Structure of PDB 5mji Chain A Binding Site BS01

Receptor Information
>5mji Chain A (length=252) Species: 1214101 (Streptomyces davaonensis JCM 4913) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALKALILNTTLRRSPSRSQTQGLIDKAVPLYEKEGIETEVVRVIDHDIEQ
EYWDDYDDWNAGEKARREDEWPWLLEKIREADILVIATPITLNMCTSAAH
VILEKLNLMDELNGDTKQFPLYNKVAGLLMCGNEDGAHHVAGTVLNNLGR
LGYSVPPNAAAYWLGPAGTGPGYIEGKGDRHFHTNKLIRFMVANTSHLAR
MLQETPYTTDLEACAQAAREESDDVFAIRVNVNTPAIRYKRFQKLGEVKV
EE
Ligand information
Ligand ID7O6
InChIInChI=1S/C17H19N4O10P/c1-7-2-9-10(3-8(7)5-22)21(15-13(18-9)16(26)20-17(27)19-15)4-11(23)14(25)12(24)6-31-32(28,29)30/h2-3,5,11-12,14,23-25H,4,6H2,1H3,(H3,20,26,27,28,29,30)/p+1/t11-,12+,14-/m1/s1
InChIKeyTZAPMZFMEMVUSE-MBNYWOFBSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1C=O)[n+](c3c(n2)C(=O)NC(=O)N3)C[C@H]([C@H]([C@H](COP(=O)(O)O)O)O)O
CACTVS 3.385Cc1cc2nc3C(=O)NC(=O)Nc3[n+](C[C@@H](O)[C@@H](O)[C@@H](O)CO[P](O)(O)=O)c2cc1C=O
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1C=O)[n+](c3c(n2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)O)O)O)O
CACTVS 3.385Cc1cc2nc3C(=O)NC(=O)Nc3[n+](C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C=O
FormulaC17 H20 N4 O10 P
Name[(2~{S},3~{R},4~{R})-5-[8-methanoyl-7-methyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-ium-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
ChEMBL
DrugBank
ZINCZINC000584905444
PDB chain5mji Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5mji The Crystal Structure of RosB: Insights into the Reaction Mechanism of the First Member of a Family of Flavodoxin-like Enzymes.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T11 R13 S19 Q20 T21 P90 I91 T92 L93 N94 C132 G133 N134 E135 D136
Binding residue
(residue number reindexed from 1)		T10 R12 S18 Q19 T20 P89 I90 T91 L92 N93 C131 G132 N133 E134 D135
Annotation score3
Enzymatic activity
Enzyme Commision number 2.6.1.114: 8-demethyl-8-aminoriboflavin-5'-phosphate synthase.
Gene Ontology
Molecular Function
GO:0008483 transaminase activity
GO:0016491 oxidoreductase activity
GO:0016740 transferase activity
Biological Process
GO:0016999 antibiotic metabolic process
GO:0017000 antibiotic biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:5mji, PDBe:5mji, PDBj:5mji
PDBsum5mji
PubMed27981706
UniProtK4REZ6|ROSB_STRDJ 8-demethyl-8-aminoriboflavin-5'-phosphate synthase (Gene Name=rosB)

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