3Q1G

crystal structure of boxb crystallized with peg

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 62
  • Norm. En. per Res.: -3.2546
• 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	-48.3929	-122.8185	-241.597	-412.8084	160	18	2	10056	18	126	87
A-C	-40.3133	-97.6089	-63.8615	-201.7837	62	17	0	3657	6	39	34
A-D	-9.2006	3.1035	-125.856	-131.9531	86	3	1	5867	0	18	14
B-C	-24.0705	-48.0533	-126.903	-199.0268	84	11	0	5299	2	24	24

Interface residues

• A-B: ALA175A, ALA175B, ALA301A, ALA301B, ALA341A, ALA341B, ALA403A, ALA403B, ALA417A, ALA417B, ARG106A, ARG106B, ARG110A, ARG110B, ARG111A, ARG111B, ARG167A, ARG167B, ARG170A, ARG170B, ARG179A, ARG179B, ARG180A, ARG180B, ARG188A, ARG188B, ARG348A, ARG348B, ARG433A, ARG433B, ASN186A, ASN186B, ASN194B, ASN306A, ASN306B, ASN357A, ASN357B, ASP118A, ASP118B, ASP168A, ASP168B, ASP183A, ASP183B, ASP185A, ASP185B, ASP339A, ASP343A, ASP343B, ASP404A, ASP404B, ASP432A, ASP432B, GLN422A, GLN422B, GLU104A, GLU104B, GLU171A, GLU171B, GLU172A, GLU172B, GLU174A, GLU174B, GLU178A, GLU178B, GLU184A, GLU184B, GLU195A, GLU195B, GLU416A, GLU416B, GLU418A, GLU418B, GLU430A, GLU430B, GLY103A, GLY103B, GLY169A, GLY169B, GLY173A, GLY173B, GLY300A, GLY300B, GLY342A, GLY342B, GLY400B, HIS396A, HIS396B, HIS406A, HIS406B, HIS421A, HIS421B, HIS423A, HIS423B, ILE189A, ILE189B, ILE399A, ILE399B, ILE414A, ILE414B, LEU161A, LEU161B, LEU176A, LEU176B, LEU177A, LEU177B, LEU190A, LEU190B, LEU413A, LEU413B, LEU427A, LEU427B, LYS196A, LYS196B, LYS344B, LYS398A, LYS398B, LYS424A, LYS424B, MET401A, MET401B, PHE290A, PHE290B, PRO187A, PRO187B, PRO198A, PRO198B, PRO428A, PRO428B, SER107A, SER107B, SER305A, SER305B, SER415A, SER415B, SER431A, SER431B, THR108A, THR108B, THR115A, THR115B, THR191A, THR191B, THR309A, THR309B, THR420A, THR420B, THR429A, THR429B, TRP419A, TRP419B, TYR105A, TYR105B, TYR310A, TYR310B, VAL114A, VAL114B, VAL340A, VAL340B, VAL405A, VAL405B
• A-C: ALA163A, ALA23A, ARG106A, ARG110A, ARG167A, ARG170A, ARG22A, ARG471C, ARG73C, ARG7C, ASN15C, ASN17A, ASN45C, ASN473C, ASP168A, ASP47C, ASP71C, GLN21C, GLN26A, GLN28C, GLN99A, GLU100A, GLU104A, GLU171A, GLU172A, GLU174A, GLU178A, GLU25C, GLU6C, GLY103A, GLY166A, GLY169A, GLY65C, GLY75C, HIS162A, HIS164A, HIS70C, ILE8C, LEU32C, LYS18C, LYS68C, MET69C, PHE165A, PHE31C, PHE472C, PRO102A, PRO29A, PRO9C, SER107A, SER30A, SER44C, SER5C, THR19A, THR52C, TRP155C, TRP74C, TYR46C, TYR4C, TYR66C, TYR72C, VAL101A, VAL67C
• A-D: ALA271D, ALA275A, ALA275D, ALA276A, ALA276D, ARG257A, ARG257D, ARG274A, ARG274D, ARG433A, ARG433D, ARG442A, ARG442D, ASN42A, ASN42D, ASN451A, ASN451D, ASN45A, ASN45D, ASN466D, ASN473A, ASN473D, ASP199A, ASP199D, ASP432A, ASP432D, CYS443A, CYS443D, GLU264A, GLU264D, GLU430A, GLU430D, GLU445A, GLU445D, GLU468A, GLU468D, GLY277A, GLY277D, GLY441A, GLY441D, GLY447D, HIS437A, HIS437D, LEU132A, LEU132D, LEU137A, LEU137D, LEU265A, LEU265D, LEU273A, LEU273D, LEU434A, LEU434D, LEU439A, LEU439D, LEU444A, LEU444D, LYS448A, LYS448D, MET440A, MET440D, PHE472A, PHE472D, PRO446A, PRO446D, SER431A, SER431D, SER438A, SER438D, SER475A, THR133A, THR133D, THR429A, THR429D, TRP452A, TRP452D, TRP474A, TRP474D, TYR435A, TYR435D, TYR46A, TYR46D, VAL278A, VAL278D, VAL436A, VAL436D
• B-C: ALA271B, ALA417B, ALA457C, ALA53C, ALA62C, ARG274B, ARG387B, ARG412B, ARG458C, ARG51C, ARG73C, ARG7C, ASN10C, ASN11C, ASN13C, ASN15C, ASN289B, ASN425B, ASN461C, ASN462C, ASP268B, ASP269B, ASP280B, ASP343B, ASP410B, ASP57C, ASP63C, GLN285B, GLN369B, GLN422B, GLN463C, GLU16C, GLU418B, GLY266B, GLY411B, GLY459C, GLY60C, GLY65C, HIS392B, HIS421B, ILE414B, LEU273B, LEU346B, LEU390B, LEU413B, LEU50C, LYS272B, LYS286B, LYS344B, LYS393B, LYS424B, LYS59C, MET262B, PHE386B, PHE388B, PHE395B, PHE467C, PHE64C, PHE77C, PRO270B, PRO282B, PRO391B, PRO409B, PRO456C, PRO464C, PRO58C, PRO9C, SER408B, SER415B, SER55C, THR267B, THR283B, THR389B, THR429B, THR52C, TRP426B, TRP61C, TYR292B, TYR49C, TYR66C, VAL465C, VAL54C, VAL56C, VAL67C