3Q37

identification of amino acids that account for long-range interactions in proteins using two triosephosphate isomerases from pathogenic trypanosomes.

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 138
  • Norm. En. per Res.: -5.247
• Hub Node: A(2)

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	-108.0825	-72.2273	-533.029	-713.3389	137	15	17	18833	4	16	16
A-C	-11.3516	0.0	-39.6572	-51.0088	30	2	1	1578	0	5	9
B-C	0.0	0.0	-0.0149	-0.0149	2	0	0	10	0	0	0
B-D	-7.5194	0.0	-21.9962	-29.5156	30	2	0	1123	0	12	10
C-D	-111.4652	-71.5908	-541.024	-724.08	138	19	17	19286	4	16	16

Interface residues

• A-B: ALA101A, ALA43A, ALA43B, ALA65A, ALA65B, ALA68A, ALA68B, ALA74A, ALA74B, ARG100A, ARG100B, ARG71A, ARG71B, ARG99A, ARG99B, ASN12A, ASN12B, ASN16A, ASN16B, ASN67A, ASN67B, ASP86A, ASP86B, CYS127A, CYS127B, CYS15A, CYS15B, GLN19A, GLN19B, GLN20A, GLN20B, GLN66A, GLN66B, GLN82A, GLN82B, GLU105A, GLU105B, GLU168A, GLU168B, GLU78A, GLU78B, GLU98A, GLU98B, GLY104A, GLY104B, GLY17A, GLY17B, GLY235A, GLY235B, GLY236A, GLY236B, GLY73A, GLY73B, GLY77A, GLY77B, GLY88A, GLY88B, GLY95A, GLY95B, HIS48A, HIS48B, HIS96A, HIS96B, ILE109A, ILE109B, ILE49A, ILE49B, ILE63A, ILE63B, ILE69A, ILE69B, ILE83A, ILE83B, ILE89A, ILE89B, LEU22A, LEU22B, LEU233A, LEU233B, LEU239A, LEU239B, LEU47A, LEU47B, LEU81A, LEU81B, LEU84A, LEU84B, LEU94A, LEU94B, LYS113A, LYS113B, LYS14A, LYS14B, LYS53A, LYS53B, LYS85A, LYS85B, MET51A, MET51B, PHE46A, PHE46B, PHE75A, PHE75B, PRO44A, PRO44B, PRO50A, PRO50B, SER18A, SER18B, SER21A, SER21B, SER72A, SER72B, SER80A, SER80B, SER97A, SER97B, THR45A, THR45B, THR52A, THR52B, THR70A, THR70B, THR76A, THR76B, TRP13A, TRP13B, TYR102A, TYR102B, TYR103A, TYR103B, TYR87A, TYR87B, VAL79A, VAL79B, VAL93A, VAL93B
• A-C: ALA115A, ALA116A, ALA117A, ALA119A, ALA172C, ALA179C, ARG162A, ARG71A, GLN182C, GLN183C, GLN82A, GLU158A, GLY121A, GLY174C, GLY176C, ILE173C, LEU81A, LYS177C, LYS218C, LYS85A, PHE122A, PRO181C, SER120A, SER156A, THR175C, THR180C, THR70A, TRP171C, VAL118A, VAL178C
• B-C: GLN20B, LYS240C
• B-D: ALA115D, ALA119D, ALA149D, ALA152D, ALA217B, ALA220B, ALA237B, ARG221B, ARG71D, ASN219B, GLN153D, GLN82D, GLU158D, GLU242B, GLU245B, GLY236B, LEU155D, LEU199D, LEU239B, LYS154D, LYS157D, LYS198D, LYS218B, LYS240B, PRO241B, SER156D, THR216B, TRP160D, TRP194D, VAL151D
• C-D: ALA43C, ALA43D, ALA65C, ALA65D, ALA68C, ALA68D, ALA74C, ALA74D, ARG100C, ARG100D, ARG55D, ARG71C, ARG71D, ARG99C, ARG99D, ASN12C, ASN12D, ASN16C, ASN16D, ASN67C, ASN67D, ASP86C, ASP86D, CYS127C, CYS127D, CYS15C, CYS15D, GLN19C, GLN19D, GLN20C, GLN20D, GLN66C, GLN66D, GLN82C, GLN82D, GLU105C, GLU105D, GLU168C, GLU168D, GLU78C, GLU78D, GLU98C, GLU98D, GLY104C, GLY104D, GLY17C, GLY17D, GLY235C, GLY235D, GLY236C, GLY236D, GLY73C, GLY73D, GLY77C, GLY77D, GLY88C, GLY88D, GLY95C, GLY95D, HIS48C, HIS48D, HIS96C, HIS96D, ILE109C, ILE109D, ILE173C, ILE173D, ILE49C, ILE49D, ILE63C, ILE63D, ILE69C, ILE69D, ILE83C, ILE83D, ILE89C, ILE89D, LEU22C, LEU22D, LEU233C, LEU233D, LEU239C, LEU239D, LEU47C, LEU47D, LEU81C, LEU81D, LEU84C, LEU84D, LEU94C, LEU94D, LYS113C, LYS113D, LYS14C, LYS14D, LYS53C, LYS53D, LYS85C, LYS85D, MET51C, MET51D, PHE46C, PHE46D, PHE75C, PHE75D, PRO44C, PRO44D, PRO50C, PRO50D, SER18C, SER18D, SER21C, SER21D, SER72C, SER72D, SER80C, SER80D, SER97C, SER97D, THR45C, THR45D, THR52C, THR52D, THR70C, THR76C, THR76D, TRP13C, TRP13D, TYR102C, TYR102D, TYR103C, TYR103D, TYR87C, TYR87D, VAL79C, VAL79D, VAL93C, VAL93D