 2.7.11.23: [RNA-polymerase]-subunit kinase.
2.7.12.1: dual-specificity kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004712 protein serine/threonine/tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0046777 protein autophosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:4aze, PDBe:4aze, PDBj:4aze
PDBsum4aze
PubMed22998443
UniProtQ13627|DYR1A_HUMAN Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Gene Name=DYRK1A)

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