2G3N

crystal structure of the sulfolobus solfataricus alpha- glucosidase mala in complex with beta-octyl-glucopyranoside

• Total interactions analyzed: 15
• Total true interactions: 15
• Strongest Interaction:
  • Chains: D-E
  • Int. Res.: 141
  • Norm. En. per Res.: -3.6324
• Hub Node: A(5)

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	-60.2612	-48.403	-364.115	-472.7792	140	14	10	15296	8	89	93
A-C	-51.2475	-42.9355	-387.762	-481.945	141	15	10	15749	8	88	97
A-D	0.0	0.0	-0.0162	-0.0162	4	0	0	15	0	0	0
A-E	-70.1562	33.4952	-266.81	-303.471	109	21	10	10661	2	26	23
A-F	0.0	0.0	-20.2931	-20.2931	16	5	1	1543	0	0	0
B-C	-70.8528	-37.1489	-375.721	-483.7227	141	12	10	15467	7	89	94
B-D	-67.9566	38.7769	-270.653	-299.8327	109	35	10	11279	2	26	23
B-E	0.0	0.0	-16.106	-16.106	16	6	0	1381	0	0	0
B-F	0.0	0.0	-0.0149	-0.0149	6	0	0	17	0	0	0
C-D	0.0	0.0	-19.6088	-19.6088	16	1	1	1301	0	0	0
C-E	0.0	0.0	-0.0101	-0.0101	4	0	0	12	0	0	0
C-F	-77.5154	34.3049	-261.767	-304.9775	111	29	10	11130	2	27	25
D-E	-73.4051	-43.9819	-394.776	-512.163	141	15	10	15976	8	88	100
D-F	-51.2091	-49.7946	-385.633	-486.6367	139	13	10	15681	7	89	93
E-F	-43.5107	-51.8024	-354.5	-449.8131	138	5	9	14793	6	87	91

Interface residues

• A-B: ALA330A, ALA455B, ALA482B, ALA71A, ARG183B, ARG228B, ARG329A, ARG334A, ARG334B, ARG345A, ARG345B, ARG452B, ARG545A, ARG568A, ARG76A, ARG78A, ARG80A, ASN453B, ASN459B, ASP127A, ASP134A, ASP190B, ASP197B, ASP346A, ASP347A, ASP422A, ASP458B, ASP462B, ASP484B, ASP487B, ASP495B, ASP540A, ASP541A, ASP542A, ASP548A, ASP59A, ASP75A, GLN343A, GLN343B, GLN429A, GLN95A, GLU131A, GLU132A, GLU194B, GLU202B, GLU332A, GLU456A, GLU456B, GLU489B, GLU547A, GLU565A, GLU565B, GLU566B, GLU62A, GLU73A, GLY129A, GLY451B, GLY485B, HIS214B, HIS225B, HIS63A, ILE198B, ILE333A, ILE457B, ILE486B, ILE546A, LEU130A, LEU195B, LEU337A, LEU337B, LEU340A, LEU340B, LEU463B, LEU464B, LEU493B, LEU569A, LEU58A, LEU60A, LEU74A, LYS135A, LYS191B, LYS201B, LYS425A, LYS481B, LYS498B, LYS500B, LYS564A, LYS564B, LYS589A, LYS593A, LYS61A, LYS70A, LYS77A, LYS79A, LYS92A, LYS93A, MET199B, MET461B, MET543A, PHE344A, PHE344B, PHE454B, PHE492B, PHE72A, PRO188B, PRO341B, PRO419B, PRO490B, PRO494B, SER185B, SER338B, SER339B, SER460B, SER563A, SER57A, SER590A, THR483B, THR488B, THR571A, TYR133A, TYR184B, TYR186B, TYR187B, TYR227B, TYR496B, TYR497B, TYR544A, TYR81A, TYR91A, TYR94A, VAL128A, VAL192B, VAL193B, VAL196B, VAL336A, VAL342A, VAL342B, VAL350A, VAL491B, VAL591A
