2C21

specificity of the trypanothione-dependednt leishmania major glyoxalase i: structure and biochemical comparison with the human enzyme

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: C-E
  • Int. Res.: 6
  • Norm. En. per Res.: -6.1806
• 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	-263.8951	-95.5884	-754.937	-1114.4204	191	32	13	27804	7	77	69
A-C	0.0	-2.8717	-0.3487	-3.2204	5	0	0	84	0	4	5
A-D	0.0	0.0	-0.0015	-0.0015	2	0	0	1	0	2	4
A-F	0.0	8.1571	-0.1295	8.0276	6	0	0	20	0	12	2
B-C	-25.8433	17.857	-114.201	-122.1873	55	4	0	4729	0	42	47
B-D	0.0	-11.5167	-4.7856	-16.3022	5	0	0	165	2	4	5
C-D	-281.9582	-98.322	-765.556	-1145.8363	191	33	13	28094	7	80	67
C-E	-13.8642	-18.5719	-4.6474	-37.0834	6	1	0	160	2	4	5
C-F	0.0	0.0	-0.0028	-0.0028	2	0	0	1	0	2	4
D-E	-10.0021	22.4557	-115.637	-103.1834	54	4	0	4869	0	44	47
D-F	0.0	-6.2464	-0.5207	-6.7671	5	0	0	101	0	4	4
E-F	-265.8264	-101.9622	-783.572	-1151.3606	194	31	13	28570	8	78	69

Interface residues

• A-B: ALA131A, ALA131B, ALA133A, ALA133B, ALA141A, ALA141B, ALA74A, ALA74B, ALA79A, ALA79B, ARG12A, ARG12B, ARG26A, ARG26B, ARG33A, ARG33B, ARG4A, ARG4B, ARG5A, ARG5B, ASN123A, ASN123B, ASN63A, ASN63B, ASP115A, ASP115B, ASP134A, ASP134B, ASP36A, ASP36B, ASP72A, ASP72B, ASP84A, ASP84B, ASP91A, ASP91B, GLN138A, GLN138B, GLU120A, GLU120B, GLU124A, GLU124B, GLU129A, GLU129B, GLU132A, GLU132B, GLU137A, GLU137B, GLU25A, GLU25B, GLU52A, GLU52B, GLU59A, GLU59B, GLU73A, GLU73B, GLU83A, GLU83B, GLU87A, GLU87B, GLY139A, GLY139B, GLY28A, GLY28B, GLY48A, GLY48B, GLY50A, GLY50B, GLY76A, GLY76B, GLY81A, GLY81B, HIS71A, HIS71B, HIS77A, HIS77B, HIS8A, HIS8B, ILE119B, ILE11A, ILE11B, ILE78A, ILE78B, ILE80A, ILE80B, LEU121A, LEU121B, LEU122A, LEU122B, LEU27A, LEU27B, LEU32A, LEU32B, LEU44A, LEU44B, LEU47A, LEU47B, LEU58A, LEU58B, LEU7A, LEU7B, LEU88A, LEU88B, LYS125A, LYS125B, LYS130A, LYS130B, LYS136A, LYS136B, LYS30A, LYS30B, LYS34A, LYS34B, LYS70A, LYS70B, MET108A, MET108B, MET10A, MET10B, MET127A, MET127B, MET128A, MET128B, MET135A, MET135B, MET29A, MET29B, MET53A, MET53B, MET6A, MET6B, MET92A, MET92B, PHE107A, PHE107B, PHE110A, PHE110B, PHE46A, PHE46B, PRO51A, PRO51B, SER3A, SER3B, SER54A, SER54B, SER55A, SER55B, SER68A, SER68B, THR126A, THR140A, THR140B, THR24A, THR24B, THR56A, THR56B, THR61A, THR61B, THR9A, THR9B, TRP35A, TRP35B, TYR117A, TYR117B, TYR118A, TYR118B, TYR23A, TYR23B, TYR42B, TYR49A, TYR49B, TYR69A, TYR69B, TYR75A, TYR75B, VAL13A, VAL13B, VAL31A, VAL31B, VAL45A, VAL45B, VAL57A, VAL57B, VAL66A, VAL66B, VAL82A, VAL82B, VAL85A, VAL85B, VAL89A, VAL89B
