Structure of PDB 8r8e Chain C Binding Site BS01

Receptor Information
>8r8e 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 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 C Residue 502 [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)		K188 F238 L294 V306 D307
Binding residue
(residue number reindexed from 1)		K53 F103 L159 V171 D172
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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