2Y5K

orally active aminopyridines as inhibitors of tetrameric fructose 1,6-bisphosphatase

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 123
  • Norm. En. per Res.: -3.5682
• Hub Node: A(3)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
A-B	-96.2574	35.8447	-693.264	-753.6767	219	29	28	27818	2	49	33
A-C	-60.4409	-83.6185	-268.359	-412.4184	123	34	4	11275	6	24	27
A-D	-29.5156	0.0	-107.678	-137.1936	69	6	12	4372	0	2	7
B-C	-23.0164	0.0	-116.952	-139.9684	70	4	11	4509	0	2	7
B-D	-64.3518	-103.7594	-270.777	-438.8882	123	31	4	11327	6	23	28
C-D	-102.9857	35.6218	-689.654	-757.018	218	34	28	27825	2	50	32

Interface residues

• A-B: ALA165B, ALA170A, ALA170B, ALA189A, ALA189B, ALA216A, ALA216B, ALA238A, ALA238B, ALA242A, ALA242B, ALA250A, ALA250B, ALA47A, ALA47B, ALA51A, ALA51B, ALA54A, ALA54B, ALA60A, ALA60B, ARG15A, ARG15B, ARG243A, ARG243B, ARG254A, ARG254B, ARG49A, ARG49B, ASN11A, ASN11B, ASN125A, ASN125B, ASN212A, ASN212B, ASN236A, ASN236B, ASP127A, ASP127B, ASP187A, ASP187B, ASP197A, ASP197B, ASP218A, ASP218B, ASP235A, ASP251A, ASP251B, ASP9A, ASP9B, CYS128A, CYS128B, CYS183A, CYS183B, GLN228A, GLN228B, GLU192A, GLU192B, GLU213A, GLU213B, GLY122A, GLY122B, GLY133A, GLY133B, GLY168A, GLY168B, GLY191A, GLY191B, GLY214A, GLY214B, GLY241A, GLY241B, GLY246A, GLY246B, GLY259A, GLY259B, GLY52A, GLY52B, GLY58A, GLY58B, GLY61A, GLY61B, HIS253A, HIS253B, HIS55A, HIS55B, ILE126A, ILE126B, ILE190A, ILE190B, ILE194A, ILE194B, ILE208A, ILE208B, ILE227A, ILE227B, ILE53A, ILE53B, ILE59A, ILE59B, LEU120A, LEU120B, LEU129A, LEU129B, LEU166A, LEU166B, LEU173A, LEU173B, LEU186A, LEU186B, LEU195A, LEU195B, LEU211A, LEU211B, LEU256A, LEU256B, LEU56A, LEU56B, LEU73A, LEU73B, LYS198A, LYS198B, LYS207A, LYS207B, LYS217A, LYS217B, LYS230A, LYS230B, LYS231A, LYS231B, LYS268B, LYS269A, LYS269B, LYS274A, LYS274B, LYS50A, LYS50B, MET172A, MET172B, MET185A, MET185B, PHE184A, PHE184B, PHE193A, PHE193B, PHE219A, PHE219B, PHE232A, PHE232B, PRO188A, PRO188B, PRO233A, PRO233B, PRO239A, PRO239B, SER123A, SER123B, SER124A, SER124B, SER131A, SER131B, SER169A, SER169B, SER210A, SER210B, SER237A, SER237B, SER247A, SER247B, SER45A, SER45B, SER46A, SER46B, THR12A, THR12B, THR171A, THR171B, THR224A, THR224B, THR255A, THR255B, TYR164A, TYR164B, TYR167A, TYR167B, TYR209A, TYR209B, TYR215A, TYR215B, TYR240A, TYR240B, TYR244A, TYR244B, TYR258A, TYR258B, TYR264A, TYR264B, TYR57A, TYR57B, VAL10A, VAL10B, VAL130A, VAL130B, VAL132A, VAL132B, VAL174A, VAL174B, VAL196A, VAL196B, VAL245A, VAL245B, VAL249A, VAL249B, VAL252A, VAL252B, VAL257A, VAL257B, VAL48A, VAL48B
