Structure of PDB 7fht Chain B Binding Site BS01

Receptor Information
>7fht Chain B (length=341) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQE
WVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNH
LCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSI
IHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVL
LGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAH
ILDQAPKARKFFEKLPDGTWNLKKEYKPPGTRKLHNILGVETGGPGGRRA
GESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFK
Ligand information
Ligand ID4WD
InChIInChI=1S/C13H9NO2S2/c1-3-9-6-8(4-5-10(9)16-2)7-11-12(15)14-13(17)18-11/h1,4-7H,2H3,(H,14,15,17)/b11-7-
InChIKeyRTWZVEFITSUGJS-XFFZJAGNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1C#C)C=C2C(=O)NC(=S)S2
CACTVS 3.385COc1ccc(\C=C2/SC(=S)NC2=O)cc1C#C
CACTVS 3.385COc1ccc(C=C2SC(=S)NC2=O)cc1C#C
OpenEye OEToolkits 2.0.7COc1ccc(cc1C#C)/C=C\2/C(=O)NC(=S)S2
FormulaC13 H9 N O2 S2
Name(5~{Z})-5-[(3-ethynyl-4-methoxy-phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
ChEMBL
DrugBank
ZINC
PDB chain7fht Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7fht Structure-activity relationship for the folding intermediate-selective inhibition of DYRK1A.
Resolution2.68 Å
Binding residue
(original residue number in PDB)		I165 F170 A186 K188 F238 E239 L241 L294 D307
Binding residue
(residue number reindexed from 1)		I32 F37 A53 K55 F105 E106 L108 L161 D174
Annotation score1
Enzymatic activity
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7fht, PDBe:7fht, PDBj:7fht
PDBsum7fht
PubMed34742017
UniProtQ13627|DYR1A_HUMAN Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Gene Name=DYRK1A)

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