• A-C: ALA74A, ASP72A, GLU73A, LYS70C, SER68C
• A-D: GLU73D, LYS70A
• A-F: ASP96A, ASP96F, GLU73A, GLU73F, LYS70A, LYS70F
• B-C: ARG18B, ARG18C, ASP100B, ASP100C, ASP113B, ASP113C, ASP115B, ASP115C, ASP15B, ASP15C, ASP17B, ASP17C, ASP96B, ASP96C, GLY116B, GLY116C, GLY14B, GLY14C, GLY65B, GLY65C, HIS71B, HIS71C, HIS95B, HIS95C, LEU16B, LEU16C, LYS21B, LYS21C, LYS70B, LYS70C, PRO114B, PRO114C, PRO98B, PRO98C, SER68B, SER68C, THR67B, THR67C, TYR117B, TYR117C, TYR118B, TYR118C, TYR62B, TYR62C, TYR64C, TYR69B, TYR69C, VAL111B, VAL111C, VAL112B, VAL112C, VAL66B, VAL66C, VAL97B, VAL97C
• B-D: ALA74D, ASP72D, GLU73D, LYS70B, SER68B
• C-D: ALA131C, ALA131D, ALA133C, ALA133D, ALA141C, ALA141D, ALA74C, ALA74D, ALA79C, ALA79D, ARG12C, ARG12D, ARG26C, ARG26D, ARG33C, ARG33D, ARG4C, ARG4D, ARG5C, ARG5D, ASN123C, ASN123D, ASN63C, ASN63D, ASP115C, ASP115D, ASP134C, ASP134D, ASP36C, ASP36D, ASP72C, ASP72D, ASP84C, ASP84D, ASP91C, ASP91D, GLN138C, GLN138D, GLU120C, GLU120D, GLU124C, GLU124D, GLU129C, GLU129D, GLU132C, GLU132D, GLU137C, GLU137D, GLU25C, GLU25D, GLU52C, GLU52D, GLU59C, GLU59D, GLU73C, GLU73D, GLU83C, GLU83D, GLU87C, GLU87D, GLY139C, GLY139D, GLY28C, GLY28D, GLY48C, GLY48D, GLY50C, GLY50D, GLY76C, GLY76D, GLY81C, GLY81D, HIS71C, HIS71D, HIS77C, HIS77D, HIS8C, HIS8D, ILE11C, ILE11D, ILE78C, ILE78D, ILE80C, ILE80D, LEU121C, LEU121D, LEU122C, LEU122D, LEU27C, LEU27D, LEU32C, LEU32D, LEU44C, LEU44D, LEU47C, LEU47D, LEU58C, LEU58D, LEU7C, LEU7D, LEU88C, LEU88D, LYS125C, LYS125D, LYS130C, LYS130D, LYS136C, LYS136D, LYS30C, LYS30D, LYS34C, LYS34D, LYS70C, LYS70D, MET108C, MET108D, MET10C, MET10D, MET127C, MET127D, MET128C, MET128D, MET135C, MET135D, MET29C, MET29D, MET53C, MET53D, MET6C, MET6D, MET92C, MET92D, PHE107C, PHE107D, PHE110C, PHE110D, PHE46C, PHE46D, PRO51C, PRO51D, SER3C, SER3D, SER54C, SER54D, SER55C, SER55D, SER68C, SER68D, THR126D, THR140C, THR140D, THR24C, THR24D, THR56C, THR56D, THR61C, THR61D, THR9C, THR9D, TRP35C, TRP35D, TYR117C, TYR117D, TYR118C, TYR118D, TYR23C, TYR23D, TYR42C, TYR42D, TYR49C, TYR49D, TYR69C, TYR69D, TYR75C, TYR75D, VAL13C, VAL13D, VAL31C, VAL31D, VAL45C, VAL45D, VAL57C, VAL57D, VAL66C, VAL66D, VAL82C, VAL82D, VAL85C, VAL85D, VAL89C, VAL89D
