Structure of PDB 2f59 Chain E Binding Site BS01

Receptor Information
>2f59 Chain E (length=146) Species: 235 (Brucella abortus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APHLLIVEARFYDDLADALLDGAKAALDEAGATYDVVTVPGALEIPATIS
FALDGADNGGTEYDGFVALGTVIRGETYHFDIVSNESCRALTDLSVEESI
AIGNGILTVENEEQAWVHARREDKDKGGFAARAALTMIGLRKKFGA
Ligand information
Ligand IDINI
InChIInChI=1S/C9H14N4O8/c14-2-4(16)6(17)3(15)1-10-7-5(13(20)21)8(18)12-9(19)11-7/h3-4,6,14-17H,1-2H2,(H3,10,11,12,18,19)/t3-,4+,6-/m0/s1
InChIKeyKSKGHNZSCSCHEQ-RPDRRWSUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C(C(C(CO)O)O)O)NC1=C(C(=O)NC(=O)N1)[N+](=O)[O-]
OpenEye OEToolkits 1.5.0C([C@@H]([C@@H]([C@@H](CO)O)O)O)NC1=C(C(=O)NC(=O)N1)[N+](=O)[O-]
CACTVS 3.341OC[C@@H](O)[C@@H](O)[C@@H](O)CNC1=C(C(=O)NC(=O)N1)[N+]([O-])=O
ACDLabs 10.04O=C1NC(NCC(O)C(O)C(O)CO)=C(C(=O)N1)[N+]([O-])=O
CACTVS 3.341OC[CH](O)[CH](O)[CH](O)CNC1=C(C(=O)NC(=O)N1)[N+]([O-])=O
FormulaC9 H14 N4 O8
Name5-NITRO-6-RIBITYL-AMINO-2,4(1H,3H)-PYRIMIDINEDIONE
ChEMBL
DrugBankDB04162
ZINC
PDB chain2f59 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2f59 Structural and Kinetic Properties of Lumazine Synthase Isoenzymes in the Order Rhizobiales
Resolution2.3 Å
Binding residue
(original residue number in PDB)		N115 F140
Binding residue
(residue number reindexed from 1)		N104 F129
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) H90
Catalytic site (residue number reindexed from 1) H79
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:2f59, PDBe:2f59, PDBj:2f59
PDBsum2f59
PubMed17854827
UniProtQ57DY1|RISB1_BRUAB 6,7-dimethyl-8-ribityllumazine synthase 1 (Gene Name=ribH1)

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