2VSS

wild-type hydroxycinnamoyl-coa hydratase lyase in complex with acetyl-coa and vanillin

• Total interactions analyzed: 15
• Total true interactions: 15
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 64
  • Norm. En. per Res.: -5.3259
• 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	-75.593	-31.266	-519.317	-626.1759	148	25	12	20416	6	49	43
A-C	-63.2534	-26.4505	-516.143	-605.847	148	24	12	19953	6	49	42
A-D	0.0	21.9784	-18.7284	3.25	14	4	0	833	0	0	6
A-E	-16.9545	-156.8284	-143.865	-317.6479	78	13	2	6955	14	50	52
A-F	-42.1262	-77.2972	-187.676	-307.0993	63	6	4	7138	4	61	21
B-C	-71.8291	-25.9167	-509.998	-607.7438	155	25	12	20433	6	51	43
B-D	-57.9895	-147.8756	-121.02	-326.8851	82	11	2	7225	15	50	50
B-E	-50.3699	-79.6875	-196.958	-327.0154	66	8	5	7578	4	62	22
B-F	0.0	21.3591	-14.8541	6.505	12	5	0	820	0	0	6
C-D	-55.6233	-80.2661	-204.967	-340.8564	64	7	5	7541	3	61	21
C-E	0.0	21.779	-2.1366	19.6424	12	3	0	837	0	0	6
C-F	-22.4987	-141.0808	-135.065	-298.6445	80	5	2	6737	11	50	47
D-E	-85.3167	-54.6003	-532.286	-672.2029	155	19	12	20660	8	50	46
D-F	-73.7464	-54.3267	-517.946	-646.0191	151	18	12	20395	7	51	44
E-F	-67.6262	-47.8374	-523.369	-638.8326	150	24	12	20392	6	49	42

Interface residues

• A-B: ALA111B, ALA127A, ALA127B, ALA131B, ALA157A, ALA157B, ALA159A, ALA159B, ALA182B, ALA183B, ALA205B, ALA218B, ALA219B, ALA240B, ALA94A, ARG103A, ARG103B, ARG165A, ARG217B, ARG225A, ARG225B, ARG227A, ARG227B, ARG246B, ARG91A, ARG92A, ASN145A, ASN152A, ASN189B, ASN207B, ASN212B, ASN234B, ASN38A, ASP129B, ASP160A, ASP160B, ASP236B, ASP243B, ASP249B, CYS128A, CYS128B, CYS226B, GLN166A, GLN233B, GLN244B, GLN87A, GLN96A, GLN98A, GLU143A, GLU184B, GLU190B, GLU203B, GLU210B, GLU228A, GLU228B, GLU232B, GLU235B, GLU84A, GLU88A, GLU93A, GLY147A, GLY151A, GLY163A, GLY174A, GLY186B, GLY222B, HIS164A, HIS164B, HIS221B, ILE110B, ILE132B, ILE144A, ILE148A, ILE171A, ILE90A, LEU102A, LEU125A, LEU125B, LEU130B, LEU141A, LEU153A, LEU168A, LEU187B, LEU204B, LEU208B, LEU216B, LEU229A, LEU229B, LEU238B, LEU242B, LYS100A, LYS107B, LYS156A, LYS175A, LYS181A, LYS211B, LYS220B, LYS224A, LYS224B, LYS241B, MET104A, MET104B, MET158A, MET172A, MET185B, MET70A, PHE122A, PHE122B, PHE139B, PHE223B, PRO108B, PRO124A, PRO124B, PRO149A, PRO150A, PRO213B, SER123A, SER123B, SER142A, SER155A, SER167A, SER245B, SER95A, THR109B, THR161A, THR161B, THR173A, THR230B, TRP146A, TRP231A, TRP231B, TRP66B, TRP99A, TYR169A, TYR170A, TYR237B, TYR239B, VAL113B, VAL126A, VAL126B, VAL154A, VAL162A, VAL162B, VAL188B, VAL200B, VAL214B, VAL215B, VAL56B