• C-E: ALA74C, ASP72C, GLU73C, LYS70C, LYS70E, SER68E
• C-F: GLU73C, LYS70F
• D-E: ARG18D, ARG18E, ASP100D, ASP100E, ASP113D, ASP113E, ASP115D, ASP115E, ASP15D, ASP15E, ASP17D, ASP17E, ASP96D, ASP96E, GLY116D, GLY116E, GLY14D, GLY14E, GLY65D, GLY65E, HIS71D, HIS71E, HIS95D, LEU16D, LEU16E, LYS21D, LYS21E, LYS70D, LYS70E, PRO114D, PRO114E, PRO98D, PRO98E, SER68D, SER68E, THR67D, THR67E, TYR117D, TYR117E, TYR118D, TYR118E, TYR62D, TYR62E, TYR64E, TYR69D, TYR69E, VAL111D, VAL111E, VAL112D, VAL112E, VAL66D, VAL66E, VAL97D, VAL97E
• D-F: ALA74F, ASP72F, GLU73F, LYS70D, SER68D
• E-F: ALA131E, ALA131F, ALA133E, ALA133F, ALA141E, ALA141F, ALA74E, ALA74F, ALA79E, ALA79F, ARG12E, ARG12F, ARG26E, ARG26F, ARG33E, ARG33F, ARG4E, ARG4F, ARG5E, ARG5F, ASN123E, ASN123F, ASN63E, ASN63F, ASP115E, ASP115F, ASP134E, ASP134F, ASP36E, ASP36F, ASP72E, ASP72F, ASP84E, ASP84F, ASP91E, ASP91F, GLN138E, GLN138F, GLU120E, GLU120F, GLU124E, GLU124F, GLU129E, GLU129F, GLU132E, GLU132F, GLU137E, GLU137F, GLU25E, GLU25F, GLU52E, GLU52F, GLU59E, GLU59F, GLU73E, GLU73F, GLU83E, GLU83F, GLU87E, GLU87F, GLY139E, GLY139F, GLY28E, GLY28F, GLY48E, GLY48F, GLY50E, GLY50F, GLY76E, GLY76F, GLY81E, GLY81F, HIS71E, HIS71F, HIS77E, HIS77F, HIS8E, HIS8F, ILE119E, ILE119F, ILE11E, ILE11F, ILE78E, ILE78F, ILE80E, ILE80F, LEU121E, LEU121F, LEU122E, LEU122F, LEU27E, LEU27F, LEU32E, LEU32F, LEU44E, LEU44F, LEU47E, LEU47F, LEU58E, LEU58F, LEU7E, LEU7F, LEU88E, LEU88F, LYS125E, LYS125F, LYS130E, LYS130F, LYS136E, LYS136F, LYS30E, LYS30F, LYS34E, LYS34F, LYS70E, LYS70F, MET108E, MET108F, MET10E, MET10F, MET127E, MET127F, MET128E, MET128F, MET135E, MET135F, MET29E, MET29F, MET53E, MET53F, MET6E, MET6F, MET92E, MET92F, PHE107E, PHE107F, PHE110E, PHE110F, PHE46E, PHE46F, PRO51E, PRO51F, SER3E, SER3F, SER54E, SER54F, SER55E, SER55F, SER68E, SER68F, THR126E, THR126F, THR140E, THR140F, THR24E, THR24F, THR56E, THR56F, THR61E, THR61F, THR9E, THR9F, TRP35E, TRP35F, TYR117E, TYR117F, TYR118E, TYR118F, TYR23E, TYR23F, TYR42E, TYR42F, TYR49E, TYR49F, TYR69E, TYR69F, TYR75E, TYR75F, VAL13E, VAL13F, VAL31E, VAL31F, VAL45E, VAL45F, VAL57E, VAL57F, VAL66E, VAL66F, VAL82E, VAL82F, VAL85E, VAL85F, VAL89E, VAL89F