• A-C: ALA189A, ALA189C, ALA40A, ALA40C, ALA43A, ALA43C, ALA47A, ALA47C, ALA51A, ALA51C, ALA90A, ALA90C, ARG15A, ARG15C, ARG22A, ARG22C, ASN11A, ASN11C, ASN35A, ASN35C, ASN83A, ASN83C, ASP187A, ASP187C, ASP9A, ASP9A5, ASP9C, CB8.17437-28.70062, CB8.39171-1.74428, CYS38A, CYS38C, GLN32A, GLN32C, GLU106A, GLU192A, GLU192C, GLU19A, GLU19C, GLU20A, GLU20C, GLU29A, GLU29C, GLY111A, GLY191A, GLY191C, GLY21C, GLY26A, GLY26C, GLY28A, GLY28C, ILE190A, ILE190C, ILE194A, ILE194C, ILE44A, ILE44C, LEU13A, LEU13C, LEU186A, LEU186C, LEU30A, LEU30C, LEU33A, LEU33C, LEU34A, LEU34C, LEU37A, LEU37C, LEU80A, LEU80C, LEU85A, LEU85C, LYS109A, LYS109C, LYS112A, LYS112C, LYS23A, LYS23C, LYS42A, LYS42C, LYS86A, LYS86C, MET18A, MET18C, MET82A, MET84A, MET84C, PHE16A, PHE16C, PHE193A, PHE193C, PHE89A, PHE89C, PRO188A, PRO188C, SER36A, SER36C, SER45A, SER45C, SER46A, SER46C, SER87A, SER87C, SER88A, SER88C, THR12A, THR12C, THR14A, THR14C, THR27A, THR27C, THR31A, THR31C, THR39A, THR39C, TYR113A, TYR113C, VAL10A, VAL10C, VAL17A, VAL17C, VAL41A, VAL41C
• A-D: ALA189A, ALA189D, ALA40A, ALA40D, ALA43A, ALA43D, ALA47A, ALA47D, ALA51A, ALA51D, ALA54A, ALA54D, ALA60A, ALA60D, ASN78A, ASN78D, ASN83A, ASN83D, ASP79A, ASP79D, CYS38A, CYS38D, GLY52A, GLY52D, GLY58A, GLY58D, GLY61A, GLY61D, HIS55A, HIS55D, ILE44A, ILE44D, ILE59A, ILE59D, LEU76A, LEU76D, LEU80A, LEU80D, LEU85A, LEU85D, LYS42A, LYS42D, LYS71A, LYS86A, LYS86D, MET82A, MET82D, MET84A, MET84D, PRO188A, PRO188D, SER36A, SER36D, SER46A, SER46D, SER77A, SER77D, SER87A, SER87D, THR39A, THR39D, TYR57A, TYR57D, VAL41A, VAL41D, VAL75A, VAL75D, VAL81A, VAL81D
• B-C: ALA189B, ALA189C, ALA40B, ALA40C, ALA43B, ALA43C, ALA47B, ALA47C, ALA51B, ALA51C, ALA54B, ALA54C, ALA60B, ALA60C, ASN78B, ASN78C, ASN83B, ASN83C, ASP79B, ASP79C, CYS38B, CYS38C, GLY52B, GLY52C, GLY58B, GLY58C, GLY61B, GLY61C, HIS55B, HIS55C, ILE44B, ILE44C, ILE59B, ILE59C, LEU76B, LEU76C, LEU80B, LEU80C, LEU85B, LEU85C, LYS42B, LYS42C, LYS71C, LYS72B, LYS86B, LYS86C, MET82B, MET82C, MET84B, MET84C, PRO188B, PRO188C, SER36B, SER36C, SER46B, SER46C, SER77B, SER77C, SER87B, SER87C, THR39B, THR39C, TYR57B, TYR57C, VAL41B, VAL41C, VAL75B, VAL75C, VAL81B, VAL81C
