Structure of PDB 8r8e Chain A Binding Site BS01

Receptor Information
>8r8e Chain A (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 IDYOX
InChIInChI=1S/C14H13IN2/c15-12-7-3-6-10-11(8-16)13(17-14(10)12)9-4-1-2-5-9/h3,6-7,9,17H,1-2,4-5H2
InChIKeyBBYDGWHLEKHRAJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(c([nH]c2c(c1)I)C3CCCC3)C#N
CACTVS 3.385Ic1cccc2c1[nH]c(C3CCCC3)c2C#N
FormulaC14 H13 I N2
Name2-cyclopentyl-7-iodanyl-1~{H}-indole-3-carbonitrile
ChEMBL
DrugBank
ZINC
PDB chain8r8e 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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PDB8r8e Halogen Bonding on Water─A Drop in the Ocean?
Resolution2.22 Å
Binding residue
(original residue number in PDB)		V173 A186 K188 F238 L294 V306 D307
Binding residue
(residue number reindexed from 1)		V39 A52 K54 F104 L160 V172 D173
Annotation score1
External links
PDB RCSB:8r8e, PDBe:8r8e, PDBj:8r8e
PDBsum8r8e
PubMed39291905
UniProtQ13627|DYR1A_HUMAN Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Gene Name=DYRK1A)

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