3AC0

crystal structure of beta-glucosidase from kluyveromyces marxianus in complex with glucose

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 14
  • Norm. En. per Res.: -8.3406
• 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	-28.4906	-59.7012	-252.927	-341.1188	119	6	4	10516	10	43	44
A-C	-73.0995	2.6837	-334.422	-404.8378	122	20	0	11788	3	29	41
A-D	-31.2919	-59.1966	-15.7129	-106.2014	14	2	0	480	4	7	6
B-C	-39.789	-62.7588	-14.2203	-116.7682	14	3	0	374	4	6	6
B-D	-59.4913	6.5143	-295.068	-348.045	111	10	0	10568	2	23	35
C-D	-35.2781	-64.6224	-263.97	-363.8705	122	12	4	10977	10	43	44

Interface residues

• A-B: ALA168A, ALA168B, ARG107A, ARG107B, ARG167A, ARG167B, ARG503B, ARG689A, ARG689B, ARG701A, ARG701B, ARG708A, ARG708B, ARG769A, ARG769B, ASN677A, ASN677B, ASN682A, ASN682B, ASN804A, ASN804B, ASP155B, ASP676A, ASP676B, ASP695A, ASP695B, GLN156A, GLN156B, GLN675A, GLN675B, GLN707A, GLN707B, GLU166A, GLU166B, GLU171A, GLU171B, GLU686A, GLU686B, GLU694A, GLU694B, GLU704A, GLU704B, GLU805A, GLU805B, GLU806A, GLU806B, GLY688A, GLY688B, GLY693A, GLY693B, GLY808A, GLY808B, HIS811A, HIS811B, ILE163A, ILE163B, ILE691A, ILE691B, ILE696A, ILE696B, LEU169A, LEU169B, LEU674A, LEU674B, LEU681A, LEU681B, LEU706A, LEU706B, LEU807A, LEU807B, LYS195A, LYS673A, LYS673B, LYS684A, LYS684B, LYS705A, LYS705B, LYS709A, LYS766A, LYS766B, LYS809A, PHE680A, PHE680B, PHE683B, PHE687A, PHE687B, PHE697A, PHE697B, PHE803A, PHE803B, PRO678A, PRO678B, PRO770A, PRO770B, SER159A, SER159B, SER165A, SER165B, SER765B, SER768A, SER768B, THR685A, THR685B, TYR692A, TYR692B, TYR702A, TYR702B, TYR703A, TYR703B, TYR802A, TYR802B, TYR841A, TYR841B, VAL164A, VAL164B, VAL698A, VAL698B, VAL767A, VAL767B
• A-C: ALA233A, ALA233C, ALA234A, ALA234C, ALA254A, ALA254C, ARG157A, ARG157C, ARG249A, ARG249C, ARG251A, ARG251C, ARG253A, ARG253C, ARG263A, ARG263C, ARG503A, ARG689A, ARG689C, ASN14C, ASN161A, ASN161C, ASN194A, ASN194C, ASN261A, ASN261C, ASN456A, ASN456C, ASP155A, ASP155C, ASP16A, ASP16C, ASP225A, GLN156A, GLN156C, GLN15C, GLN203A, GLN203C, GLN265A, GLN265C, GLU199A, GLU199C, GLU243A, GLU243C, GLU264A, GLU264C, GLU544A, GLU686A, GLU686C, GLY198A, GLY198C, GLY228A, GLY228C, GLY536A, GLY543A, GLY688A, GLY688C, HIS200A, HIS200C, HIS258A, HIS258C, ILE19C, ILE266A, ILE266C, LEU255A, LEU255C, LEU260A, LEU260C, LYS195A, LYS195C, LYS455A, LYS455C, PHE158A, PHE158C, PHE227A, PHE227C, PHE545A, PHE545C, PHE687A, PHE687C, PRO457A, PRO457C, PRO537A, PRO537C, SER159A, SER159C, SER160A, SER160C, SER202A, SER202C, SER224A, SER257A, SER257C, SER259A, SER259C, SER262A, SER262C, SER539A, THR229A, THR229C, THR231A, THR231C, THR232A, THR232C, THR248A, THR248C, THR252A, THR252C, THR685A, THR685C, TRP226A, TRP226C, TRP250A, TRP250C, TYR193A, TYR193C, TYR230A, TYR230C, TYR458A, TYR458C, VAL256A, VAL256C