• A-C: ALA330C, ALA455A, ALA482A, ALA71C, ARG183A, ARG228A, ARG329C, ARG334A, ARG334C, ARG345C, ARG452A, ARG545C, ARG568C, ARG76C, ARG78C, ARG80C, ASN453A, ASN459A, ASP127C, ASP134C, ASP190A, ASP197A, ASP346C, ASP347C, ASP422C, ASP458A, ASP462A, ASP484A, ASP487A, ASP495A, ASP540C, ASP541C, ASP542C, ASP548C, ASP59C, ASP75C, GLN343A, GLN343C, GLN429C, GLN450A, GLN95C, GLU131C, GLU132C, GLU194A, GLU202A, GLU332C, GLU456A, GLU456C, GLU489A, GLU547C, GLU565A, GLU565C, GLU566A, GLU62C, GLU73C, GLY129C, GLY451A, GLY485A, HIS214A, HIS225A, HIS63C, ILE198A, ILE333C, ILE457A, ILE486A, ILE546C, LEU130C, LEU195A, LEU337A, LEU337C, LEU340A, LEU340C, LEU463A, LEU464A, LEU493A, LEU569C, LEU58C, LEU60C, LEU74C, LYS135C, LYS191A, LYS201A, LYS425C, LYS481A, LYS498A, LYS500A, LYS564A, LYS564C, LYS589C, LYS593C, LYS61C, LYS70C, LYS77C, LYS79C, LYS92C, LYS93C, MET199A, MET461A, MET543C, PHE344A, PHE344C, PHE454A, PHE492A, PHE72C, PRO188A, PRO341A, PRO419A, PRO490A, PRO494A, SER185A, SER338A, SER339A, SER420A, SER460A, SER563C, SER57C, SER590C, THR483A, THR488A, THR571C, TYR133C, TYR184A, TYR186A, TYR187A, TYR227A, TYR496A, TYR497A, TYR544C, TYR81C, TYR91C, TYR94C, VAL128C, VAL192A, VAL193A, VAL196A, VAL336C, VAL342A, VAL342C, VAL350C, VAL491A, VAL591C
• A-D: ASN50A, ASN50D, LEU340A, LEU340D
• A-E: ALA330A, ALA330E, ARG255A, ARG255E, ARG295A, ARG295E, ARG329A, ARG329E, ARG334A, ARG334E, ASN259A, ASN259E, ASN356A, ASN356E, ASP257A, ASP257E, ASP292A, ASP292E, ASP335A, ASP335E, CYS271A, CYS271E, GLN258A, GLN258E, GLU272A, GLU272E, GLU274A, GLU274E, GLU277A, GLU277E, GLU332A, GLU332E, GLY266A, GLY266E, GLY268A, GLY268E, GLY276A, GLY276E, GLY281A, GLY281E, GLY286A, GLY286E, ILE254A, ILE254E, ILE273A, ILE273E, ILE331A, ILE331E, ILE333A, ILE333E, LEU264A, LEU264E, LEU278A, LEU278E, LEU337A, LEU337E, LEU340A, LEU340E, LYS220A, LYS220E, LYS269A, LYS269E, LYS282A, LYS282E, MET267A, MET267E, MET283A, MET283E, PHE263A, PHE263E, PHE270A, PHE270E, PHE279A, PHE279E, PHE344A, PHE344E, PRO285A, PRO285E, PRO291A, PRO291E, SER218A, SER218E, SER275A, SER275E, SER328A, SER328E, SER338A, SER338E, THR287A, THR287E, THR288A, THR288E, THR298A, TRP284A, TRP284E, TYR260A, TYR260E, TYR290A, TYR290E, TYR360A, TYR360E, VAL256A, VAL256E, VAL280A, VAL280E, VAL289A, VAL289E, VAL336A, VAL336E
• A-F: ASP335A, ASP335F, LEU337A, LEU337F, LEU340A, LEU340F, PRO341A, PRO341F, SER338A, SER338F, SER339A, SER339F, VAL336A, VAL336F, VAL342A, VAL342F
