Structure of PDB 2o6h Chain D Binding Site BS01

Receptor Information
>2o6h Chain D (length=147) Species: 29459 (Brucella melitensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAPHLLIVEARFYDDLADALLDGAKAALDEAGATYDVVTVPGALEIPATI
SFALDGADNGGTEYDGFVALGTVIRGETYHFDIVSNESCRALTDLSVEES
IAIGNGILTVENEEQAWVRARREDKDKGGFAARAALTMIGLRKKFGA
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 chain2o6h Chain D Residue 204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2o6h Structural and Kinetic Properties of Lumazine Synthase Isoenzymes in the Order Rhizobiales
Resolution2.7 Å
Binding residue
(original residue number in PDB)		F22 Y23 G52 A53 L54 E55 T82 V83 H90
Binding residue
(residue number reindexed from 1)		F12 Y13 G42 A43 L44 E45 T72 V73 H80
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) H90
Catalytic site (residue number reindexed from 1) H80
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:2o6h, PDBe:2o6h, PDBj:2o6h
PDBsum2o6h
PubMed17854827
UniProtQ8YGH2|RISB1_BRUME 6,7-dimethyl-8-ribityllumazine synthase 1 (Gene Name=ribH1)

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