1S8A

h98q mutant of methylglyoxal synthase from e. coli complexed with phosphoglycolic acid

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: B-E
  • Int. Res.: 127
  • Norm. En. per Res.: -4.7924
• 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	-44.1622	-7.0212	-324.208	-375.3914	120	12	11	13627	0	20	16
A-C	0.0	4.099	-23.1164	-19.0174	20	0	2	1054	0	2	5
A-E	0.0	4.3171	-24.5196	-20.2025	21	0	2	1098	0	2	5
A-F	-60.58	-141.8129	-399.685	-602.078	130	29	3	16319	12	16	27
B-D	0.0	4.136	-27.5428	-23.4068	20	1	2	1181	0	2	5
B-E	-61.5941	-139.1113	-407.924	-608.6294	127	20	3	16033	12	15	25
B-F	0.0	3.8119	-20.3891	-16.5772	20	0	2	1001	0	2	5
C-D	-53.8851	-137.5292	-396.466	-587.8803	126	27	4	15950	12	15	25
C-E	0.0	4.2658	-24.5938	-20.328	21	0	2	1053	0	2	4
C-F	-32.6233	-3.4199	-321.121	-357.1642	121	14	11	13930	0	20	18
D-E	-33.2734	-9.7715	-336.08	-379.1248	122	8	11	13889	0	20	17
D-F	0.0	4.1063	-23.6378	-19.5315	20	0	2	1068	0	2	5

Interface residues

• A-B: ALA104A, ALA104B, ALA109A, ALA109B, ALA117A, ALA117B, ALA121A, ALA121B, ALA123A, ALA123B, ALA135A, ALA135B, ARG107A, ARG107B, ARG32A, ARG32B, ASN113A, ASN113B, ASN119A, ASN119B, ASN133A, ASN133B, ASN94A, ASN94B, ASP124A, ASP124B, ASP134A, ASP134B, ASP137A, ASP137B, ASP84A, ASP84B, ASP91A, ASP91B, ASP99A, ASP99B, CYS22A, CYS22B, GLN128A, GLN128B, GLU2A, HIS131A, HIS131B, HIS21A, HIS21B, ILE114A, ILE114B, ILE126A, ILE126B, ILE127A, ILE127B, ILE138A, ILE138B, ILE140A, ILE140B, LEU105A, LEU105B, LEU106A, LEU106B, LEU108A, LEU108B, LEU139A, LEU139B, LEU3A, LEU3B, LEU86A, LEU86B, LEU8A, LEU8B, LEU93A, LEU93B, LYS103A, LYS103B, LYS12A, LYS12B, MET1B, MET25A, MET25B, PHE125A, PHE125B, PHE132A, PHE132B, PHE88A, PHE88B, PHE89A, PHE89B, PRO115A, PRO115B, PRO130A, PRO130B, PRO141A, PRO141B, PRO92A, PRO92B, PRO9A, SER129A, SER129B, SER28A, THR110A, THR110B, THR118A, THR118B, THR122A, THR122B, TRP112A, TRP112B, TRP90A, TRP90B, TYR146A, TYR146B, VAL111A, VAL111B, VAL116A, VAL116B, VAL120A, VAL120B, VAL136A, VAL136B, VAL85A, VAL85B
• A-C: ALA95A, ALA95C, ASN94C, ASP101A, ASP91C, ASP99A, ASP99C, GLN98A, GLY66A, GLY69A, LEU93C, LYS103C, MET68A, PRO100A, PRO67A, PRO92C, PRO97A, TRP90C, VAL96A, VAL96C
• A-E: ALA95A, ALA95E, ASN94A, ASP101E, ASP91A, ASP99A, ASP99E, GLN98E, GLY66E, GLY69E, LEU93A, LYS103A, MET68E, PRO100E, PRO67E, PRO92A, PRO97E, SER65E, TRP90A, VAL96A, VAL96E
• A-F: ALA104A, ALA104F, ALA109A, ALA109F, ALA148A, ALA148F, ALA18A, ALA18F, ALA62A, ALA62F, ALA76A, ALA76F, ARG107A, ARG107F, ARG150A, ARG150F, ARG54A, ARG54F, ASN50A, ASN50F, ASP101A, ASP101F, ASP142A, ASP142F, ASP149A, ASP149F, ASP20A, ASP20F, ASP71A, ASP71F, ASP99A, ASP99F, GLN144A, GLN144F, GLN72A, GLN72F, GLN73A, GLN73F, GLN98A, GLN98F, GLU2A, GLU2F, GLU80A, GLU80F, GLY46A, GLY46F, GLY49A, GLY49F, GLY66A, GLY66F, GLY69A, GLY69F, GLY70A, GLY70F, GLY75A, GLY75F, GLY81A, GLY81F, HIS19A, HIS19F, ILE140A, ILE140F, ILE52A, ILE52F, ILE78A, ILE78F, LEU105A, LEU105F, LEU106A, LEU106F, LEU108A, LEU108F, LEU147A, LEU147F, LEU151A, LEU151F, LEU3A, LEU3F, LEU51A, LEU51F, LEU64A, LEU64F, LEU77A, LEU77F, LYS103A, LYS103F, LYS152A, LYS152F, LYS23A, LYS23F, LYS82A, LYS82F, MET1F, MET63A, MET63F, MET68A, MET68F, PRO100A, PRO100F, PRO141A, PRO141F, PRO67A, PRO67F, PRO97A, PRO97F, SER53F, SER65A, SER65F, SER79A, SER79F, THR45A, THR45F, THR47A, THR47F, THR48A, THR48F, TRP112A, TRP112F, TYR143A, TYR143F, TYR146A, TYR146F, VAL102A, VAL102F, VAL111A, VAL111F, VAL74A, VAL74F, VAL96A, VAL96F
• B-D: ALA95B, ALA95D, ASN94D, ASP101B, ASP91D, ASP99B, ASP99D, GLN98B, GLY66B, GLY69B, LEU93D, LYS103D, MET68B, PRO100B, PRO67B, PRO92D, PRO97B, TRP90D, VAL96B, VAL96D
• B-E: ALA104B, ALA104E, ALA109B, ALA109E, ALA148B, ALA148E, ALA18B, ALA18E, ALA62B, ALA62E, ALA76B, ALA76E, ARG107B, ARG107E, ARG150B, ARG150E, ARG54B, ARG54E, ASN50B, ASN50E, ASP101B, ASP101E, ASP142B, ASP142E, ASP149B, ASP149E, ASP20B, ASP20E, ASP71B, ASP71E, ASP99B, ASP99E, GLN144B, GLN144E, GLN72B, GLN72E, GLN73B, GLN73E, GLN98B, GLN98E, GLU80B, GLU80E, GLY46B, GLY46E, GLY49B, GLY49E, GLY66B, GLY66E, GLY69B, GLY69E, GLY70B, GLY70E, GLY75B, GLY75E, GLY81B, GLY81E, HIS19B, HIS19E, ILE140B, ILE140E, ILE52B, ILE52E, ILE78B, ILE78E, LEU105B, LEU105E, LEU106B, LEU106E, LEU108B, LEU108E, LEU147B, LEU147E, LEU151B, LEU151E, LEU3B, LEU3E, LEU51B, LEU51E, LEU64B, LEU64E, LEU77B, LEU77E, LYS103B, LYS103E, LYS152B, LYS23B, LYS23E, LYS82B, LYS82E, MET1B, MET1E, MET63B, MET63E, MET68B, MET68E, PRO100B, PRO100E, PRO141B, PRO141E, PRO67B, PRO67E, PRO97B, PRO97E, SER65B, SER65E, SER79B, SER79E, THR45B, THR45E, THR47B, THR47E, THR48B, THR48E, TRP112B, TRP112E, TYR143B, TYR143E, TYR146B, TYR146E, VAL102B, VAL102E, VAL111B, VAL111E, VAL74B, VAL74E, VAL96B, VAL96E
• B-F: ALA95B, ALA95F, ASN94B, ASP101F, ASP91B, ASP99B, ASP99F, GLN98F, GLY66F, GLY69F, LEU93B, LYS103B, MET68F, PRO100F, PRO67F, PRO92B, PRO97F, TRP90B, VAL96B, VAL96F
• C-D: ALA104C, ALA104D, ALA109C, ALA109D, ALA148C, ALA148D, ALA18C, ALA18D, ALA62C, ALA62D, ALA76C, ALA76D, ARG107C, ARG107D, ARG150C, ARG150D, ARG54C, ARG54D, ASN50C, ASN50D, ASP101C, ASP101D, ASP142C, ASP142D, ASP149C, ASP149D, ASP20C, ASP20D, ASP71C, ASP71D, ASP99C, ASP99D, GLN144C, GLN144D, GLN72C, GLN72D, GLN73C, GLN73D, GLN98C, GLN98D, GLU80C, GLU80D, GLY46C, GLY46D, GLY49C, GLY49D, GLY66C, GLY66D, GLY69C, GLY69D, GLY70C, GLY70D, GLY75C, GLY75D, GLY81C, GLY81D, HIS19C, HIS19D, ILE140C, ILE140D, ILE52D, ILE78C, ILE78D, LEU105C, LEU105D, LEU106C, LEU106D, LEU108C, LEU108D, LEU147C, LEU147D, LEU151C, LEU151D, LEU3C, LEU3D, LEU51C, LEU51D, LEU64C, LEU64D, LEU77C, LEU77D, LYS103C, LYS103D, LYS152C, LYS23C, LYS23D, LYS82C, LYS82D, MET1C, MET1D, MET63C, MET63D, MET68C, MET68D, PRO100C, PRO100D, PRO141C, PRO141D, PRO67C, PRO67D, PRO97C, PRO97D, SER65C, SER65D, SER79C, SER79D, THR45C, THR45D, THR47C, THR47D, THR48C, THR48D, TRP112C, TRP112D, TYR143C, TYR143D, TYR146C, TYR146D, VAL102C, VAL102D, VAL111C, VAL111D, VAL74C, VAL74D, VAL96C, VAL96D
