Structure of PDB 7zh8 Chain C Binding Site BS01

Receptor Information
>7zh8 Chain C (length=346) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWV
AIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLC
LVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIH
CDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLG
MPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHIL
DQAPKARKFFEKLPDGTWNLKKTKDGKREYKPPGTRKLHNILGVETGGPG
GRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKK
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 C 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)		K188 F238 V306 D307
Binding residue
(residue number reindexed from 1)		K53 F103 V171 D172
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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