• A-C: ALA111A, ALA127A, ALA127C, ALA131A, ALA157A, ALA157C, ALA159A, ALA159C, ALA182A, ALA183A, ALA205A, ALA218A, ALA219A, ALA240A, ALA94C, ARG103A, ARG103C, ARG165A, ARG165C, ARG217A, ARG225A, ARG225C, ARG227A, ARG227C, ARG246A, ARG91C, ARG92C, ASN145C, ASN152C, ASN189A, ASN207A, ASN212A, ASN234A, ASN38C, ASP129A, ASP160A, ASP160C, ASP236A, ASP243A, ASP249A, CYS128A, CYS128C, CYS133A, CYS226A, GLN166C, GLN233A, GLN244A, GLN87C, GLN96C, GLN98C, GLU143C, GLU184A, GLU190A, GLU203A, GLU210A, GLU228A, GLU228C, GLU232A, GLU235A, GLU88C, GLU93C, GLY147C, GLY151C, GLY163C, GLY174C, GLY186A, GLY222A, HIS164A, HIS164C, HIS221A, ILE110A, ILE132A, ILE144C, ILE148C, ILE171C, ILE90C, LEU102C, LEU125A, LEU125C, LEU130A, LEU141C, LEU153C, LEU168C, LEU187A, LEU204A, LEU208A, LEU216A, LEU229A, LEU229C, LEU238A, LEU242A, LYS100C, LYS107A, LYS156C, LYS175C, LYS211A, LYS220A, LYS224A, LYS224C, LYS241A, MET104A, MET104C, MET158C, MET172C, MET185A, MET70C, PHE122A, PHE122C, PHE139A, PHE223A, PRO108A, PRO124A, PRO124C, PRO149C, PRO150C, PRO213A, SER123A, SER123C, SER142C, SER155C, SER167C, SER245A, SER95C, THR109A, THR161A, THR161C, THR173C, THR230A, TRP146C, TRP231A, TRP231C, TRP66A, TRP99C, TYR169C, TYR170C, TYR237A, TYR239A, VAL113A, VAL126A, VAL126C, VAL154C, VAL162A, VAL162C, VAL188A, VAL200A, VAL214A, VAL215A, VAL56A
• A-D: ASN234A, GLN233A, GLN233D, GLU228A, GLU232A, GLU232D, GLU235A, GLU235D, LEU229A, LEU229D, THR230A, THR230D, TRP231A, TRP231D
• A-E: ALA106A, ALA106E, ARG217A, ARG217E, ARG225A, ARG225E, ARG91A, ARG91E, ARG92A, ARG92E, ASP249A, ASP249E, ASP51A, ASP51E, GLN244A, GLN244E, GLN50A, GLN50E, GLN87A, GLN87E, GLN96A, GLN96E, GLU46A, GLU46E, GLU49A, GLU49E, GLU84A, GLU84E, GLU88A, GLU88E, GLU93A, GLU93E, GLY82A, HIS221A, HIS221E, ILE42A, ILE42E, ILE85A, ILE85E, ILE90A, ILE90E, LEU101A, LEU101E, LEU247A, LEU247E, LEU248A, LEU248E, LEU45A, LEU45E, LEU48A, LEU48E, LEU86A, LEU86E, LYS100A, LYS100E, LYS107A, LYS107E, LYS241A, LYS241E, LYS89A, LYS89E, MET104A, MET104E, PRO213A, PRO213E, PRO52A, PRO52E, PRO83A, PRO83E, SER245E, THR47A, THR47E, TRP99A, TRP99E, TYR105A, TYR105E, VAL214A, VAL214E
• A-F: ALA218A, ALA240A, ALA240F, ARG103A, ARG103F, ARG225A, ARG225F, ARG227A, ARG246A, ARG246F, ASN234A, ASN234F, ASP236A, ASP236F, ASP243A, ASP243F, ASP249A, CYS226A, CYS226F, GLN233A, GLN233F, GLN244A, GLN244F, GLU228A, GLU228F, GLU232A, GLU232F, GLU235A, GLU235F, GLY222A, GLY222F, HIS221A, HIS221F, LEU229A, LEU229F, LEU238A, LEU238F, LEU242A, LEU242F, LEU247A, LEU247F, LEU248A, LEU248F, LYS100A, LYS100F, LYS224A, LYS224F, LYS241A, LYS241F, MET104A, MET104F, SER245A, SER245F, THR230A, THR230F, TRP231A, TRP231F, TRP99A, TRP99F, TYR237A, TYR237F, TYR239A, TYR239F
