1LO0

catalytic retro-diels-alderase transition state analogue complex

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: Y-L
  • Int. Res.: 60
  • Norm. En. per Res.: -1.68
• Hub Node: Y(1)

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
X-Y	-45.5891	-26.109	139.314	67.6159	197	23	13	21630	2	20	20
Y-L	-3.0231	-8.9762	-88.7984	-100.7977	60	4	0	3960	1	6	12
L-H	-36.4038	-23.5316	200.609	140.6736	198	26	14	21880	1	20	20

Interface residues

• X-Y: ALA102X, ALA105X, ALA131Y, ALA135X, ALA174Y, ALA49Y, ARG100Y, ARG216X, ARG219Y, ARG38Y, ARG44Y, ASN142X, ASN143X, ASN166X, ASN215X, ASN217X, ASN33X, ASN35X, ASN58X, ASP102Y, ASP136Y, ASP170X, ASP172X, ASP175X, ASP1X, ASP213Y, ASP64Y, CYS134Y, CYS139X, CYS146Y, CYS220X, CYS93X, GLN111Y, GLN129X, GLN177Y, GLN39Y, GLN43X, GLN47X, GLN6X, GLN95X, GLU128X, GLU218X, GLU39X, GLU42Y, GLU46Y, GLU6Y, GLY101Y, GLY104X, GLY106X, GLY110Y, GLY112Y, GLY133X, GLY134X, GLY135Y, GLY145Y, GLY150Y, GLY168Y, GLY220Y, GLY46X, GLY96X, HIS170Y, HIS31X, HIS97Y, HIS98X, ILE122X, ILE216Y, ILE53X, ILE66Y, ILE90X, ILE99Y, LEU101X, LEU104Y, LEU130X, LEU130Y, LEU141X, LEU144Y, LEU147Y, LEU165X, LEU176Y, LEU180Y, LEU183Y, LEU184X, LEU186X, LEU38X, LEU42X, LEU45Y, LEU51X, LEU52X, LYS108X, LYS149Y, LYS174X, LYS212X, LYS214Y, LYS215Y, LYS43Y, LYS50X, LYS55X, MET180X, MET95Y, PHE103X, PHE104Y, PHE106Y, PHE108Y, PHE123X, PHE140X, PHE144X, PHE172Y, PHE214X, PHE60X, PHE94X, PHE99X, PRO100X, PRO124X, PRO125X, PRO129Y, PRO132Y, PRO173Y, PRO221Y, PRO45X, PRO49X, PRO63Y, SER103Y, SER121X, SER126X, SER126Y, SER127X, SER132X, SER136X, SER141Y, SER167X, SER167Y, SER178Y, SER179X, SER181X, SER182X, SER184Y, SER185Y, SER186Y, SER213X, SER35Y, SER48X, SER50Y, SER52Y, SER61X, SER65Y, SER97X, THR107Y, THR119X, THR131X, THR137Y, THR138Y, THR143Y, THR169X, THR171Y, THR177X, THR182Y, THR183X, THR185X, THR188Y, THR32X, THR36X, THR40Y, TRP105Y, TRP109Y, TRP160Y, TRP168X, TRP194Y, TRP36Y, TRP40X, TRP47Y, TYR128Y, TYR178X, TYR181Y, TYR191X, TYR197X, TYR37X, TYR41X, TYR54X, TYR61Y, TYR62Y, TYR91X, TYR92X, VAL104Y, VAL120X, VAL127Y, VAL133Y, VAL137X, VAL138X, VAL142Y, VAL148Y, VAL164X, VAL169Y, VAL175Y, VAL187Y, VAL211X, VAL37Y, VAL48Y
• Y-L: ARG69Y, ARG89Y, ASP17L, ASP75L, CYS23L, GLN18L, GLN84Y, GLY15Y, GLY16Y, GLY68Y, GLY69L, GLY71L, GLY8Y, ILE21L, ILE66Y, ILE72Y, ILE80L, LEU11L, LEU11Y, LEU18Y, LEU20Y, LEU59Y, LEU78L, LEU83Y, LEU88Y, LYS112L, LYS13Y, LYS19Y, LYS204L, LYS67Y, LYS79L, MET85Y, PHE22L, PHE70Y, PHE76L, PRO14Y, PRO8L, SER17Y, SER20L, SER21Y, SER25L, SER57L, SER68L, SER70L, SER72L, SER73Y, SER81L, SER86Y, SER87Y, THR24L, THR5L, THR71Y, THR74L, THR77L, THR7L, TYR62Y, TYR82Y, VAL12Y, VAL19L, VAL56L
• L-H: ALA102L, ALA105L, ALA131H, ALA135L, ALA174H, ALA49H, ARG100H, ARG216L, ARG219H, ARG38H, ARG44H, ASN142L, ASN143L, ASN166L, ASN215L, ASN217L, ASN33L, ASN35L, ASN58L, ASP102H, ASP136H, ASP170L, ASP172L, ASP175L, ASP1L, ASP213H, ASP64H, CYS134H, CYS139L, CYS146H, CYS220L, CYS93L, GLN111H, GLN129L, GLN177H, GLN39H, GLN43L, GLN47L, GLN6L, GLN95L, GLU128L, GLU218L, GLU39L, GLU42H, GLU46H, GLU6H, GLY101H, GLY104L, GLY106L, GLY110H, GLY112H, GLY133L, GLY134L, GLY135H, GLY145H, GLY150H, GLY168H, GLY220H, GLY46L, GLY96L, HIS170H, HIS31L, HIS97H, HIS98L, ILE122L, ILE216H, ILE53L, ILE66H, ILE90L, ILE99H, LEU101L, LEU104H, LEU130H, LEU130L, LEU141L, LEU144H, LEU147H, LEU158H, LEU165L, LEU176H, LEU180H, LEU183H, LEU184L, LEU186L, LEU38L, LEU42L, LEU45H, LEU51L, LEU52L, LYS108L, LYS149H, LYS174L, LYS212L, LYS214H, LYS215H, LYS43H, LYS50L, LYS55L, MET180L, MET95H, PHE103L, PHE104H, PHE106H, PHE108H, PHE123L, PHE140L, PHE144L, PHE172H, PHE214L, PHE60L, PHE94L, PHE99L, PRO100L, PRO124L, PRO125L, PRO129H, PRO132H, PRO173H, PRO221H, PRO45L, PRO49L, PRO63H, SER103H, SER121L, SER126H, SER126L, SER127L, SER132L, SER136L, SER141H, SER167H, SER167L, SER178H, SER179L, SER181L, SER182L, SER184H, SER185H, SER186H, SER213L, SER35H, SER48L, SER50H, SER52H, SER61L, SER65H, SER97L, THR107H, THR119L, THR131L, THR137H, THR138H, THR143H, THR169L, THR171H, THR177L, THR182H, THR183L, THR185L, THR188H, THR32L, THR36L, THR40H, TRP105H, TRP109H, TRP160H, TRP168L, TRP194H, TRP36H, TRP40L, TRP47H, TYR128H, TYR178L, TYR181H, TYR191L, TYR197L, TYR37L, TYR41L, TYR54L, TYR61H, TYR62H, TYR91L, TYR92L, VAL104H, VAL120L, VAL127H, VAL133H, VAL137L, VAL138L, VAL142H, VAL148H, VAL164L, VAL169H, VAL175H, VAL187H, VAL211L, VAL37H, VAL48H