3PHA

the crystal structure of the w169y mutant of alpha-glucosidase (gh31 family) from ruminococcus obeum atcc 29174 in complex with acarbose

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 267
  • Norm. En. per Res.: -2.8821
• 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	-112.0802	-15.1493	-642.281	-769.5105	267	18	12	25238	10	116	121
A-C	-15.0334	-18.7963	-40.1626	-73.9923	48	2	0	2100	4	34	33
A-D	0.0	0.0	-1.5504	-1.5504	4	0	0	86	0	1	1
B-D	0.0	4.9689	-10.2057	-5.2368	22	0	0	704	1	17	15
C-D	-120.0289	-5.5982	-641.629	-767.2561	268	33	11	25465	8	114	118

Interface residues

• A-B: ALA269A, ALA269B, ALA321A, ALA321B, ALA323A, ALA323B, ALA327A, ALA327B, ALA331A, ALA331B, ALA342A, ALA342B, ALA345A, ALA345B, ALA562A, ALA562B, ALA599A, ALA599B, ARG117A, ARG117B, ARG459A, ARG459B, ARG464A, ARG484A, ARG484B, ARG541A, ARG541B, ARG563A, ARG563B, ARG565A, ARG565B, ARG58A, ARG58B, ARG63A, ARG63B, ARG82A, ARG82B, ASN493A, ASN493B, ASN561A, ASN561B, ASN57A, ASN57B, ASN601B, ASN61A, ASN61B, ASP112A, ASP112B, ASP119A, ASP119B, ASP333A, ASP333B, ASP349A, ASP349B, ASP455A, ASP455B, ASP456A, ASP456B, ASP45A, ASP45B, ASP460A, ASP460B, ASP47A, ASP47B, ASP48A, ASP48B, ASP496A, ASP496B, ASP544A, ASP544B, ASP597A, ASP597B, ASP73B, ASP80A, ASP80B, CYS66A, CYS66B, GLN344A, GLN344B, GLN490A, GLN490B, GLN545A, GLN545B, GLN560A, GLN560B, GLU322A, GLU322B, GLU325A, GLU325B, GLU329A, GLU329B, GLU335A, GLU335B, GLU46A, GLU46B, GLU481A, GLU481B, GLU485B, GLU492A, GLU492B, GLU543A, GLU543B, GLU559A, GLU559B, GLU79A, GLU79B, GLY114A, GLY114B, GLY273A, GLY273B, GLY319A, GLY319B, GLY328A, GLY328B, GLY336A, GLY336B, GLY454A, GLY454B, GLY564A, GLY564B, GLY592A, GLY592B, GLY59A, GLY59B, GLY64A, GLY64B, HIS339A, HIS339B, HIS427A, HIS427B, HIS594A, HIS594B, HIS77A, HIS77B, ILE113A, ILE113B, ILE198A, ILE198B, ILE338A, ILE338B, ILE350A, ILE350B, ILE428A, ILE428B, ILE49A, ILE49B, ILE540A, ILE540B, ILE60A, ILE60B, ILE76A, ILE76B, LEU320A, LEU320B, LEU429A, LEU429B, LEU461A, LEU461B, LEU462A, LEU463A, LEU463B, LEU529A, LEU569A, LEU569B, LEU600A, LEU600B, LYS324A, LYS324B, LYS332A, LYS332B, LYS337A, LYS337B, LYS346A, LYS346B, LYS348A, LYS348B, LYS422A, LYS422B, LYS433A, LYS433B, LYS537A, LYS537B, LYS62A, LYS62B, LYS81A, LYS81B, MET118A, MET118B, MET308A, MET308B, MET343A, MET343B, MET347A, MET347B, MET538A, MET538B, PHE314A, PHE314B, PHE326A, PHE326B, PHE330A, PHE330B, PHE491A, PHE491B, PHE497A, PHE497B, PRO272A, PRO340A, PRO340B, SER316B, SER423A, SER423B, SER426A, SER426B, THR116A, THR116B, THR120A, THR120B, THR334A, THR334B, THR457A, THR457B, THR458A, THR458B, THR483B, THR78A, THR78B, TRP271A, TRP271B, TRP341A, TRP341B, TRP424A, TRP424B, TRP425A, TRP425B, TYR115A, TYR115B, TYR169A, TYR169B, TYR315A, TYR315B, TYR558A, TYR558B, TYR566A, TYR566B, TYR568A, TYR568B, TYR595A, TYR595B, TYR65A, TYR65B, TYR67A, TYR67B, VAL270A, VAL270B, VAL351A, VAL351B, VAL50A, VAL50B, VAL542A, VAL542B, VAL567A, VAL567B, VAL593A, VAL593B, VAL596A, VAL596B
