Structure of PDB 6q1b Chain A Binding Site BS04

Receptor Information
>6q1b 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 chain6q1b Chain B Residue 202 [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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PDB6q1b Crystal structure of oxidized Tn IYD bound to FMN and 3-fluoro-L-tyrosine
Resolution1.596 Å
Binding residue
(original residue number in PDB)		P38 S39 G40 N42 Y112 S116
Binding residue
(residue number reindexed from 1)		P37 S38 G39 N41 Y111 S115
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6q1b, PDBe:6q1b, PDBj:6q1b
PDBsum6q1b
PubMed
UniProtB9K712|IYD_THENN Iodotyrosine deiodinase (Gene Name=IYD)

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