• B-C: ALA330B, ALA455C, ALA482C, ALA71B, ARG183C, ARG228C, ARG329B, ARG334B, ARG334C, ARG345B, ARG345C, ARG452C, ARG545B, ARG568B, ARG76B, ARG78B, ARG80B, ASN453C, ASN459C, ASP127B, ASP134B, ASP190C, ASP197C, ASP346B, ASP347B, ASP422B, ASP458C, ASP462C, ASP484C, ASP487C, ASP495C, ASP540B, ASP541B, ASP542B, ASP548B, ASP59B, ASP75B, GLN343B, GLN343C, GLN429B, GLN95B, GLU131B, GLU132B, GLU194C, GLU202C, GLU332B, GLU456B, GLU456C, GLU489C, GLU547B, GLU565B, GLU565C, GLU566C, GLU62B, GLU73B, GLY129B, GLY451C, GLY485C, HIS214C, HIS225C, HIS63B, ILE198C, ILE333B, ILE457C, ILE486C, ILE546B, LEU130B, LEU195C, LEU337B, LEU337C, LEU340B, LEU340C, LEU463C, LEU464C, LEU493C, LEU569B, LEU58B, LEU60B, LEU74B, LYS135B, LYS191C, LYS201C, LYS425B, LYS481C, LYS498C, LYS500C, LYS564B, LYS564C, LYS589B, LYS593B, LYS61B, LYS70B, LYS77B, LYS79B, LYS92B, LYS93B, MET199C, MET461C, MET543B, PHE344B, PHE344C, PHE454C, PHE492C, PHE72B, PRO188C, PRO341C, PRO419C, PRO490C, PRO494C, SER185C, SER338C, SER339C, SER460C, SER563B, SER57B, SER590B, THR483C, THR488C, THR571B, TYR133B, TYR184C, TYR186C, TYR187C, TYR227C, TYR496C, TYR497C, TYR544B, TYR81B, TYR91B, TYR94B, VAL128B, VAL192C, VAL193C, VAL196C, VAL336B, VAL342B, VAL342C, VAL350B, VAL491C, VAL591B, VAL592B
• B-D: ALA330B, ALA330D, ARG255B, ARG255D, ARG295B, ARG295D, ARG329B, ARG329D, ARG334B, ARG334D, ASN259B, ASN259D, ASN356B, ASN356D, ASP257B, ASP257D, ASP292B, ASP292D, ASP335B, ASP335D, CYS271B, CYS271D, GLN258B, GLN258D, GLU272B, GLU272D, GLU274B, GLU274D, GLU277B, GLU277D, GLU332B, GLU332D, GLY266B, GLY266D, GLY268B, GLY268D, GLY276B, GLY276D, GLY281B, GLY281D, GLY286B, GLY286D, ILE254D, ILE273B, ILE273D, ILE331B, ILE331D, ILE333B, ILE333D, LEU264B, LEU264D, LEU278B, LEU278D, LEU337B, LEU337D, LEU340B, LEU340D, LYS220B, LYS220D, LYS269B, LYS269D, LYS282B, LYS282D, MET267B, MET267D, MET283B, MET283D, PHE263B, PHE263D, PHE270B, PHE270D, PHE279B, PHE279D, PHE344B, PHE344D, PRO285B, PRO285D, PRO291B, PRO291D, SER218B, SER218D, SER275B, SER275D, SER328B, SER328D, SER338B, SER338D, THR287B, THR287D, THR288B, THR288D, THR298B, THR298D, TRP284B, TRP284D, TYR260B, TYR260D, TYR290B, TYR290D, TYR360B, TYR360D, VAL256B, VAL256D, VAL280B, VAL280D, VAL289B, VAL289D, VAL336B, VAL336D
• B-E: ASP335B, ASP335E, LEU337B, LEU337E, LEU340B, LEU340E, PRO341B, PRO341E, SER338B, SER338E, SER339B, SER339E, VAL336B, VAL336E, VAL342B, VAL342E
• B-F: ASN50B, ASN50F, GLY49B, GLY49F, LEU340B, LEU340F
