Structure of PDB 1nqu Chain A Binding Site BS01

Receptor Information
>1nqu Chain A (length=154) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQIYEGKLTAEGLRFGIVASRFNHALVDRLVEGAIDCIVRHGGREEDITL
VRVPGSWEIPVAAGELARKEDIDAVIAIGVLIRGATPHFDYIASEVSKGL
ANLSLELRKPITFGVITADTLEQAIERAGTKHGNKGWEAALSAIEMANLF
KSLR
Ligand information
Ligand IDRDL
InChIInChI=1S/C11H14N4O8/c16-2-4(18)6(19)3(17)1-15-7-5(12-9(21)10(15)22)8(20)14-11(23)13-7/h3-4,6,16-19H,1-2H2,(H,12,21)(H2,13,14,20,23)/t3-,4+,6-/m0/s1
InChIKeyMIBROOURCUHKMD-RPDRRWSUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C(=O)C(=O)NC2=C1NC(=O)NC2=O
CACTVS 3.341OC[CH](O)[CH](O)[CH](O)CN1C(=O)C(=O)NC2=C1NC(=O)NC2=O
ACDLabs 10.04O=C1NC2=C(C(=O)N1)NC(=O)C(=O)N2CC(O)C(O)C(O)CO
OpenEye OEToolkits 1.5.0C(C(C(C(CO)O)O)O)N1C2=C(C(=O)NC(=O)N2)NC(=O)C1=O
OpenEye OEToolkits 1.5.0C([C@@H]([C@@H]([C@@H](CO)O)O)O)N1C2=C(C(=O)NC(=O)N2)NC(=O)C1=O
FormulaC11 H14 N4 O8
Name6,7-DIOXO-5H-8-RIBITYLAMINOLUMAZINE
ChEMBL
DrugBankDB02214
ZINCZINC000013543028
PDB chain1nqu Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1nqu A structure-based model of the reaction catalyzed by lumazine synthase from Aquifex aeolicus.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		F22 G55 S56 W57 E58 V80 L81 H88 I92
Binding residue
(residue number reindexed from 1)		F22 G55 S56 W57 E58 V80 L81 H88 I92
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) H88
Catalytic site (residue number reindexed from 1) H88
Enzyme Commision number 2.5.1.78: 6,7-dimethyl-8-ribityllumazine synthase.
Gene Ontology
Molecular Function
GO:0000906 6,7-dimethyl-8-ribityllumazine synthase activity
GO:0016740 transferase activity
Biological Process
GO:0009231 riboflavin biosynthetic process
Cellular Component
GO:0005829 cytosol
GO:0009349 riboflavin synthase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1nqu, PDBe:1nqu, PDBj:1nqu
PDBsum1nqu
PubMed12684006
UniProtO66529|RISB_AQUAE 6,7-dimethyl-8-ribityllumazine synthase (Gene Name=ribH)

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