• B-C: ALA111C, ALA127B, ALA127C, ALA131C, ALA157B, ALA157C, ALA159B, ALA159C, ALA182C, ALA183C, ALA205C, ALA218C, ALA219C, ALA240C, ALA94B, ARG103B, ARG103C, ARG165B, ARG165C, ARG206C, ARG217C, ARG225B, ARG225C, ARG227B, ARG227C, ARG246C, ARG91B, ARG92B, ASN145B, ASN152B, ASN189C, ASN207C, ASN212C, ASN234C, ASN38B, ASP129C, ASP160B, ASP160C, ASP236C, ASP243C, ASP249C, CYS117C, CYS128B, CYS128C, CYS133C, CYS226C, GLN166B, GLN233C, GLN244C, GLN87B, GLN96B, GLN98B, GLU143B, GLU184B, GLU184C, GLU190C, GLU203C, GLU210C, GLU228B, GLU228C, GLU232C, GLU235C, GLU84B, GLU88B, GLU93B, GLY147B, GLY151B, GLY163B, GLY174B, GLY186C, GLY222C, HIS164B, HIS164C, HIS221C, ILE110C, ILE132C, ILE144B, ILE148B, ILE171B, ILE90B, LEU102B, LEU125B, LEU125C, LEU130C, LEU141B, LEU153B, LEU168B, LEU187C, LEU204C, LEU208C, LEU216C, LEU229B, LEU229C, LEU238C, LEU242C, LYS100B, LYS107C, LYS156B, LYS175B, LYS211C, LYS220C, LYS224B, LYS224C, LYS241C, MET104B, MET104C, MET158B, MET172B, MET185C, MET70B, PHE122B, PHE122C, PHE139C, PHE223C, PHE76B, PRO108C, PRO124B, PRO124C, PRO149B, PRO150B, PRO213C, SER123B, SER123C, SER142B, SER155B, SER167B, SER245C, SER95B, THR109C, THR161B, THR161C, THR173B, THR230C, TRP146B, TRP231B, TRP231C, TRP66C, TRP99B, TYR169B, TYR170B, TYR237C, TYR239C, TYR75B, VAL113C, VAL126B, VAL126C, VAL154B, VAL162B, VAL162C, VAL188C, VAL200C, VAL214C, VAL215C, VAL56C, VAL79B
• B-D: ALA106B, ALA106D, ALA54B, ALA54D, ARG217B, ARG217D, ARG225B, ARG225D, ARG91B, ARG91D, ARG92B, ARG92D, ASP249B, ASP51B, ASP51D, ASP80D, GLN244B, GLN244D, GLN50B, GLN50D, GLN87B, GLN87D, GLN96B, GLN96D, GLU46B, GLU46D, GLU49B, GLU49D, GLU78B, GLU84B, GLU84D, GLU88B, GLU88D, GLU93B, GLU93D, GLY55D, GLY82B, HIS221B, HIS221D, ILE42B, ILE42D, ILE85B, ILE85D, ILE90B, ILE90D, LEU101B, LEU101D, LEU247B, LEU247D, LEU248B, LEU248D, LEU45B, LEU45D, LEU48B, LEU48D, LEU86B, LEU86D, LYS100B, LYS100D, LYS107B, LYS107D, LYS241B, LYS241D, LYS89B, LYS89D, MET104B, MET104D, PRO213B, PRO213D, PRO52B, PRO52D, PRO83B, PRO83D, THR250B, THR47B, THR47D, TRP99B, TRP99D, TYR105B, TYR105D, VAL214B, VAL214D
• B-E: ALA218B, ALA218E, ALA240B, ALA240E, ARG103B, ARG103E, ARG225B, ARG225E, ARG227B, ARG227E, ARG246B, ARG246E, ASN234B, ASN234E, ASP236B, ASP236E, ASP243B, ASP243E, ASP249B, ASP249E, CYS226B, CYS226E, GLN233B, GLN233E, GLN244B, GLN244E, GLU228B, GLU228E, GLU232B, GLU232E, GLU235B, GLU235E, GLY222B, GLY222E, HIS221B, HIS221E, LEU229B, LEU229E, LEU238B, LEU238E, LEU242B, LEU242E, LEU247B, LEU247E, LEU248B, LEU248E, LYS100B, LYS100E, LYS224B, LYS224E, LYS241B, LYS241E, MET104B, MET104E, SER245B, SER245E, THR230B, THR230E, TRP231B, TRP231E, TRP99B, TRP99E, TYR237B, TYR237E, TYR239B, TYR239E
• B-F: GLN233B, GLN233F, GLU232B, GLU232F, GLU235B, GLU235F, LEU229B, LEU229F, THR230B, THR230F, TRP231B, TRP231F
