Structure of PDB 4azf Chain A Binding Site BS01

Receptor Information
>4azf Chain A (length=407) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHSSGVDLGTENLYFQSMGKVKATPMTPEQAMKQYMQKLTAFEHHEIFS
YPEIYFLGLNAKKRQGMTGGPNNGGYDDDQGSYVQVPHDHVAYRYEVLKV
IGKGSFGQVVKAYDHKVHQHVALKMVRNEKRFHRQAAEEIRILEHLRKQD
KDNTMNVIHMLENFTFRNHICMTFELLSMNLYELIKKNKFQGFSLPLVRK
FAHSILQCLDALHKNRIIHCDLKPENILLKQQGRSGIKVIDFGSSCYEHQ
RVYTYIQSRFYRAPEVILGARYGMPIDMWSLGCILAELLTGYPLLPGEDE
GDQLACMIELLGMPSQKLLDASKRAKNFVSSKGYPRYCTVTTLSDVVLNG
GRSRRGKLRGPPESREWGNALKGCDDPLFLDFLKQCLEWDPAVRMTPGQA
LRHPWLR
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 chain4azf Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4azf Selectivity, Co-Crystal Structures and Neuroprotective Properties of Leucettines, a Family of Protein Kinase Inhibitors Derived from the Marine Sponge Alkaloid Leucettamine B.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		G156 F160 V163 A176 K178 L230 L231 L282 I294
Binding residue
(residue number reindexed from 1)		G102 F106 V109 A122 K124 L176 L177 L228 I240
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.35,Kd=450nM
Enzymatic activity
Catalytic site (original residue number in PDB) D275 K277 N280 D295 S312
Catalytic site (residue number reindexed from 1) D221 K223 N226 D241 S258
Enzyme Commision number 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4azf, PDBe:4azf, PDBj:4azf
PDBsum4azf
PubMed22998443
UniProtQ92630|DYRK2_HUMAN Dual specificity tyrosine-phosphorylation-regulated kinase 2 (Gene Name=DYRK2)

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