BioMed Research International / 2017 / Article / Tab 4

Research Article

Application of the Subtractive Genomics and Molecular Docking Analysis for the Identification of Novel Putative Drug Targets against Salmonella enterica subsp. enterica serovar Poona

Table 4

Lowest docking energies and important residues of the binding site observed to be interactive with the ligands.

Protein name or names of molecules UDP-N-Acetylglucosamine O-acyltransferaseUDP-3-O-[3-Hydroxymyristoyl] N-acetyl glucosamine deacetylase3-Deoxy-manno-octulosonate cytidylyltransferasePhosphate regulon response regulator OmpRNitrogen regulation sensor histidine kinase GlnLChemotaxis family, response regulator CheB

UniProt ID of the database targetO25927P47205P44490O32393Q9X180Q9A5I5

% identity42.68857.23763.85539.51630.0037.273

Possible drugD-Tartaric acid. (2R)-N-Hydroxy-3-naphthalen-2-yl-2-[(naphthalen-2-ylsulfonyl)amino]propanamideCmp-2-Keto-3-Deoxy-Octulosonic AcidHeparin disaccharide Iii-SEthylmercurithiosalicylic acidGuanosine-5′-Monophosphate

DrugBank IDDB01694DB07861DB04482DB02353DB02731DB01972

Being used againstHelicobacter pyloriPseudomonas aeruginosaHaemophilus influenzaeArthrospira platensisThermotoga maritimaCaulobacter crescentus

Binding affinity of the drug with potential target (kcal/mol)−4.4−9.8−10.4−9.0−4.8−7.2

Binding affinity of the drug with database target Kcal/mol−4.8−9.2−8.2−9.9−4.3−6.2

Associated amino acid residues present in the database target binding pocketGly(48), Gly(65), Glu(76)Leu(18), Met(62), Glu(77), His(78), Thr (190), Ile(197), Ala(206), Ala(214), His(237), Asp(241), His(264)Gly(75), Thr(76), Asn(96), Gln(98), His(185), Gly(187), Tyr(189), Leu(213), Glu(214), Gln(215)Asp(1017), Phe(1021), Thr(1022), Val(1059), Glu(1153)Asp(464), Glu(467), Tyr(487), Phe(489)Asp(41), Arg(114), Gly(137), Tyr(143), Glu(144)

Associated amino acid residues present in the potential target binding pocketSer(0), Gly(17), Ser(19), Glu(37), Pro(34), His(35)Leu(18), Leu(62), Glu(78), Phe(161), Phe(192), Phe(194), Ile(198), Cys(207), Ala(215), His(265)Pro(8), Arg(10), Arg(15), Ser(74), Gly(75), Gln(98), Asp(100), Arg(164), His(181), Gly(183), Tyr(185), Met(208), Glu(210), Gln(211)Arg(119), Arg(121), Asp(160), Val(182), Gly(184), Arg(186)Phe(483), Asn(485), Pro(752)Glu(125), Lys(126), Ser(164), Arg(255), Arg(257)

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