3THD

crystal structure of human beta-galactosidase in complex with 1- deoxygalactonojirimycin

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 93
  • Norm. En. per Res.: -2.4597
• 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	-9.2081	-63.1626	-38.2968	-110.6675	90	0	0	2552	4	26	33
A-C	-30.556	-28.3577	-149.266	-208.1797	88	4	0	6183	3	25	23
A-D	-8.7108	42.8245	-216.072	-181.9583	95	5	2	9189	0	12	12
B-C	-14.0371	17.2231	-210.952	-207.7661	95	8	2	9287	0	12	12
B-D	-23.5007	-53.2025	-152.052	-228.7553	93	4	0	6340	5	25	22
C-D	0.0	-1.6378	-12.872	-14.5098	25	0	0	689	0	6	6

Interface residues

• A-B: ALA612A, ALA612B, ARG109A, ARG109B, ARG530A, ARG530B, ARG62A, ARG62B, ASN176A, ASP103A, ASP103B, ASP564A, ASP564B, GLN29B, GLN567A, GLN567B, GLN605A, GLN605B, GLN95A, GLN95B, GLN97A, GLN97B, GLU100A, GLU100B, GLU105A, GLU105B, GLU113A, GLU113B, GLY163A, GLY163B, GLY177A, GLY526A, GLY526B, GLY528A, GLY528B, GLY561A, GLY561B, GLY94A, GLY94B, HIS209A, HIS209B, HIS210A, HIS210B, ILE562A, ILE562B, LEU172A, LEU565A, LEU565B, LYS160A, LYS160B, LYS168A, LYS168B, LYS170A, LYS170B, MET609A, MET609B, PHE63A, PHE63B, PHE98A, PHE98B, PRO167A, PRO167B, PRO171A, PRO171B, PRO367A, PRO367B, PRO370A, PRO370B, PRO563A, PRO563B, PRO566A, PRO566B, PRO613A, PRO613B, SER560A, SER560B, SER611A, SER611B, SER99A, SER99B, THR610A, THR610B, TRP527A, TRP527B, TYR106A, TYR106B, TYR96A, TYR96B, VAL164A, VAL164B
• A-C: ALA387A, ALA388A, ALA612C, ARG109C, ARG419A, ARG521A, ARG521C, ARG530A, ARG62C, ASN555A, ASN584C, ASN614C, ASP101C, ASP103C, ASP390A, ASP515A, ASP518A, ASP518C, ASP564C, ASP568C, CYS393A, GLN567C, GLN605C, GLU100C, GLU105C, GLU113C, GLU380A, GLY396A, GLY470A, GLY525A, GLY525C, GLY526A, GLY526C, GLY528A, GLY561C, GLY585C, HIS523A, HIS523C, HIS529A, HIS606C, ILE391A, ILE398A, ILE558C, ILE562C, ILE607C, LEU382A, LEU389A, LEU392A, LEU524A, LEU524C, LEU565C, LEU608C, LYS371C, LYS381A, LYS383A, LYS399A, LYS66C, MET553A, MET609C, PHE372C, PHE512A, PHE586C, PHE63C, PHE98C, PRO370C, PRO394A, PRO394C, PRO397A, PRO559C, PRO563C, PRO566C, PRO613A, PRO613C, SER395A, SER522A, SER522C, SER560C, SER611C, SER99C, THR369C, THR510A, THR610C, THR615C, TRP527A, TRP527C, TYR106C, TYR374C, TYR64C
