Structure of PDB 7zh8 Chain B Binding Site BS02

Receptor Information
>7zh8 Chain B (length=347) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEW
VAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHL
CLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSII
HCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLL
GMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHI
LDQAPKARKFFEKLPDGTWNLKKTKDGKREYKPPGTRKLHNILGVETGGP
GGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKK
Ligand information
Ligand IDIWU
InChIInChI=1S/C5H3BrN4/c6-3-1-4-5(7-2-3)9-10-8-4/h1-2H,(H,7,8,9,10)
InChIKeyYKWWQNVTTSHHGH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Brc1cnc2[nH]nnc2c1
OpenEye OEToolkits 2.0.7c1c(cnc2c1nn[nH]2)Br
FormulaC5 H3 Br N4
Name6-bromanyl-3H-[1,2,3]triazolo[4,5-b]pyridine
ChEMBLCHEMBL5206363
DrugBank
ZINCZINC000019857217
PDB chain7zh8 Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7zh8 Screening of a Halogen-Enriched Fragment Library Leads to Unconventional Binding Modes.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		K422 L423 H424 K453 L457
Binding residue
(residue number reindexed from 1)		K288 L289 H290 K319 L323
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7zh8, PDBe:7zh8, PDBj:7zh8
PDBsum7zh8
PubMed36288453
UniProtQ13627|DYR1A_HUMAN Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Gene Name=DYRK1A)

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