• C-D: ASP335C, ASP335D, LEU337C, LEU337D, LEU340C, LEU340D, PRO341C, PRO341D, SER338C, SER338D, SER339C, SER339D, VAL336C, VAL336D, VAL342C, VAL342D
• C-E: ASN50C, ASN50E, LEU340C, LEU340E
• C-F: ALA330C, ALA330F, ARG255C, ARG255F, ARG295C, ARG295F, ARG329C, ARG329F, ARG334C, ARG334F, ASN259C, ASN259F, ASN356C, ASN356F, ASP257C, ASP257F, ASP292C, ASP292F, ASP335C, ASP335F, CYS271C, CYS271F, GLN258C, GLN258F, GLU272C, GLU272F, GLU274C, GLU274F, GLU277C, GLU277F, GLU332C, GLU332F, GLY266C, GLY266F, GLY268C, GLY268F, GLY276C, GLY276F, GLY281C, GLY281F, GLY286C, GLY286F, ILE254C, ILE254F, ILE273C, ILE273F, ILE331C, ILE331F, ILE333C, ILE333F, LEU264C, LEU264F, LEU278C, LEU278F, LEU337C, LEU337F, LEU340C, LEU340F, LYS220C, LYS220F, LYS269C, LYS269F, LYS282C, LYS282F, MET267C, MET267F, MET283C, MET283F, PHE263C, PHE263F, PHE270C, PHE270F, PHE279C, PHE279F, PHE344C, PHE344F, PRO285C, PRO285F, PRO291C, PRO291F, SER218C, SER218F, SER275C, SER275F, SER328C, SER328F, SER338C, SER338F, THR287C, THR287F, THR288C, THR288F, THR298C, THR298F, TRP284C, TRP284F, TYR219C, TYR260C, TYR260F, TYR290C, TYR290F, TYR360C, TYR360F, VAL256C, VAL256F, VAL280C, VAL280F, VAL289C, VAL289F, VAL336C, VAL336F
• D-E: ALA330D, ALA455E, ALA482E, ALA71D, ARG183E, ARG228E, ARG329D, ARG334D, ARG334E, ARG345D, ARG345E, ARG452E, ARG545D, ARG568D, ARG76D, ARG78D, ARG80D, ASN453E, ASN459E, ASP134D, ASP190E, ASP197E, ASP346D, ASP347D, ASP422D, ASP458E, ASP462E, ASP484E, ASP487E, ASP495E, ASP540D, ASP541D, ASP542D, ASP548D, ASP59D, ASP75D, GLN343D, GLN343E, GLN429D, GLN450E, GLN95D, GLU131D, GLU132D, GLU194E, GLU202E, GLU456D, GLU456E, GLU489E, GLU547D, GLU565D, GLU565E, GLU566E, GLU62D, GLU73D, GLY129D, GLY451E, GLY485E, HIS214E, HIS225E, HIS63D, ILE198E, ILE333D, ILE457E, ILE486E, ILE546D, LEU130D, LEU195E, LEU337D, LEU337E, LEU340D, LEU340E, LEU463E, LEU464E, LEU493E, LEU569D, LEU58D, LEU60D, LEU74D, LYS135D, LYS191E, LYS201E, LYS425D, LYS481E, LYS498E, LYS500E, LYS564D, LYS564E, LYS589D, LYS593D, LYS61D, LYS70D, LYS77D, LYS79D, LYS92D, LYS93D, MET199E, MET461E, MET543D, PHE344D, PHE344E, PHE454E, PHE492E, PHE72D, PRO188E, PRO341E, PRO419E, PRO490E, PRO494E, SER185E, SER338E, SER339E, SER420E, SER460E, SER563D, SER57D, SER590D, THR483E, THR488E, THR571D, TYR133D, TYR184E, TYR186E, TYR187E, TYR227E, TYR496E, TYR497E, TYR544D, TYR81D, TYR91D, TYR94D, VAL128D, VAL192E, VAL193E, VAL196E, VAL336D, VAL342D, VAL342E, VAL350D, VAL491E, VAL591D, VAL592D
