alogliptin

alogliptin [3]

linagliptin

linagliptin [3]

saxagliptin

Saxagliptin [3]

sitagliptin

Sitagliptin [3]

vildagliptin

Vildagliptin [3]

对接值

−5.793

−7.92

−6.155

−7.91

−7.498

−7.61

−7.895

−7.1

−6.176

−7.43

实验pki值 [4]

−8.5

−9

−9.2

−8.1

−7.8

与受体 相互作 用的残 基(^*为形 成氢键、 盐桥及 Pi-stacking 的部位)

HIS126

HIS126

HIS126

HIS126

TRP201

ASN710

ASN710

ASN710

ASN710^*

ASN710

ASN710

GLU205^*

GLU205^*

GLU205^*

GLU205^*

GLU205^*

GLU205^*

GLU205^*

GLU205^*

GLU205^*

GLU205^*

GLU206^*

GLU206^*

GLU206^*

GLU206^*

GLU206^*

GLU206^*

GLU206^*

GLU206^*

GLU206^*

GLU206^*

TYR662^*

TYR662^*

TYR662^*

TYR662^*

TYR662^*

TYR662^*

TYR662^*

TYR662

ASP663

ASP663

ASP663

ASP663

TYR666

TYR666^*

TYR666

TYR666

TYR666^*

TYR666^*

TYR666^*

TYR666

SER630

SER630

SER630

SER630^*

SER630

SER630^*

SER630

HIS740

HIS740

HIS740^*

HIS740

HIS740

ARG125^*

ARG125^*

ARG125

ARG125^*

ARG125^*

ARG125

ARG125

TRP629

TRP629

TYR547

TRP629

TYR547

TYR547^*

TYR547^*

TYR547^*

PHE357

TYR547^*

TYR547

TYR547

CYS551

SER552

SER209

PHE357

GLY549

PHE357

ARG669

SER209

PRO550

GLN553

VAL711

ARG669

SER552

SER209

VAL656

VAL711

PHE357^*

PHE357^*

GLY628

TYR631

PHE357^*

VAL656

PHE357^*

PHE357

GLN553

ASP545

VAL207

TYR631

SER209

TRP627

VAL207

VAL711

LYS554

TRP201

VAL656

ARG669

TRP659

TYR631

ARG358

TRP659