Structure of PDB 6q1b Chain B Binding Site BS04

Receptor Information
>6q1b Chain B (length=184) Species: 309803 (Thermotoga neapolitana DSM 4359) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLYDLAKKRKTVRRFKKEKPPLEDLIYSLKVANEAPSGMNAQPWRFLIVE
DEKLKGQIRRVCERSEKTFYENVRGRLKEWLDEKRFTWRKPFLKEAPYLL
LVFSEKSAPYSRESVWLAVGYLLLALEEKGLGSVPYTPPDFREVEKLVNT
PSELRLEVILPVGYPDDPKPKYPRNEVIVRYNTF
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)		K12 T13 R15 W82 F88 W118 V136 P137 Y138 T139 K173 Y174 R176
Binding residue
(residue number reindexed from 1)		K10 T11 R13 W80 F86 W116 V134 P135 Y136 T137 K171 Y172 R174
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
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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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