• D-F: ALA330F, ALA455D, ALA482D, ALA71F, ARG183D, ARG228D, ARG329F, ARG334D, ARG334F, ARG345F, ARG452D, ARG545F, ARG568F, ARG76F, ARG78F, ARG80F, ASN453D, ASN459D, ASP134F, ASP190D, ASP197D, ASP346F, ASP347F, ASP422F, ASP458D, ASP462D, ASP484D, ASP487D, ASP495D, ASP540F, ASP541F, ASP542F, ASP548F, ASP59F, ASP75F, GLN343D, GLN343F, GLN429F, GLN95F, GLU131F, GLU132F, GLU194D, GLU202D, GLU456D, GLU456F, GLU489D, GLU547F, GLU565D, GLU565F, GLU566D, GLU62F, GLU73F, GLY129F, GLY451D, GLY485D, HIS214D, HIS225D, HIS63F, ILE198D, ILE333F, ILE457D, ILE486D, ILE546F, LEU130F, LEU195D, LEU337D, LEU337F, LEU340D, LEU340F, LEU463D, LEU464D, LEU493D, LEU569F, LEU58F, LEU60F, LEU74F, LYS135F, LYS191D, LYS201D, LYS425F, LYS481D, LYS498D, LYS500D, LYS564D, LYS564F, LYS589F, LYS593F, LYS61F, LYS70F, LYS77F, LYS79F, LYS92F, LYS93F, MET199D, MET461D, MET543F, PHE344D, PHE344F, PHE454D, PHE492D, PHE72F, PRO188D, PRO341D, PRO419D, PRO490D, PRO494D, SER185D, SER338D, SER339D, SER420D, SER460D, SER563F, SER57F, SER590F, THR483D, THR488D, THR571F, TYR133F, TYR184D, TYR186D, TYR187D, TYR227D, TYR496D, TYR497D, TYR544F, TYR81F, TYR91F, TYR94F, VAL128F, VAL192D, VAL193D, VAL196D, VAL336F, VAL342D, VAL342F, VAL350F, VAL491D, VAL591F, VAL592F
• E-F: ALA330E, ALA455F, ALA482F, ALA71E, ARG183F, ARG228F, ARG329E, ARG334E, ARG334F, ARG345E, ARG345F, ARG452F, ARG545E, ARG76E, ARG78E, ARG80E, ASN453F, ASN459F, ASP134E, ASP190F, ASP197F, ASP346E, ASP347E, ASP422E, ASP458F, ASP462F, ASP484F, ASP487F, ASP495F, ASP540E, ASP541E, ASP542E, ASP548E, ASP59E, ASP75E, GLN343E, GLN343F, GLN429E, GLN95E, GLU131E, GLU132E, GLU194F, GLU202F, GLU332E, GLU456E, GLU456F, GLU489F, GLU547E, GLU565E, GLU565F, GLU566F, GLU62E, GLU73E, GLY129E, GLY451F, GLY485F, HIS214F, HIS225F, HIS63E, ILE198F, ILE333E, ILE457F, ILE486F, ILE546E, LEU130E, LEU195F, LEU337E, LEU337F, LEU340E, LEU340F, LEU463F, LEU464F, LEU493F, LEU569E, LEU58E, LEU60E, LEU74E, LYS135E, LYS191F, LYS201F, LYS425E, LYS481F, LYS498F, LYS500F, LYS564E, LYS564F, LYS589E, LYS593E, LYS61E, LYS70E, LYS77E, LYS79E, LYS92E, LYS93E, MET199F, MET461F, MET543E, PHE344E, PHE344F, PHE454F, PHE492F, PHE72E, PRO188F, PRO341F, PRO419F, PRO490F, PRO494F, SER185F, SER338F, SER339F, SER460F, SER563E, SER57E, SER590E, THR483F, THR488F, THR571E, TYR133E, TYR184F, TYR186F, TYR187F, TYR227F, TYR496F, TYR497F, TYR544E, TYR81E, TYR91E, TYR94E, VAL128E, VAL192F, VAL193F, VAL196F, VAL336E, VAL342E, VAL342F, VAL350E, VAL491F, VAL591E