Structure of PDB 4yu2 Chain A Binding Site BS01

Receptor Information
>4yu2 Chain A (length=349) 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
ILDQAPKARKFFEKLPDGTWNLKKTKDGKREYKPPGTRKLHNILGVETGG
PGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKKT
Ligand information
Ligand ID4H5
InChIInChI=1S/C14H10ClN3O/c1-19-9-2-3-10-11-4-6-17-14(15)13(11)18(7-5-16)12(10)8-9/h2-4,6,8H,7H2,1H3
InChIKeyBKIAHCJPMJSHSQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2COc1ccc2c3ccnc(c3n(c2c1)CC#N)Cl
CACTVS 3.385COc1ccc2c(c1)n(CC#N)c3c(Cl)nccc23
ACDLabs 12.01c21ccc(cc1n(c3c2ccnc3Cl)CC#N)OC
FormulaC14 H10 Cl N3 O
Name(1-chloro-7-methoxy-9H-beta-carbolin-9-yl)acetonitrile
ChEMBLCHEMBL4283240
DrugBank
ZINCZINC000230506691
PDB chain4yu2 Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4yu2 How to Separate Kinase Inhibition from Undesired Monoamine Oxidase A Inhibition-The Development of the DYRK1A Inhibitor AnnH75 from the Alkaloid Harmine.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		F170 K188 F238 L241 L294 V306 D307
Binding residue
(residue number reindexed from 1)		F37 K55 F105 L108 L161 V173 D174
Annotation score1
Binding affinityBindingDB: IC50=181nM
Enzymatic activity
Catalytic site (original residue number in PDB) D287 K289 N292 D307 S324
Catalytic site (residue number reindexed from 1) D154 K156 N159 D174 S191
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:4yu2, PDBe:4yu2, PDBj:4yu2
PDBsum4yu2
PubMed33339338
UniProtQ13627|DYR1A_HUMAN Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Gene Name=DYRK1A)

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