3R1G

structure basis of allosteric inhibition of bace1 by an exosite- binding antibody

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: B-H
  • Int. Res.: 66
  • Norm. En. per Res.: -3.0961
• Hub Node: B(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
B-H	-18.8877	-11.0498	-174.406	-204.3435	66	15	3	7232	3	4	6
B-L	0.0	0.0	-59.5672	-59.5672	38	1	0	2108	0	0	0
H-L	-34.9614	-31.4731	-464.251	-530.6856	192	19	14	18271	2	17	19

Interface residues

• B-H: ALA333B, ALA374B, ALA53H, ARG94H, ASP103H, ASP320B, ASP378B, ASP379B, ASP58H, CYS330B, CYS380B, GLN327B, GLN332B, GLN377B, GLU1H, GLU316B, GLU326B, GLY26H, GLY31H, GLY321B, GLY33H, GLY54H, GLY55H, GLY95H, HIS35H, ILE340B, ILE51H, LEU30H, LEU328B, LYS317B, PHE27H, PHE29H, PHE318B, PHE322B, PHE341B, PHE97H, PRO319B, PRO337B, PRO52H, PRO96H, PRO99H, SER25H, SER313B, SER314B, SER376B, SER52H, SER56H, SER98H, THR28H, THR315B, THR335B, THR336B, THR375B, THR57H, TRP100H, TRP331B, TRP47H, TRP50H, TYR104H, TYR32H, TYR381B, VAL100H, VAL2H, VAL329B, VAL370B, VAL373B
• B-L: ALA32L, ALA333B, ASN339B, ASP424B, GLN332B, GLN377B, GLU316B, GLU425B, GLY334B, GLY57L, ILE340B, LEU46L, LEU54L, LEU95L, LYS317B, PHE318B, PHE426B, PHE53L, PHE91L, PRO337B, PRO92L, PRO96L, SER313B, SER314B, SER50L, SER52L, SER56L, THR315B, THR31L, THR335B, THR336B, THR93L, TRP331B, TRP338B, TYR49L, TYR55L, TYR94L, VAL58L
• H-L: ALA127H, ALA130L, ALA138H, ALA139H, ALA170H, ALA32L, ALA34L, ALA43L, ALA51L, ALA60H, ALA93H, ARG142L, ARG211L, ARG38H, ARG94H, ASN137L, ASN138L, ASP103H, ASP122L, ASP146H, ASP167L, ASP170L, ASP1L, ASP58H, ASP61H, CYS134L, CYS142H, CYS214L, CYS218H, CYS88L, CYS92H, GLN100L, GLN107H, GLN124L, GLN160L, GLN166L, GLN173H, GLN37L, GLN38L, GLN39H, GLN3H, GLN89L, GLN90L, GLU123L, GLU161L, GLU165L, GLU213L, GLU46H, GLU6H, GLY101L, GLY106H, GLY108H, GLY135H, GLY141H, GLY164H, GLY212L, GLY41L, GLY42H, GLY44H, GLY49H, GLY95H, GLY99L, HIS166H, HIS35H, ILE117L, ILE48L, LEU125L, LEU126H, LEU135L, LEU136L, LEU140H, LEU143H, LEU172H, LEU175L, LEU177H, LEU179L, LEU180H, LEU181L, LEU45H, LEU46L, LEU47L, LEU4H, LEU95L, LYS103L, LYS126L, LYS145H, LYS169L, LYS207L, LYS211H, LYS212H, LYS216H, LYS39L, LYS42L, LYS43H, LYS45L, LYS64H, MET100H, PHE116L, PHE118L, PHE124H, PHE139L, PHE168H, PHE209L, PHE53L, PHE91L, PHE97H, PHE98L, PRO119L, PRO120L, PRO125H, PRO128H, PRO169H, PRO215H, PRO40L, PRO44L, PRO92L, PRO96H, PRO96L, PRO99H, SER114L, SER121L, SER122H, SER127L, SER131L, SER134H, SER159L, SER162L, SER163H, SER168L, SER174H, SER174L, SER175H, SER176L, SER177L, SER179H, SER181H, SER182H, SER188H, SER217H, SER50L, SER56L, SER62H, SER98H, THR129L, THR137H, THR153H, THR164L, THR167H, THR172L, THR178L, THR180L, THR185H, THR31L, THR85L, THR93L, THR97L, TRP100H, TRP105H, TRP35L, TRP36H, TRP47H, TRP50H, TYR104H, TYR173L, TYR178H, TYR186L, TYR32H, TYR36L, TYR49L, TYR55L, TYR59H, TYR87L, TYR91H, TYR94L, VAL100H, VAL115L, VAL123H, VAL132L, VAL133L, VAL144H, VAL163L, VAL165H, VAL171H, VAL183H, VAL184H, VAL186H, VAL213H, VAL2H, VAL33L, VAL37H, VAL48H, VAL89H