• C-D: ALA218D, ALA240C, ALA240D, ARG103C, ARG103D, ARG225C, ARG225D, ARG227C, ARG227D, ARG246C, ARG246D, ASN234C, ASN234D, ASP236C, ASP236D, ASP243C, ASP243D, ASP249C, CYS226C, CYS226D, GLN233C, GLN233D, GLN244C, GLN244D, GLU228C, GLU228D, GLU232C, GLU232D, GLU235C, GLU235D, GLY222C, GLY222D, HIS221C, HIS221D, LEU229C, LEU229D, LEU238C, LEU238D, LEU242C, LEU242D, LEU247C, LEU247D, LEU248C, LEU248D, LYS100C, LYS100D, LYS224C, LYS224D, LYS241C, LYS241D, MET104C, MET104D, SER245C, SER245D, THR230C, THR230D, TRP231C, TRP231D, TRP99C, TRP99D, TYR237C, TYR237D, TYR239C, TYR239D
• C-E: GLN233C, GLN233E, GLU232C, GLU232E, GLU235C, GLU235E, LEU229C, LEU229E, THR230C, THR230E, TRP231C, TRP231E
• C-F: ALA106C, ALA106F, ALA54F, ARG217C, ARG217F, ARG225C, ARG225F, ARG91C, ARG91F, ARG92C, ARG92F, ASP249C, ASP43C, ASP43F, ASP51C, ASP51F, ASP80F, GLN244C, GLN244F, GLN50C, GLN50F, GLN87C, GLN87F, GLN96C, GLN96F, GLU46C, GLU46F, GLU49C, GLU49F, GLU84C, GLU84F, GLU88C, GLU88F, GLU93C, GLU93F, GLY82C, HIS221C, HIS221F, ILE42C, ILE42F, ILE85C, ILE85F, ILE90C, LEU101C, LEU101F, LEU247C, LEU247F, LEU248C, LEU248F, LEU45C, LEU45F, LEU48C, LEU48F, LEU86C, LEU86F, LYS100C, LYS100F, LYS107C, LYS107F, LYS241C, LYS241F, LYS89C, LYS89F, MET104C, MET104F, PRO213C, PRO213F, PRO52C, PRO52F, PRO83C, PRO83F, SER245F, THR47C, THR47F, TRP99C, TRP99F, TYR105C, TYR105F, VAL214C, VAL214F
• D-E: ALA111E, ALA127D, ALA127E, ALA131E, ALA157D, ALA157E, ALA159D, ALA159E, ALA182E, ALA183E, ALA205E, ALA218E, ALA219E, ALA240E, ALA94D, ARG103D, ARG103E, ARG165D, ARG165E, ARG206E, ARG217E, ARG225D, ARG225E, ARG227D, ARG227E, ARG246E, ARG77D, ARG91D, ARG92D, ASN145D, ASN152D, ASN189E, ASN207E, ASN212E, ASN234E, ASP129E, ASP160D, ASP160E, ASP236E, ASP243E, ASP249E, ASP80D, CYS128D, CYS128E, CYS226E, GLN166D, GLN233E, GLN244E, GLN87D, GLN96D, GLN98D, GLU143D, GLU184D, GLU184E, GLU190E, GLU203E, GLU210E, GLU228D, GLU228E, GLU232E, GLU235E, GLU84D, GLU88D, GLU93D, GLY147D, GLY151D, GLY163D, GLY174D, GLY186E, GLY222E, HIS164D, HIS164E, HIS221E, ILE110E, ILE132E, ILE144D, ILE148D, ILE171D, ILE90D, LEU102D, LEU125D, LEU125E, LEU130E, LEU141D, LEU153D, LEU168D, LEU187E, LEU204E, LEU208E, LEU216E, LEU229D, LEU229E, LEU238E, LEU242E, LYS100D, LYS107E, LYS156D, LYS175D, LYS181D, LYS211E, LYS220E, LYS224D, LYS224E, LYS241E, MET104D, MET104E, MET158D, MET172D, MET185E, MET70D, PHE122D, PHE122E, PHE139E, PHE223E, PHE76D, PRO108E, PRO124D, PRO124E, PRO149D, PRO150D, PRO213E, SER123D, SER123E, SER142D, SER155D, SER167D, SER245E, SER95D, THR109E, THR161D, THR161E, THR173D, THR230E, TRP146D, TRP231D, TRP231E, TRP66E, TRP99D, TYR169D, TYR170D, TYR237E, TYR239E, TYR75D, VAL113E, VAL126D, VAL126E, VAL154D, VAL162D, VAL162E, VAL188E, VAL200E, VAL214E, VAL215E, VAL56E, VAL79D
