Structure of PDB 5ko8 Chain A Binding Site BS02

Receptor Information
>5ko8 Chain A (length=215) Species: 760192 (Haliscomenobacter hydrossis DSM 1100) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFIPYAGAQFEPEEMLSKSAEYYQFMDHRRTVREFSNRAIPLEVIENIVM
TASTAPSGAHKQPWTFVVVSDPQIKAKIRQAAEKEEFESYNGNEWLEDLQ
PFGTDWHKPFLEIAPYLIVVFRKAYDVLPDGTQRKNYYVQESVGIACGFL
LAAIHQAGLVALTHTPSPMNFLQKILQRPENERPFLLVPVGYPAEGAMVP
DLQRKDKAAVMVVYH
Ligand information
Ligand IDIYR
InChIInChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
InChIKeyUQTZMGFTRHFAAM-ZETCQYMHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1CC(C(=O)O)N)I)O
OpenEye OEToolkits 1.5.0c1cc(c(cc1C[C@@H](C(=O)O)N)I)O
CACTVS 3.341N[C@@H](Cc1ccc(O)c(I)c1)C(O)=O
CACTVS 3.341N[CH](Cc1ccc(O)c(I)c1)C(O)=O
ACDLabs 10.04Ic1cc(ccc1O)CC(C(=O)O)N
FormulaC9 H10 I N O3
Name3-IODO-TYROSINE
ChEMBLCHEMBL479789
DrugBankDB01758
ZINCZINC000000001575
PDB chain5ko8 Chain A Residue 302 [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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PDB5ko8 Active Site Binding Is Not Sufficient for Reductive Deiodination by Iodotyrosine Deiodinase.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		E91 Y95 L107 T112 K116
Binding residue
(residue number reindexed from 1)		E86 Y90 L99 T104 K108
Annotation score5
Binding affinityMOAD: Kd=8.2uM
Enzymatic activity
Enzyme Commision number 1.21.1.1: iodotyrosine deiodinase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0140616 iodotyrosine deiodinase activity

View graph for
Molecular Function
External links
PDB RCSB:5ko8, PDBe:5ko8, PDBj:5ko8
PDBsum5ko8
PubMed28157283
UniProtF4KU78|IYD_HALH1 Iodotyrosine deiodinase (Gene Name=IYD)

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