• A-D: ALA373A, ALA373D, ARG62A, ARG62D, ARG68A, ARG68D, ASP564A, ASP564D, ASP568A, ASP568D, ASP67A, ASP67D, GLN567A, GLN567D, GLN605A, GLN605D, GLU113D, GLY363A, GLY363D, GLY375A, GLY375D, GLY561A, GLY561D, HIS606A, HIS606D, ILE365A, ILE365D, ILE558A, ILE558D, ILE562A, ILE562D, LEU110A, LEU110D, LEU114A, LEU114D, LEU343A, LEU343D, LEU565A, LEU565D, LEU69A, LEU69D, LEU70A, LEU70D, LYS371A, LYS371D, LYS376A, LYS376D, LYS66A, LYS66D, LYS71A, LYS71D, MET74A, MET74D, PHE372A, PHE372D, PHE556A, PHE556D, PHE638A, PHE638D, PHE63A, PHE63D, PRO364A, PRO364D, PRO366A, PRO366D, PRO367A, PRO367D, PRO370A, PRO370D, PRO559A, PRO559D, PRO563A, PRO563D, PRO566A, PRO566D, SER368A, SER368D, SER557A, SER557D, SER560A, SER560D, SER611A, THR369A, THR369D, THR610A, THR610D, TRP65A, TRP65D, TYR106A, TYR374A, TYR374D, TYR64A, TYR64D, VAL377A, VAL377D
• B-C: ALA373B, ALA373C, ARG62B, ARG62C, ARG68B, ARG68C, ASP564B, ASP564C, ASP568B, ASP568C, ASP67B, ASP67C, GLN567B, GLN567C, GLN605B, GLN605C, GLU113C, GLY363B, GLY363C, GLY375B, GLY375C, GLY561B, GLY561C, HIS606B, HIS606C, ILE365B, ILE365C, ILE558B, ILE558C, ILE562B, ILE562C, LEU110B, LEU110C, LEU114B, LEU114C, LEU343B, LEU343C, LEU565B, LEU565C, LEU69B, LEU69C, LEU70B, LEU70C, LYS371B, LYS371C, LYS376B, LYS376C, LYS66B, LYS66C, LYS71B, LYS71C, MET74B, MET74C, PHE372B, PHE372C, PHE556B, PHE556C, PHE638B, PHE638C, PHE63B, PHE63C, PRO364B, PRO364C, PRO366B, PRO366C, PRO367B, PRO367C, PRO370B, PRO370C, PRO559B, PRO559C, PRO563B, PRO563C, PRO566B, PRO566C, PRO61B, SER368B, SER368C, SER557B, SER557C, SER560B, SER560C, THR369B, THR369C, THR610B, THR610C, TRP65B, TRP65C, TYR106B, TYR374B, TYR374C, TYR64B, TYR64C, VAL377B, VAL377C
• B-D: ALA387B, ALA388B, ALA612D, ARG109D, ARG419B, ARG521B, ARG521D, ARG530B, ARG62D, ASN555B, ASN584D, ASN614D, ASP101D, ASP103D, ASP390B, ASP515B, ASP518B, ASP564D, ASP568D, CYS393B, GLN567D, GLN605D, GLU100D, GLU105D, GLU113D, GLU380B, GLY386B, GLY396B, GLY470B, GLY525B, GLY525D, GLY526B, GLY526D, GLY528B, GLY561D, GLY585D, HIS523B, HIS523D, HIS529B, HIS606D, ILE391B, ILE391D, ILE398B, ILE511B, ILE558D, ILE562D, ILE607D, LEU382B, LEU389B, LEU392B, LEU524B, LEU524D, LEU565D, LEU608D, LYS371D, LYS381B, LYS383B, LYS399B, LYS66D, MET553B, MET609D, PHE372D, PHE512B, PHE586D, PHE63D, PHE98D, PRO370D, PRO394B, PRO394D, PRO397B, PRO559D, PRO563D, PRO566D, PRO613B, PRO613D, PRO61D, SER395B, SER395D, SER522B, SER522D, SER560D, SER611D, SER99D, THR369D, THR421B, THR510B, THR610D, THR615D, TRP527B, TRP527D, TYR106D, TYR374D, TYR64D
• C-D: ARG30C, ARG30D, ASP44C, ASP44D, GLN29C, GLN29D, GLN46C, GLN46D, GLU33D, GLU358C, GLU358D, GLY45C, GLY45D, LEU42D, LYS359C, LYS359D, LYS43C, LYS43D, MET31C, MET31D, PHE357C, PHE357D, PHE48C, PRO47C, PRO47D