Structure of PDB 6tyk Chain A Binding Site BS01

Receptor Information
>6tyk Chain A (length=185) Species: 309803 (Thermotoga neapolitana DSM 4359) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KMLYDLAKKRKTVRRFKKEKPPLEDLIYSLKVANEAPSGMNAQPWRFLIV
EDEKLKGQIRRVCERSEKTFYENVRGRLKEWLDEKRFTWRKPFLKEAPYL
LLVFSEKSAPYSRESVWLAVGYLLLALEEKGLGSVPYTPPDFREVEKLVN
TPSELRLEVILPVGYPDDPKPKYPRNEVIVRYNTF
Ligand information
Ligand IDFMN
InChIInChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain6tyk Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6tyk Structure of Tn IYD bound in the semiquinone form bound to FMN and 3-iodo-L-tyrosine
Resolution1.35 Å
Binding residue
(original residue number in PDB)		K12 T13 R15 W82 W118 P137 Y138 T139 K173 Y174 R176
Binding residue
(residue number reindexed from 1)		K11 T12 R14 W81 W117 P136 Y137 T138 K172 Y173 R175
Annotation score1
Enzymatic activity
Enzyme Commision number 1.21.1.1: iodotyrosine deiodinase.
Gene Ontology
Molecular Function
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0072545 L-tyrosine binding
GO:0140616 iodotyrosine deiodinase activity
Biological Process
GO:0006570 tyrosine metabolic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6tyk, PDBe:6tyk, PDBj:6tyk
PDBsum6tyk
PubMed
UniProtB9K712|IYD_THENN Iodotyrosine deiodinase (Gene Name=IYD)

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