• A-C: ALA128A, ALA9A, ARG370A, ARG498C, ASN127A, ASN187C, ASN629C, ASP129A, ASP262A, ASP581C, ASP597C, ASP626C, GLN34A, GLN631C, GLU126A, GLU261A, GLU36A, GLU586C, GLU587C, GLU617C, GLU620C, GLU628C, GLU636C, GLY37A, GLY582C, GLY8A, HIS188C, ILE576C, ILE584C, LEU589C, LEU632C, LYS358A, LYS35A, LYS367A, LYS373A, LYS574C, LYS577C, LYS663C, MET579C, PHE38A, PHE575C, SER33A, SER583C, SER585C, TYR361A, TYR7A, VAL588C, VAL596C
• A-D: GLU31D, GLU335A, GLY30D, LYS337A
• B-D: ALA0D, ARG178B, ARG3D, ASN213B, ASP535D, GLN146D, GLU136D, GLU138D, GLU175B, GLU211B, GLY137D, ILE135D, ILE143D, LYS174B, LYS212B, MET1D, PHE99D, PRO215B, THR173B, THR97D, THR98D, TYR29D
• C-D: ALA269C, ALA269D, ALA312D, ALA321C, ALA321D, ALA323C, ALA323D, ALA327C, ALA327D, ALA331C, ALA331D, ALA342C, ALA342D, ALA345C, ALA345D, ALA562C, ALA562D, ALA599C, ARG117C, ARG117D, ARG459C, ARG459D, ARG464C, ARG464D, ARG484C, ARG484D, ARG541C, ARG541D, ARG563C, ARG563D, ARG565C, ARG565D, ARG58C, ARG58D, ARG63C, ARG63D, ARG82C, ARG82D, ASN352D, ASN493C, ASN493D, ASN561C, ASN561D, ASN57C, ASN57D, ASN601C, ASN601D, ASN61C, ASN61D, ASP112C, ASP112D, ASP119C, ASP119D, ASP274D, ASP333C, ASP333D, ASP349C, ASP349D, ASP455C, ASP455D, ASP456C, ASP456D, ASP45C, ASP45D, ASP460C, ASP460D, ASP47C, ASP47D, ASP48C, ASP48D, ASP496D, ASP544C, ASP544D, ASP597C, ASP597D, ASP73D, ASP80C, ASP80D, CYS66C, CYS66D, GLN344C, GLN344D, GLN490C, GLN490D, GLN545C, GLN545D, GLN560C, GLN560D, GLU322C, GLU322D, GLU325C, GLU325D, GLU329C, GLU329D, GLU335C, GLU335D, GLU46C, GLU46D, GLU481C, GLU485D, GLU492C, GLU492D, GLU543C, GLU543D, GLU559C, GLU559D, GLU79C, GLU79D, GLY114C, GLY114D, GLY273C, GLY273D, GLY319C, GLY319D, GLY328C, GLY328D, GLY336C, GLY336D, GLY454C, GLY454D, GLY564C, GLY564D, GLY592C, GLY592D, GLY59C, GLY59D, GLY64C, GLY64D, HIS339C, HIS339D, HIS427C, HIS427D, HIS594C, HIS594D, HIS77C, HIS77D, ILE113C, ILE113D, ILE198C, ILE313D, ILE338C, ILE338D, ILE350C, ILE350D, ILE428C, ILE428D, ILE49C, ILE49D, ILE540C, ILE540D, ILE60C, ILE60D, ILE76C, ILE76D, LEU320C, LEU320D, LEU429C, LEU429D, LEU461C, LEU461D, LEU462C, LEU463C, LEU463D, LEU529C, LEU569C, LEU569D, LEU600C, LEU600D, LYS324C, LYS324D, LYS332C, LYS332D, LYS337C, LYS337D, LYS346C, LYS346D, LYS348C, LYS348D, LYS422C, LYS422D, LYS433C, LYS433D, LYS537C, LYS537D, LYS62C, LYS62D, LYS81C, LYS81D, MET118C, MET118D, MET308C, MET308D, MET343C, MET343D, MET347C, MET347D, MET538C, MET538D, PHE314C, PHE314D, PHE326C, PHE326D, PHE330C, PHE330D, PHE491C, PHE491D, PHE497C, PHE497D, PRO340C, PRO340D, SER316D, SER423C, SER423D, SER426C, SER426D, THR116C, THR116D, THR120C, THR120D, THR334C, THR334D, THR457C, THR457D, THR458C, THR458D, THR483C, THR483D, THR78C, THR78D, TRP271C, TRP271D, TRP341C, TRP341D, TRP424C, TRP424D, TRP425C, TRP425D, TYR115C, TYR115D, TYR169C, TYR315C, TYR315D, TYR558C, TYR558D, TYR566C, TYR566D, TYR568C, TYR568D, TYR595C, TYR595D, TYR65C, TYR65D, TYR67C, TYR67D, VAL270C, VAL270D, VAL351C, VAL351D, VAL50C, VAL50D, VAL542C, VAL542D, VAL567C, VAL567D, VAL593C, VAL593D, VAL596C, VAL596D