Structure of PDB 1nqw Chain B Binding Site BS02

Receptor Information
>1nqw Chain B (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 ID5YL
InChIInChI=1S/C14H26N3O9P/c18-7-10(20)11(21)9(19)6-15-12-8(13(22)17-14(23)16-12)4-2-1-3-5-27(24,25)26/h9-11,18-21H,1-7H2,(H2,24,25,26)(H3,15,16,17,22,23)/t9-,10+,11-/m0/s1
InChIKeyBMATWAHJJFXMFA-AXFHLTTASA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[CH](O)[CH](O)[CH](O)CNC1=C(CCCCC[P](O)(O)=O)C(=O)NC(=O)N1
OpenEye OEToolkits 1.5.0C(CCC1=C(NC(=O)NC1=O)NCC(C(C(CO)O)O)O)CCP(=O)(O)O
CACTVS 3.341OC[C@@H](O)[C@@H](O)[C@@H](O)CNC1=C(CCCCC[P](O)(O)=O)C(=O)NC(=O)N1
ACDLabs 10.04O=C1NC(NCC(O)C(O)C(O)CO)=C(C(=O)N1)CCCCCP(=O)(O)O
OpenEye OEToolkits 1.5.0C(CCC1=C(NC(=O)NC1=O)NC[C@@H]([C@@H]([C@@H](CO)O)O)O)CCP(=O)(O)O
FormulaC14 H26 N3 O9 P
Name5-(6-D-RIBITYLAMINO-2,4(1H,3H)PYRIMIDINEDIONE-5-YL) PENTYL-1-PHOSPHONIC ACID
ChEMBL
DrugBankDB04266
ZINCZINC000003871086
PDB chain1nqw Chain B Residue 2201 [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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PDB1nqw A structure-based model of the reaction catalyzed by lumazine synthase from Aquifex aeolicus.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F22 G55 S56 W57 E58 V80 L81 I82 G84 A85 T86
Binding residue
(residue number reindexed from 1)		F22 G55 S56 W57 E58 V80 L81 I82 G84 A85 T86
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1nqw, PDBe:1nqw, PDBj:1nqw
PDBsum1nqw
PubMed12684006
UniProtO66529|RISB_AQUAE 6,7-dimethyl-8-ribityllumazine synthase (Gene Name=ribH)

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