3GXF

crystal structure of acid-beta-glucosidase with isofagomine at neutral ph

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 93
  • Norm. En. per Res.: -1.3154
• Hub Node: A(2)

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	-6.4653	-3.0552	-112.808	-122.3285	93	4	7	5651	0	16	20
A-D	-4.6219	52.9617	-178.729	-130.3892	119	3	3	9428	1	31	28
B-C	0.0	73.1656	-173.889	-100.7234	117	6	3	9301	0	30	27
B-D	0.0	0.0	-36.0519	-36.0519	34	0	1	1595	0	5	7
C-D	0.0	-2.0271	-115.716	-117.7431	92	1	8	5733	0	19	18

Interface residues

• A-B: ALA238A, ALA238B, ALA318A, ALA318B, ALA322A, ALA322B, ARG285A, ARG353A, ARG353B, ARG359B, ARG395A, ARG395B, ARG44A, ARG44B, ARG463B, ASN392B, ASN396A, ASN396B, ASP127B, ASP315A, ASP315B, ASP358A, ASP358B, CYS342A, GLN284A, GLN350B, GLN362B, GLU254A, GLU254B, GLU349A, GLU349B, GLY193B, GLY243A, GLY243B, GLY344A, HIS290A, HIS290B, LEU241A, LEU241B, LEU286A, LEU286B, LEU287A, LEU288A, LEU288B, LEU314A, LEU314B, LEU317A, LEU317B, LYS194A, LYS194B, LYS346A, LYS346B, LYS441A, LYS441B, MET361B, PHE246A, PHE246B, PHE316A, PHE316B, PHE347A, PHE347B, PHE397A, PHE397B, PRO245A, PRO245B, PRO289A, PRO289B, PRO319A, PRO319B, SER12A, SER12B, SER242A, SER242B, SER345A, SER345B, SER464B, SER465B, THR323A, THR323B, TRP312A, TRP348A, TRP348B, TYR244A, TYR244B, TYR313A, TYR313B, TYR487A, TYR487B, VAL294A, VAL294B, VAL394A, VAL394B, VAL398A
• A-D: ALA136D, ALA190A, ALA190D, ALA20A, ALA20D, ALA88A, ALA88D, ALA90D, ALA95A, ALA95D, ARG131A, ARG131D, ARG395A, ARG395D, ASN146D, ASN188A, ASN188D, ASN192A, ASN192D, ASN386A, ASN386D, ASN392A, ASN392D, ASN396A, ASN92A, ASN92D, ASP127A, ASP137A, ASP137D, ASP140D, ASP153A, ASP153D, ASP405A, ASP405D, ASP409A, ASP409D, ASP87A, ASP87D, CYS248A, GLN101D, GLN247A, GLU151A, GLU151D, GLU152A, GLU152D, GLU388A, GLU388D, GLY189A, GLY189D, GLY193A, GLY243A, GLY390A, ILE130A, ILE130D, ILE406A, ILE406D, LEU149D, LEU156A, LEU156D, LEU241A, LEU91A, LEU91D, LEU94D, LEU96A, LEU96D, LYS155A, LYS155D, LYS186A, LYS194A, LYS408A, LYS408D, PHE128A, PHE246A, PHE397D, PRO139A, PRO139D, PRO150A, PRO150D, PRO159D, PRO182D, PRO245A, PRO387A, PRO391A, PRO391D, PRO98A, PRO98D, PRO99D, SER129A, SER129D, SER148D, SER242A, SER97A, SER97D, THR132A, THR132D, THR134D, THR138A, THR138D, THR154A, THR154D, THR180D, THR183A, THR183D, THR407A, THR407D, THR410A, THR410D, TRP184A, TRP184D, TRP393A, TRP393D, TYR133A, TYR133D, TYR244A, VAL191A, VAL191D, VAL394A, VAL394D, VAL404D
• B-C: ALA136B, ALA190B, ALA190C, ALA20B, ALA20C, ALA88B, ALA88C, ALA90B, ALA95B, ALA95C, ARG131B, ARG131C, ARG395B, ARG395C, ASN146B, ASN188B, ASN188C, ASN192B, ASN192C, ASN386B, ASN386C, ASN392B, ASN392C, ASN396C, ASN92B, ASN92C, ASP127C, ASP137B, ASP137C, ASP140B, ASP153B, ASP153C, ASP405B, ASP405C, ASP409B, ASP409C, ASP87B, ASP87C, GLN101B, GLN247C, GLU151B, GLU151C, GLU152B, GLU152C, GLU388B, GLU388C, GLY189B, GLY189C, GLY193C, GLY243C, GLY390C, ILE130B, ILE130C, ILE406B, ILE406C, LEU149B, LEU149C, LEU156B, LEU156C, LEU91B, LEU91C, LEU94B, LEU96B, LEU96C, LYS155B, LYS155C, LYS186C, LYS194C, LYS408B, LYS408C, PHE128C, PHE246C, PHE397B, PRO139B, PRO139C, PRO150B, PRO150C, PRO159B, PRO182B, PRO245C, PRO387C, PRO391B, PRO391C, PRO98B, PRO98C, PRO99B, SER129B, SER129C, SER148B, SER242C, SER97B, SER97C, THR132B, THR132C, THR134B, THR138B, THR138C, THR154B, THR180B, THR183B, THR183C, THR407B, THR407C, THR410B, THR410C, TRP184B, TRP184C, TRP393B, TRP393C, TYR133B, TYR133C, TYR244C, VAL191B, VAL191C, VAL394B, VAL394C, VAL404B
• B-D: ARG353B, ARG353D, ARG395B, ARG395D, ASP405B, ASP405D, GLN350B, GLN350D, GLU388B, GLU388D, GLY10B, GLY10D, LEU354B, LEU354D, LYS408B, LYS408D, LYS7B, LYS7D, PHE347B, PHE347D, PHE9B, PHE9D, PRO387B, PRO387D, SER12B, SER12D, SER8B, SER8D, THR407B, THR407D, TYR11B, TYR11D, TYR412B, TYR412D
• C-D: ALA238C, ALA238D, ALA318C, ALA318D, ALA322C, ALA322D, ARG285C, ARG353C, ARG353D, ARG359D, ARG395C, ARG395D, ARG44D, ARG463D, ASN392D, ASN396C, ASN396D, ASP127C, ASP127D, ASP315C, ASP315D, ASP358C, ASP358D, ASP443D, CYS342C, GLN284C, GLN284D, GLN350D, GLN362D, GLU254D, GLU349C, GLU349D, GLY193D, GLY243C, GLY243D, HIS290C, HIS290D, LEU241C, LEU241D, LEU286C, LEU286D, LEU287C, LEU288C, LEU288D, LEU314D, LEU317C, LEU317D, LYS194C, LYS194D, LYS346C, LYS346D, LYS441C, LYS441D, MET361D, PHE246C, PHE246D, PHE316C, PHE316D, PHE347C, PHE347D, PHE397C, PHE397D, PRO245C, PRO245D, PRO289C, PRO289D, PRO319C, PRO319D, SER12D, SER242C, SER242D, SER345C, SER345D, SER356D, SER464D, SER465C, SER465D, THR252C, THR323C, THR323D, TRP348C, TRP348D, TYR11D, TYR244C, TYR244D, TYR313C, TYR313D, TYR487C, TYR487D, VAL394C, VAL394D, VAL398C