Structure of PDB 1nqx Chain E Binding Site BS01

Receptor Information
>1nqx Chain E (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 IDRLP
InChIInChI=1S/C14H18N4O9/c19-4-7(21)10(24)6(20)3-18-11-9(12(25)17-14(27)16-11)15-5(13(18)26)1-2-8(22)23/h6-7,10,19-21,24,26H,1-4H2,(H,22,23)(H,17,25,27)/t6-,7+,10-/m0/s1
InChIKeyZUXCIPRCLKZSHS-PJKMHFRUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CC(=O)O)C1=C(N(C2=NC(=O)NC(=O)C2=N1)CC(C(C(CO)O)O)O)O
ACDLabs 10.04O=C(O)CCC=2N=C1C(=NC(=O)NC1=O)N(C=2O)CC(O)C(O)C(O)CO
OpenEye OEToolkits 1.5.0C(CC(=O)O)C1=C(N(C2=NC(=O)NC(=O)C2=N1)C[C@@H]([C@@H]([C@@H](CO)O)O)O)O
CACTVS 3.341OC[CH](O)[CH](O)[CH](O)CN1C(=C(CCC(O)=O)N=C2C(=O)NC(=O)N=C12)O
CACTVS 3.341OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C(=C(CCC(O)=O)N=C2C(=O)NC(=O)N=C12)O
FormulaC14 H18 N4 O9
Name3-(7-HYDROXY-8-RIBITYLLUMAZINE-6-YL) PROPIONIC ACID
ChEMBL
DrugBankDB04262
ZINCZINC000103555562
PDB chain1nqx 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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PDB1nqx A structure-based model of the reaction catalyzed by lumazine synthase from Aquifex aeolicus.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		F113 K135 E138
Binding residue
(residue number reindexed from 1)		F113 K135 E138
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:1nqx, PDBe:1nqx, PDBj:1nqx
PDBsum1nqx
PubMed12684006
UniProtO66529|RISB_AQUAE 6,7-dimethyl-8-ribityllumazine synthase (Gene Name=ribH)

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