Structure of PDB 1t13 Chain E Binding Site BS01

Receptor Information
>1t13 Chain E (length=148) Species: 235 (Brucella abortus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSFKIAFIQARWHADIVDEARKSFVAELAAKTGGSVEVEIFDVPGAYEIP
LHAKTLARTGRYAAIVGAAFVIDGGIYRHDFVATAVINGMMQVQLETEVP
VLSVVLTPHHFHESKEHHDFFHAHFKVKGVEAAHAALQIVSERSRIAA
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 chain1t13 Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1t13 Crystallographic studies on Decameric Brucella spp. Lumazine Synthase: A Novel Quaternary Arrangement Evolved for a New Function?
Resolution2.9 Å
Binding residue
(original residue number in PDB)		L112 S113
Binding residue
(residue number reindexed from 1)		L102 S103
Annotation score3
Binding affinityPDBbind-CN: -logKd/Ki=7.38,Kd=0.042uM
Enzymatic activity
Catalytic site (original residue number in PDB) R88
Catalytic site (residue number reindexed from 1) R78
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:0005737 cytoplasm
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:1t13, PDBe:1t13, PDBj:1t13
PDBsum1t13
PubMed16165152
UniProtP61711|RISB2_BRUAB 6,7-dimethyl-8-ribityllumazine synthase 2 (Gene Name=ribH2)

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