Comparative Binding Analysis of Dipeptidyl Peptidase IV (DPP-4) with Antidiabetic Drugs – An Ab Initio Fragment Molecular Orbital Study - Fig 3

Sundaram Arulmozhiraja (1642486)
Naoya Matsuo (1617394)
Erika Ishitsubo (1684789)
Seiji Okazaki (2393371)
Hitoshi Shimano (3145587)
Hiroaki Tokiwa (1451071)

Publication date

November 2016

DOI

10.1371/journal.pone.0166275.g003

Abstract

Binding modes of each inhibitor [(a) sitagliptin 1; (b) linagliptin 2; (c) alogliptin 3; (d) teneligliptin 4] in the active site of DPP-4 complex structure. S2 ext. (S2 extensive) subsite constructed by Val207, Ser209, Phe357, Arg358, in yellow. S2 subsite constructed by Arg125, Phe357, Arg358, Glu205, Glu206, Arg669, in light purple. S1 subsite constructed by Ser630, Val656, Trp659, Tyr662, Tyr666, Val711, Asn710, in orange. subsite constructed by Phe357, Tyr547, Pro550, Ser630, Tyr631, Tyr666, in light green. subsite constructed by Tyr547, Trp629, Ser630, His740, in cyan.</p

Extracted data

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Comparative Binding Analysis of Dipeptidyl Peptidase IV (DPP-4) with Antidiabetic Drugs – An <i>Ab Initio</i> Fragment Molecular Orbital Study - Fig 3

Abstract

Extracted data

Comparative Binding Analysis of Dipeptidyl Peptidase IV (DPP-4) with Antidiabetic Drugs – An <i>Ab Initio</i> Fragment Molecular Orbital Study - Fig 3

Abstract

Extracted data

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