1WO8

crystal structure of methylglyoxal synthase from thermus thermophilus hb8

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: A-F
  • Int. Res.: 72
  • Norm. En. per Res.: -4.7153
• Hub Node: A(4)

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	-57.3909	-5.8955	-228.123	-291.4094	90	2	7	9332	0	12	13
A-C	0.0	0.0	-26.1862	-26.1862	21	2	1	1166	0	5	5
A-E	0.0	0.0	-27.5505	-27.5505	20	1	1	1187	0	5	5
A-F	-59.2956	-47.1315	-233.073	-339.5002	72	13	17	9684	4	24	20
B-C	-57.5472	-47.5157	-229.064	-334.1269	72	14	17	9634	4	21	21
B-D	0.0	0.0	-27.4637	-27.4637	20	0	1	1174	0	5	5
B-F	0.0	0.0	-27.7973	-27.7973	20	0	1	1175	0	6	5
C-D	-39.1061	-5.8511	-235.478	-280.4351	90	0	7	9565	0	12	14
C-E	0.0	0.0	-26.7989	-26.7989	19	0	1	1136	0	5	5
D-E	-54.8158	-46.1007	-230.743	-331.6595	72	14	17	9721	4	22	21
D-F	0.0	0.0	-27.5604	-27.5604	20	0	1	1163	0	5	5
E-F	-40.0506	-5.7892	-228.156	-273.9958	91	0	5	9399	0	12	14

