Structure of PDB 1t13 Chain C Binding Site BS01

Receptor Information
>1t13 Chain C (length=147) Species: 235 (Brucella abortus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFKIAFIQARWHADIVDEARKSFVAELAAKTGGSVEVEIFDVPGAYEIPL
HAKTLARTGRYAAIVGAAFVIDGGIYRHDFVATAVINGMMQVQLETEVPV
LSVVLTPHHFHESKEHHDFFHAHFKVKGVEAAHAALQIVSERSRIAA
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 C Residue 202 [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)		W22 G55 A56 Y57 E58 F80 V81 I82
Binding residue
(residue number reindexed from 1)		W11 G44 A45 Y46 E47 F69 V70 I71
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) R88
Catalytic site (residue number reindexed from 1) R77
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

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Molecular Function
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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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