• C-E: ALA95C, ALA95E, ASN94C, ASN94E, ASP101C, ASP91E, ASP99C, ASP99E, GLN98C, GLY66C, GLY69C, LEU93E, LYS103E, MET68C, PRO100C, PRO67C, PRO92E, PRO97C, TRP90E, VAL96C, VAL96E
• C-F: ALA104C, ALA104F, ALA109C, ALA109F, ALA10F, ALA117C, ALA117F, ALA121C, ALA121F, ALA123C, ALA123F, ALA135C, ALA135F, ARG107C, ARG107F, ARG32C, ARG32F, ASN113C, ASN113F, ASN119C, ASN119F, ASN133C, ASN133F, ASN94C, ASN94F, ASP124C, ASP124F, ASP134C, ASP134F, ASP137C, ASP137F, ASP84C, ASP84F, ASP91C, ASP91F, ASP99C, ASP99F, CYS22C, CYS22F, GLN128C, GLN128F, HIS131C, HIS131F, HIS21C, HIS21F, ILE114C, ILE114F, ILE126C, ILE126F, ILE127C, ILE127F, ILE138C, ILE138F, ILE140C, ILE140F, LEU105C, LEU105F, LEU106C, LEU106F, LEU108C, LEU108F, LEU139C, LEU139F, LEU3C, LEU3F, LEU86C, LEU86F, LEU8C, LEU8F, LEU93C, LEU93F, LYS103C, LYS103F, LYS12C, LYS12F, MET1C, MET1F, MET25C, MET25F, PHE125C, PHE125F, PHE132C, PHE132F, PHE88C, PHE88F, PHE89C, PHE89F, PRO115C, PRO115F, PRO130C, PRO130F, PRO141C, PRO141F, PRO92C, PRO92F, PRO9F, SER129C, SER129F, SER28F, THR110C, THR110F, THR118C, THR118F, THR122C, THR122F, TRP112C, TRP112F, TRP90C, TRP90F, TYR146C, TYR146F, VAL111C, VAL111F, VAL116C, VAL116F, VAL120C, VAL120F, VAL136C, VAL136F, VAL85C, VAL85F
• D-E: ALA104D, ALA104E, ALA109D, ALA109E, ALA117D, ALA117E, ALA121D, ALA121E, ALA123D, ALA123E, ALA135D, ALA135E, ALA95D, ARG107D, ARG107E, ARG32D, ARG32E, ASN113D, ASN113E, ASN119D, ASN119E, ASN133D, ASN133E, ASN94D, ASN94E, ASP124D, ASP124E, ASP134D, ASP134E, ASP137D, ASP137E, ASP84D, ASP84E, ASP91D, ASP91E, ASP99D, ASP99E, CYS22D, CYS22E, GLN128D, GLN128E, HIS131D, HIS131E, HIS21D, HIS21E, ILE114D, ILE114E, ILE126D, ILE126E, ILE127D, ILE127E, ILE138D, ILE138E, ILE140D, ILE140E, LEU105D, LEU105E, LEU106D, LEU106E, LEU108D, LEU108E, LEU139D, LEU139E, LEU3D, LEU3E, LEU86D, LEU86E, LEU8D, LEU8E, LEU93D, LEU93E, LYS103D, LYS103E, LYS12D, LYS12E, MET1D, MET1E, MET25D, MET25E, PHE125D, PHE125E, PHE132D, PHE132E, PHE88D, PHE88E, PHE89D, PHE89E, PRO115D, PRO115E, PRO130D, PRO130E, PRO141D, PRO141E, PRO92D, PRO92E, PRO9E, SER129D, SER129E, SER28D, SER28E, THR110D, THR110E, THR118D, THR118E, THR122D, THR122E, TRP112D, TRP112E, TRP90D, TRP90E, TYR146D, TYR146E, VAL111D, VAL111E, VAL116D, VAL116E, VAL120D, VAL120E, VAL136D, VAL136E, VAL85D, VAL85E
• D-F: ALA95D, ALA95F, ASN94F, ASP101D, ASP91F, ASP99D, ASP99F, GLN98D, GLY66D, GLY69D, LEU93F, LYS103F, MET68D, PRO100D, PRO67D, PRO92F, PRO97D, TRP90F, VAL96D, VAL96F