• D-F: ALA111D, ALA127D, ALA127F, ALA131D, ALA157D, ALA157F, ALA159D, ALA159F, ALA182D, ALA183D, ALA205D, ALA218D, ALA219D, ALA240D, ALA81F, ALA94F, ARG103D, ARG103F, ARG165D, ARG165F, ARG206D, ARG217D, ARG225D, ARG225F, ARG227D, ARG227F, ARG246D, ARG91F, ARG92F, ASN145F, ASN152F, ASN189D, ASN207D, ASN212D, ASN234D, ASP129D, ASP160D, ASP160F, ASP236D, ASP243D, ASP80F, CYS128D, CYS128F, CYS226D, GLN166F, GLN233D, GLN244D, GLN87F, GLN96F, GLN98F, GLU143F, GLU190D, GLU203D, GLU210D, GLU228D, GLU228F, GLU232D, GLU235D, GLU84F, GLU88F, GLU93F, GLY147F, GLY151F, GLY163F, GLY174F, GLY186D, GLY222D, HIS164D, HIS164F, HIS221D, ILE110D, ILE132D, ILE144F, ILE148F, ILE171F, ILE90F, LEU102F, LEU125D, LEU125F, LEU130D, LEU141F, LEU153F, LEU168F, LEU187D, LEU204D, LEU208D, LEU216D, LEU229D, LEU229F, LEU238D, LEU242D, LYS100F, LYS107D, LYS156F, LYS175F, LYS211D, LYS220D, LYS224D, LYS224F, LYS241D, MET104D, MET104F, MET158F, MET172F, MET185D, MET70F, PHE122D, PHE122F, PHE139D, PHE223D, PHE76F, PRO108D, PRO124D, PRO124F, PRO149F, PRO150F, PRO213D, SER123D, SER123F, SER142F, SER155F, SER167F, SER245D, SER95F, THR109D, THR161D, THR161F, THR173F, THR230D, TRP146F, TRP231D, TRP231F, TRP66D, TRP99F, TYR169F, TYR170F, TYR237D, TYR239D, TYR75F, VAL113D, VAL126D, VAL126F, VAL154F, VAL162D, VAL162F, VAL188D, VAL200D, VAL214D, VAL215D, VAL56D, VAL79F
• E-F: ALA111F, ALA127E, ALA127F, ALA131F, ALA157E, ALA157F, ALA159E, ALA159F, ALA182F, ALA183F, ALA205F, ALA218F, ALA219F, ALA240F, ALA94E, ARG103E, ARG103F, ARG165E, ARG165F, ARG217F, ARG225E, ARG225F, ARG227E, ARG227F, ARG246F, ARG91E, ARG92E, ASN145E, ASN152E, ASN189F, ASN207F, ASN212F, ASN234F, ASN38E, ASP129F, ASP160E, ASP160F, ASP236F, ASP243F, CYS128E, CYS128F, CYS226F, GLN166E, GLN233F, GLN244F, GLN87E, GLN96E, GLN98E, GLU143E, GLU184F, GLU190F, GLU203F, GLU210F, GLU228E, GLU228F, GLU232F, GLU235F, GLU84E, GLU88E, GLU93E, GLY147E, GLY151E, GLY163E, GLY174E, GLY186F, GLY222F, HIS164E, HIS164F, HIS221F, ILE110F, ILE132F, ILE144E, ILE148E, ILE171E, ILE90E, LEU102E, LEU125E, LEU125F, LEU130F, LEU141E, LEU153E, LEU168E, LEU187F, LEU204F, LEU208F, LEU216F, LEU229E, LEU229F, LEU238F, LEU242F, LYS100E, LYS107F, LYS156E, LYS175E, LYS181E, LYS211F, LYS220F, LYS224E, LYS224F, LYS241F, MET104E, MET104F, MET158E, MET172E, MET185F, MET70E, PHE122E, PHE122F, PHE139F, PHE223F, PHE76E, PRO108F, PRO124E, PRO124F, PRO149E, PRO150E, PRO213F, SER123E, SER123F, SER142E, SER155E, SER167E, SER245F, SER95E, THR109F, THR161E, THR161F, THR173E, THR230F, TRP231E, TRP231F, TRP66F, TRP99E, TYR146E, TYR169E, TYR170E, TYR237F, TYR239F, TYR75E, VAL113F, VAL126E, VAL126F, VAL154E, VAL162E, VAL162F, VAL188F, VAL200F, VAL214F, VAL215F, VAL56F