Structure of PDB 5yak Chain B Binding Site BS02

Receptor Information
>5yak Chain B (length=218) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VEHIPFSHNHYPEKEMVKRSQEFYELLNKRRSVRFISNEQVPMEVIDNVI
RTAGTAPSGAHTEPWTFVVVKDPDVKHKIRKIIEEEEEINYMKRMGHRWV
TDLKKLRTNWIKEYLDTAPILILIFKQVHGFANGKKKVHYYNEISVSIAC
GILLAALQNAGLVTVTTAPLNCGPRLRVLLGRPAHEKLLMLLPVGYPSKE
ATVPDLKRKPLDQIMVTV
Ligand information
Ligand IDYOF
InChIInChI=1S/C9H10FNO3/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
InChIKeyVIIAUOZUUGXERI-ZETCQYMHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](Cc1ccc(O)c(F)c1)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(c(cc1CC(C(=O)O)N)F)O
CACTVS 3.341N[C@@H](Cc1ccc(O)c(F)c1)C(O)=O
ACDLabs 10.04Fc1cc(ccc1O)CC(C(=O)O)N
OpenEye OEToolkits 1.5.0c1cc(c(cc1C[C@@H](C(=O)O)N)F)O
FormulaC9 H10 F N O3
Name3-FLUOROTYROSINE
ChEMBLCHEMBL1236909
DrugBankDB04436
ZINCZINC000000119457
PDB chain5yak Chain B 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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PDB5yak Redox control of iodotyrosine deiodinase
Resolution2.3 Å
Binding residue
(original residue number in PDB)		E157 Y161 L173 L176 K182
Binding residue
(residue number reindexed from 1)		E87 Y91 L103 L106 K112
Annotation score3
Binding affinityMOAD: Kd=1.5uM
Enzymatic activity
Enzyme Commision number 1.21.1.1: iodotyrosine deiodinase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:5yak, PDBe:5yak, PDBj:5yak
PDBsum5yak
PubMed30052294
UniProtQ6PHW0|IYD1_HUMAN Iodotyrosine deiodinase 1 (Gene Name=IYD)

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