Structure of PDB 4kq6 Chain C Binding Site BS01

Receptor Information
>4kq6 Chain C (length=158) Species: 284593 (Nakaseomyces glabratus CBS 138) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QNYDGSKLRVGIIHARWNRVIIDALVKGAIDRMLSLGVKEENIIVETVPG
SFELPYGSKRFAEKQAKKGEPLDVVIPIGVLIKGSTMHFEYISDSTTQAI
MNLQDKINIPVIFGLLTCLTEEQALARAGIDEGKTMHNHGEDWGAAAVEM
ATKFGANA
Ligand information
Ligand IDDLZ
InChIInChI=1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/t7-,8+,10-/m0/s1
InChIKeySXDXRJZUAJBNFL-XKSSXDPKSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C2N=C1N(C(=C(N=C1C(=O)N2)C)C)CC(O)C(O)C(O)CO
OpenEye OEToolkits 1.5.0CC1=C(N(C2=NC(=O)NC(=O)C2=N1)C[C@@H]([C@@H]([C@@H](CO)O)O)O)C
CACTVS 3.341CC1=C(C)N(C[CH](O)[CH](O)[CH](O)CO)C2=NC(=O)NC(=O)C2=N1
OpenEye OEToolkits 1.5.0CC1=C(N(C2=NC(=O)NC(=O)C2=N1)CC(C(C(CO)O)O)O)C
CACTVS 3.341CC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)NC(=O)C2=N1
FormulaC13 H18 N4 O6
Name1-deoxy-1-(6,7-dimethyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol;
6,7-dimethyl-8-(1'-D-ribityl) lumazine
ChEMBL
DrugBank
ZINCZINC000004096380
PDB chain4kq6 Chain C Residue 204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kq6 Catalysis product captured in lumazine synthase from the fungal pathogen Candida glabrata.
Resolution2.24 Å
Binding residue
(original residue number in PDB)		W27 G60 S61 F62 E63 L91 H98
Binding residue
(residue number reindexed from 1)		W17 G50 S51 F52 E53 L81 H88
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) H98
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:0005758 mitochondrial intermembrane space
GO:0009349 riboflavin synthase complex
GO:0062040 fungal biofilm matrix

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4kq6, PDBe:4kq6, PDBj:4kq6
PDBsum4kq6
PubMed23897480
UniProtQ6FXA8

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