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Structure of PDB 9emu Chain C Binding Site BS03

Receptor Information
>9emu Chain C (length=227) Species: 348043 (Streptomyces davaonensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHPQFEKIEGRMSDGRESFLEVMRSVYERYLVGVPGVSEVWLIRHADSYT
GLEDYDGDPRDPALSEKGRAQARLLAARLAGVPLHGVWASGAHRAQQTAS
AVAAEHGLRVRTDARLREVRTNWDDGRPSELKPHGVYPFPEPEKEVAERM
RTAVTAAVAATPPAPDGTTRVAVVGHDSALVILMGSLMNLGWGQLDMILP
LTSVSVLAVKDERMVVRSIGDATHLAA
Ligand information
Ligand IDRS3
InChIInChI=1S/C18H23N5O6/c1-8-4-9-11(5-10(8)22(2)3)23(6-12(25)15(27)13(26)7-24)16-14(19-9)17(28)21-18(29)20-16/h4-5,12-13,15,24-27H,6-7H2,1-3H3,(H,21,28,29)/t12-,13+,15-/m0/s1
InChIKeyIGQLDUYTWDABFK-GUTXKFCHSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C2N=C1N(c3cc(N(C)C)c(cc3N=C1C(=O)N2)C)CC(O)C(O)C(O)CO
CACTVS 3.341CN(C)c1cc2N(C[CH](O)[CH](O)[CH](O)CO)C3=NC(=O)NC(=O)C3=Nc2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1N(C)C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
CACTVS 3.341CN(C)c1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=Nc2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1N(C)C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
FormulaC18 H23 N5 O6
Name1-deoxy-1-[8-(dimethylamino)-7-methyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl]-D-ribitol;
Roseoflavin
ChEMBL
DrugBank
ZINCZINC000035653106
PDB chain9emu Chain D Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB9emu The Phosphatase RosC from Streptomyces davaonensis is Used for Roseoflavin Biosynthesis and has Evolved to Largely Prevent Dephosphorylation of the Important Cofactor Riboflavin-5'-phosphate.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		M12 V15 Y16 Y19
Binding residue
(residue number reindexed from 1)		M23 V26 Y27 Y30
Annotation score1
External links

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