Interface residues

• A-B: ALA107A, ALA107B, ALA112A, ALA112B, ALA113A, ALA113B, ALA115A, ALA115B, ALA118A, ALA118B, ALA75A, ALA75B, ALA85A, ALA85B, ALA94B, ARG121A, ARG97A, ARG97B, ASN100A, ASN100B, ASN109A, ASN109B, ASP81A, ASP81B, CYS99A, CYS99B, GLN80A, GLN80B, GLN93A, GLN93B, GLU114A, GLU114B, GLU89A, GLU89B, GLY103A, GLY103B, HIS102A, HIS102B, HIS9A, HIS9B, ILE117A, ILE117B, ILE120A, ILE120B, LEU106A, LEU106B, LEU110A, LEU110B, LEU116A, LEU116B, LEU74A, LEU74B, LEU79A, LEU79B, LEU83A, LEU83B, LYS122A, LYS122B, LYS12A, LYS12B, LYS86A, LYS86B, MET96A, MET96B, PHE78A, PHE78B, PRO105A, PRO105B, PRO82A, PRO82B, THR108A, THR108B, THR84A, THR84B, TRP119A, TRP119B, VAL101A, VAL101B, VAL104A, VAL104B, VAL111A, VAL111B, VAL68A, VAL68B, VAL76A, VAL76B, VAL92A, VAL92B, VAL98A, VAL98B
• A-C: ALA85A, ALA85C, ASP81A, ASP91C, GLN93A, GLU89A, GLU89C, GLY56C, GLY59C, HIS88C, LEU58C, LEU83A, LYS86A, LYS86C, PRO57C, PRO82A, PRO87C, PRO90C, SER55C, THR84A, THR84C
• A-E: ALA85A, ALA85E, ASP81E, GLN93E, GLU89A, GLU89E, GLY56A, GLY59A, HIS88A, LEU58A, LEU83E, LYS86A, LYS86E, PRO57A, PRO82E, PRO87A, PRO90A, SER55A, THR84A, THR84E
• A-F: ALA66A, ALA66F, ALA69A, ALA69F, ALA94A, ALA94F, ARG67A, ARG67F, ARG97A, ARG97F, ASP61A, ASP61F, ASP91A, ASP91F, CYS99A, CYS99F, GLN63A, GLN63F, GLN93A, GLN93F, GLU70A, GLU70F, GLU89A, GLU89F, GLY56A, GLY56F, GLY59A, GLY59F, GLY60A, GLY60F, GLY65A, GLY65F, GLY71A, GLY71F, HIS102A, HIS102F, HIS88A, HIS88F, ILE64A, ILE64F, LEU54A, LEU54F, LEU58A, LEU58F, LEU62A, LEU62F, LEU95A, LEU95F, LYS72A, LYS72F, LYS86A, LYS86F, MET96A, MET96F, PRO57A, PRO57F, PRO87A, PRO87F, PRO90A, PRO90F, SER55A, SER55F, VAL101A, VAL101F, VAL53A, VAL53F, VAL68A, VAL68F, VAL92A, VAL92F, VAL98A, VAL98F
• B-C: ALA66B, ALA66C, ALA69B, ALA69C, ALA94B, ALA94C, ARG67B, ARG67C, ARG97B, ARG97C, ASP61B, ASP61C, ASP91B, ASP91C, CYS99B, CYS99C, GLN63B, GLN63C, GLN93B, GLN93C, GLU70B, GLU70C, GLU89B, GLU89C, GLY56B, GLY56C, GLY59B, GLY59C, GLY60B, GLY60C, GLY65B, GLY65C, GLY71B, GLY71C, HIS102B, HIS102C, HIS88B, HIS88C, ILE64B, ILE64C, LEU54B, LEU54C, LEU58B, LEU58C, LEU62B, LEU62C, LEU95B, LEU95C, LYS72B, LYS72C, LYS86B, LYS86C, MET96B, MET96C, PRO57B, PRO57C, PRO87B, PRO87C, PRO90B, PRO90C, SER55B, SER55C, VAL101B, VAL101C, VAL53B, VAL53C, VAL68B, VAL68C, VAL92B, VAL92C, VAL98B, VAL98C
• B-D: ALA85B, ALA85D, ASP81D, GLN93D, GLU89B, GLU89D, GLY56B, GLY59B, HIS88B, LEU58B, LEU83D, LYS86B, LYS86D, PRO57B, PRO82D, PRO87B, PRO90B, SER55B, THR84B, THR84D
• B-F: ALA85B, ALA85F, ASP81B, GLN93B, GLU89B, GLU89F, GLY56F, GLY59F, HIS88F, LEU58F, LEU83B, LYS86B, LYS86F, PRO57F, PRO82B, PRO87F, PRO90F, SER55F, THR84B, THR84F
• C-D: ALA107C, ALA107D, ALA112C, ALA112D, ALA113C, ALA113D, ALA115C, ALA115D, ALA118C, ALA118D, ALA75C, ALA75D, ALA85C, ALA85D, ARG121C, ARG121D, ARG97C, ARG97D, ASN100C, ASN100D, ASN109C, ASN109D, ASP81C, ASP81D, CYS99C, CYS99D, GLN80C, GLN80D, GLN93C, GLN93D, GLU114C, GLU114D, GLU89C, GLU89D, GLY103C, GLY103D, HIS102C, HIS102D, HIS9C, HIS9D, ILE117C, ILE117D, ILE120C, ILE120D, LEU106C, LEU106D, LEU110C, LEU110D, LEU116C, LEU116D, LEU74C, LEU74D, LEU79C, LEU79D, LEU83C, LEU83D, LYS122C, LYS122D, LYS12C, LYS12D, LYS86C, LYS86D, MET96C, MET96D, PHE78C, PHE78D, PRO105C, PRO105D, PRO82C, PRO82D, THR108C, THR108D, THR84C, THR84D, TRP119C, TRP119D, VAL101C, VAL101D, VAL104C, VAL104D, VAL111C, VAL111D, VAL68C, VAL68D, VAL76C, VAL76D, VAL92C, VAL92D, VAL98C, VAL98D
• C-E: ALA85C, ALA85E, ASP81C, GLN93C, GLU89C, GLU89E, GLY56E, GLY59E, HIS88E, LEU58E, LEU83C, LYS86C, LYS86E, PRO57E, PRO82C, PRO87E, PRO90E, SER55E, THR84C
• D-E: ALA66D, ALA66E, ALA69D, ALA69E, ALA94D, ALA94E, ARG67D, ARG67E, ARG97D, ARG97E, ASP61D, ASP61E, ASP91D, ASP91E, CYS99D, CYS99E, GLN63D, GLN63E, GLN93D, GLN93E, GLU70D, GLU70E, GLU89D, GLU89E, GLY56D, GLY56E, GLY59D, GLY59E, GLY60D, GLY60E, GLY65D, GLY65E, GLY71D, GLY71E, HIS102D, HIS102E, HIS88D, HIS88E, ILE64D, ILE64E, LEU54D, LEU54E, LEU58D, LEU58E, LEU62D, LEU62E, LEU95D, LEU95E, LYS72D, LYS72E, LYS86D, LYS86E, MET96D, MET96E, PRO57D, PRO57E, PRO87D, PRO87E, PRO90D, PRO90E, SER55D, SER55E, VAL101D, VAL101E, VAL53D, VAL53E, VAL68D, VAL68E, VAL92D, VAL92E, VAL98D, VAL98E
• D-F: ALA85D, ALA85F, ASP81F, GLN93F, GLU89D, GLU89F, GLY56D, GLY59D, HIS88D, LEU58D, LEU83F, LYS86D, LYS86F, PRO57D, PRO82F, PRO87D, PRO90D, SER55D, THR84D, THR84F
• E-F: ALA107E, ALA107F, ALA112E, ALA112F, ALA113E, ALA113F, ALA115E, ALA115F, ALA118E, ALA118F, ALA75E, ALA75F, ALA85E, ALA85F, ALA94F, ARG121E, ARG121F, ARG97E, ARG97F, ASN100E, ASN100F, ASN109E, ASN109F, ASP81E, ASP81F, CYS99E, CYS99F, GLN80E, GLN80F, GLN93E, GLN93F, GLU114E, GLU114F, GLU89E, GLU89F, GLY103E, GLY103F, HIS102E, HIS102F, HIS9E, HIS9F, ILE117E, ILE117F, ILE120E, ILE120F, LEU106E, LEU106F, LEU110E, LEU110F, LEU116E, LEU116F, LEU74E, LEU74F, LEU79E, LEU79F, LEU83E, LEU83F, LYS122E, LYS122F, LYS12E, LYS12F, LYS86E, LYS86F, MET96E, MET96F, PHE78E, PHE78F, PRO105E, PRO105F, PRO82E, PRO82F, THR108E, THR108F, THR84E, THR84F, TRP119E, TRP119F, VAL101E, VAL101F, VAL104E, VAL104F, VAL111E, VAL111F, VAL68E, VAL68F, VAL76E, VAL76F, VAL92E, VAL92F, VAL98E, VAL98F