• B-D: ALA189B, ALA189D, ALA40B, ALA40D, ALA43B, ALA43D, ALA47B, ALA47D, ALA51B, ALA51D, ALA90B, ALA90D, ARG15B, ARG15D, ARG22B, ARG22D, ARG25B, ARG25D, ASN11B, ASN11D, ASN35B, ASN35D, ASN83B, ASN83D, ASP187B, ASP187D, ASP9B, ASP9D, CYS38B, CYS38D, GLN32B, GLN32D, GLU106B, GLU108D, GLU192B, GLU192D, GLU19B, GLU19D, GLU20B, GLU20D, GLU29B, GLU29D, GLY111B, GLY111D, GLY191B, GLY191D, GLY21B, GLY21D, GLY26B, GLY26D, GLY28B, GLY28D, ILE190B, ILE190D, ILE194B, ILE194D, ILE44B, ILE44D, LEU13B, LEU13D, LEU186B, LEU186D, LEU30B, LEU30D, LEU33B, LEU33D, LEU34B, LEU34D, LEU37B, LEU37D, LEU80B, LEU80D, LEU85B, LEU85D, LYS109B, LYS109D, LYS112B, LYS112D, LYS42B, LYS42D, LYS86B, LYS86D, MET18B, MET18D, MET82D, MET84B, MET84D, PHE16B, PHE16D, PHE193B, PHE193D, PHE89B, PHE89D, PRO188B, PRO188D, SER36B, SER36D, SER45B, SER45D, SER46B, SER46D, SER87B, SER87D, SER88B, SER88D, THR12B, THR12D, THR14B, THR14D, THR27B, THR27D, THR31B, THR31D, THR39B, THR39D, TYR113B, VAL10B, VAL10D, VAL17B, VAL17D, VAL41B, VAL41D, VAL81D
• C-D: ALA165C, ALA170C, ALA170D, ALA189C, ALA189D, ALA216C, ALA216D, ALA238C, ALA238D, ALA242C, ALA242D, ALA250C, ALA250D, ALA47C, ALA47D, ALA51C, ALA51D, ALA54C, ALA54D, ALA60C, ALA60D, ARG15C, ARG15D, ARG229D, ARG243C, ARG243D, ARG254C, ARG254D, ARG49C, ARG49D, ASN11C, ASN11D, ASN125C, ASN125D, ASN212C, ASN212D, ASN236C, ASN236D, ASP127C, ASP127D, ASP187C, ASP187D, ASP197C, ASP197D, ASP218C, ASP218D, ASP235D, ASP251C, ASP251D, ASP9C, ASP9D, CYS128C, CYS128D, CYS183C, CYS183D, GLN228C, GLN228D, GLU192C, GLU192D, GLU213C, GLU213D, GLY122D, GLY133C, GLY133D, GLY168C, GLY168D, GLY191C, GLY191D, GLY214C, GLY214D, GLY241C, GLY241D, GLY246C, GLY246D, GLY52C, GLY52D, GLY58C, GLY58D, GLY61C, GLY61D, HIS253C, HIS253D, HIS55C, HIS55D, ILE126C, ILE126D, ILE190C, ILE190D, ILE194C, ILE194D, ILE208C, ILE208D, ILE227C, ILE227D, ILE53C, ILE53D, ILE59C, ILE59D, LEU120C, LEU120D, LEU129C, LEU129D, LEU166C, LEU166D, LEU173C, LEU173D, LEU186C, LEU186D, LEU195C, LEU195D, LEU211C, LEU211D, LEU256C, LEU256D, LEU56C, LEU56D, LEU73C, LEU73D, LYS198C, LYS198D, LYS207C, LYS207D, LYS217C, LYS217D, LYS230C, LYS230D, LYS231C, LYS231D, LYS268C, LYS269C, LYS269D, LYS274C, LYS274D, LYS50C, LYS50D, MET172C, MET172D, MET185C, MET185D, PHE184C, PHE184D, PHE193C, PHE193D, PHE219C, PHE219D, PHE232C, PHE232D, PRO188C, PRO188D, PRO233C, PRO233D, PRO234D, PRO239C, PRO239D, SER123C, SER123D, SER124C, SER124D, SER131C, SER131D, SER169C, SER169D, SER210C, SER210D, SER237C, SER237D, SER247C, SER247D, SER45C, SER45D, SER46C, SER46D, THR12C, THR12D, THR171C, THR171D, THR224C, THR224D, THR255C, THR255D, TYR164C, TYR164D, TYR167C, TYR167D, TYR209C, TYR209D, TYR215C, TYR215D, TYR240C, TYR240D, TYR244C, TYR244D, TYR258C, TYR258D, TYR264C, TYR264D, TYR57C, TYR57D, VAL10C, VAL10D, VAL130C, VAL130D, VAL132C, VAL132D, VAL174C, VAL174D, VAL196C, VAL196D, VAL245C, VAL245D, VAL249C, VAL249D, VAL252C, VAL252D, VAL257C, VAL257D, VAL48C, VAL48D