Structure of PDB 5lxc Chain A Binding Site BS01

Receptor Information
>5lxc Chain A (length=384) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PMTPEQAMKQYMQKLTAFEHHEIFSYPEIYFLGLNAKKRQGMTGGPNNGG
YDDDQGSYVQVPHDHVAYRYEVLKVIGKGSFGQVVKAYDHKVHQHVALKM
VRNEKRFHRQAAEEIRILEHLRKQDKDNTMNVIHMLENFTFRNHICMTFE
LLSMNLYELIKKNKFQGFSLPLVRKFAHSILQCLDALHKNRIIHCDLKPE
NILLKQQGRSGIKVIDFGSSCYEHQRVYTYIQSRFYRAPEVILGARYGMP
IDMWSLGCILAELLTGYPLLPGEDEGDQLACMIELLGMPSQKLLDASKRA
KNFVSSKGYPRYCTVTTLSDGSVVLNGGRSRRGKLRGPPESREWGNALKG
CDDPLFLDFLKQCLEWDPAVRMTPGQALRHPWLR
Ligand information
Ligand ID7AA
InChIInChI=1S/C17H11Cl2N5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-10-3-2-8(18)6-9(10)19/h2-7,20H,1H3,(H,21,22,23)/b20-15+
InChIKeyQSGKPYRFWJINEH-HMMYKYKNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5COC(=N)c1nc2ccc3c(c2s1)c(ncn3)Nc4ccc(cc4Cl)Cl
CACTVS 3.385COC(=N)c1sc2c(ccc3ncnc(Nc4ccc(Cl)cc4Cl)c23)n1
FormulaC17 H11 Cl2 N5 O S
Namemethyl 9-[(2,4-dichlorophenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
ChEMBL
DrugBank
ZINC
PDB chain5lxc Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5lxc An Unusual Binding Model of the Methyl 9-Anilinothiazolo[5,4-f] quinazoline-2-carbimidates (EHT 1610 and EHT 5372) Confers High Selectivity for Dual-Specificity Tyrosine Phosphorylation-Regulated Kinases.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		G156 K157 F160 V163 A176 K178 F228 L231 E279 L282 I294
Binding residue
(residue number reindexed from 1)		G77 K78 F81 V84 A97 K99 F149 L152 E200 L203 I215
Annotation score1
Binding affinityMOAD: ic50=10.8nM
PDBbind-CN: -logKd/Ki=7.97,IC50=10.8nM
Enzymatic activity
Catalytic site (original residue number in PDB) D275 K277 N280 D295 S312
Catalytic site (residue number reindexed from 1) D196 K198 N201 D216 S233
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:5lxc, PDBe:5lxc, PDBj:5lxc
PDBsum5lxc
PubMed27766861
UniProtQ92630|DYRK2_HUMAN Dual specificity tyrosine-phosphorylation-regulated kinase 2 (Gene Name=DYRK2)

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