• A-D: ARG263A, ARG263D, GLU269A, GLU269D, GLU806A, GLU806D, LEU807A, LEU807D, LYS809A, LYS809D, THR267A, THR267D, THR268A, THR268D
• B-C: ARG263B, ARG263C, GLU269B, GLU269C, GLU806B, GLU806C, LEU807B, LEU807C, LYS809B, LYS809C, THR267B, THR267C, THR268B, THR268C
• B-D: ALA233B, ALA233D, ALA234B, ALA234D, ALA254B, ALA254D, ARG157B, ARG157D, ARG249B, ARG249D, ARG251B, ARG251D, ARG253B, ARG253D, ARG263B, ARG263D, ARG689B, ARG689D, ASN161B, ASN161D, ASN194B, ASN194D, ASN261B, ASN261D, ASN456B, ASN456D, ASP155B, ASP155D, ASP225D, GLN156B, GLN156D, GLN203B, GLN203D, GLN265B, GLN265D, GLU199B, GLU199D, GLU243B, GLU243D, GLU264B, GLU264D, GLU686B, GLU686D, GLY198B, GLY198D, GLY228B, GLY228D, GLY688B, GLY688D, HIS200B, HIS200D, HIS258B, HIS258D, ILE266B, ILE266D, LEU255B, LEU255D, LEU260B, LEU260D, LYS195B, LYS195D, LYS455B, LYS455D, PHE158B, PHE158D, PHE227B, PHE227D, PHE687B, PHE687D, PRO457B, PRO457D, PRO537B, PRO537D, SER159B, SER159D, SER160B, SER160D, SER202B, SER202D, SER224B, SER224D, SER257B, SER257D, SER259B, SER259D, SER262B, SER262D, SER539D, THR229B, THR229D, THR231B, THR231D, THR232B, THR232D, THR248B, THR248D, THR252B, THR252D, THR685B, THR685D, TRP226B, TRP226D, TRP250B, TRP250D, TYR193B, TYR193D, TYR230B, TYR230D, TYR458D, VAL256B, VAL256D
• C-D: ALA168C, ALA168D, ARG107C, ARG107D, ARG167C, ARG167D, ARG689C, ARG689D, ARG701C, ARG701D, ARG708C, ARG708D, ARG769C, ARG769D, ASN161C, ASN677C, ASN677D, ASN682C, ASN682D, ASN804C, ASN804D, ASP155D, ASP676C, ASP676D, ASP695C, ASP695D, GLN156C, GLN156D, GLN675C, GLN675D, GLN707C, GLN707D, GLU166C, GLU166D, GLU171C, GLU171D, GLU686C, GLU686D, GLU694C, GLU694D, GLU704C, GLU704D, GLU805C, GLU805D, GLU806C, GLU806D, GLY688C, GLY688D, GLY693C, GLY693D, GLY808C, GLY808D, HIS811C, HIS811D, ILE163C, ILE163D, ILE691C, ILE691D, ILE696C, ILE696D, LEU169C, LEU169D, LEU674C, LEU674D, LEU681C, LEU681D, LEU706C, LEU706D, LEU807C, LEU807D, LYS195C, LYS673C, LYS673D, LYS684C, LYS684D, LYS705C, LYS705D, LYS709C, LYS766C, LYS766D, LYS809C, LYS809D, PHE680C, PHE680D, PHE683C, PHE687C, PHE687D, PHE697C, PHE697D, PHE803C, PHE803D, PRO678C, PRO678D, PRO770C, PRO770D, SER159C, SER159D, SER165C, SER165D, SER765D, SER768C, SER768D, THR685C, THR685D, TYR692C, TYR692D, TYR702C, TYR702D, TYR703C, TYR703D, TYR802C, TYR802D, TYR841C, TYR841D, VAL164C, VAL164D, VAL698C, VAL698D, VAL767C, VAL767D, VAL771C, VAL771D