1VGA

structures of unligated and inhibitor complexes of w168f mutant of triosephosphate isomerase from plasmodium falciparum

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 140
  • Norm. En. per Res.: -4.943
• Hub Node: B(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	-125.8399	-47.1956	-522.023	-695.0585	141	16	18	18938	4	48	41
B-C	0.0	-7.6806	-43.6994	-51.38	40	4	0	2259	0	15	16
B-D	-8.7698	26.02	-31.1307	-13.8805	40	4	0	1441	0	18	22
C-D	-131.6057	-45.7457	-514.668	-692.0194	140	20	19	18778	4	48	42

Interface residues

• A-B: ALA80A, ALA80B, ALA83A, ALA83B, ARG98A, ARG98B, ARG99A, ARG99B, ASN10A, ASN10B, ASN14A, ASN14B, ASN233A, ASN233B, ASN65A, ASN65B, ASN71A, ASN71B, ASN87A, ASN87B, ASP108A, ASP108B, ASP49A, ASP49B, ASP85A, ASP85B, CYS126A, CYS126B, CYS13A, CYS13B, GLN64A, GLN64B, GLU104A, GLU104B, GLU165A, GLU165B, GLU18A, GLU18B, GLU77A, GLU77B, GLU81A, GLU81B, GLU97A, GLU97B, GLY15A, GLY15B, GLY171A, GLY232A, GLY232B, GLY70A, GLY70B, GLY72A, GLY72B, GLY76A, GLY76B, GLY94A, GLY94B, HIS103A, HIS103B, HIS47A, HIS47B, HIS50A, HIS50B, HIS95A, HIS95B, ILE170A, ILE170B, ILE20A, ILE20B, ILE63A, ILE63B, ILE82A, ILE82B, ILE88A, ILE88B, ILE92A, ILE92B, ILE93A, ILE93B, LEU17A, LEU17B, LEU230A, LEU230B, LEU236A, LEU236B, LEU86A, LEU86B, LYS100A, LYS100B, LYS112A, LYS112B, LYS12A, LYS12B, LYS53A, LYS53B, LYS68A, LYS68B, LYS84A, LYS84B, PHE102A, PHE102B, PHE42A, PHE42B, PHE69A, PHE69B, PHE96A, PHE96B, PRO43A, PRO43B, SER19A, SER19B, SER45A, SER45B, SER67A, SER67B, SER73A, SER73B, SER79A, SER79B, THR105A, THR105B, THR16A, THR16B, THR75A, THR75B, TRP11A, TRP11B, TYR101A, TYR101B, TYR48A, TYR48B, TYR74A, TYR74B, VAL44A, VAL44B, VAL46A, VAL46B, VAL66A, VAL66B, VAL78A, VAL78B
• B-C: ALA176B, ALA181B, ARG134C, ARG99C, ASN137C, ASN213B, ASN216B, ASP242B, CYS217B, GLN133C, GLN136C, GLN180B, GLN222B, GLN223B, GLU129C, GLU132C, GLU135C, GLU179B, GLU215B, GLU238B, GLY173B, HIS103C, LEU131C, LEU167C, LEU220B, LYS100C, LYS138C, LYS174B, LYS174C, PRO178B, SER130C, SER211B, SER219B, SER239B, THR175B, THR177B, THR214B, TYR208B, VAL212B, VAL241B
• B-D: ALA149D, ARG110D, ASN25B, ASN28B, ASN29B, ASP106D, ASP108D, ASP152D, ASP242B, ASP31B, GLN133D, GLN146D, GLN56B, GLU104D, GLU107D, GLU111D, GLU141D, GLU18B, GLU238B, HIS103D, LEU23B, LEU30B, LYS138D, LYS145D, LYS148D, LYS21B, LYS237B, LYS245B, LYS58B, LYS68D, PHE27B, PHE59B, SER22B, SER239B, SER26B, THR105D, THR24B, VAL109D, VAL142D, VAL241B
• C-D: ALA80C, ALA80D, ALA83C, ALA83D, ARG98C, ARG98D, ARG99C, ARG99D, ASN10C, ASN10D, ASN14C, ASN14D, ASN233C, ASN233D, ASN65C, ASN65D, ASN71C, ASN71D, ASN87C, ASN87D, ASP108C, ASP108D, ASP49C, ASP49D, ASP85C, ASP85D, CYS126C, CYS126D, CYS13C, CYS13D, GLN64C, GLN64D, GLU104C, GLU104D, GLU165C, GLU165D, GLU18C, GLU18D, GLU77C, GLU77D, GLU81C, GLU81D, GLU97C, GLU97D, GLY15C, GLY15D, GLY232C, GLY232D, GLY70C, GLY70D, GLY72C, GLY72D, GLY76C, GLY76D, GLY94C, GLY94D, HIS103C, HIS103D, HIS47C, HIS47D, HIS50C, HIS50D, HIS95C, HIS95D, ILE170C, ILE170D, ILE20C, ILE20D, ILE63C, ILE63D, ILE82C, ILE82D, ILE88C, ILE88D, ILE92C, ILE92D, ILE93C, ILE93D, LEU17C, LEU17D, LEU230C, LEU230D, LEU236C, LEU236D, LEU86C, LEU86D, LYS100C, LYS100D, LYS112C, LYS112D, LYS12C, LYS12D, LYS53C, LYS53D, LYS68C, LYS68D, LYS84C, LYS84D, PHE102C, PHE102D, PHE42C, PHE42D, PHE69C, PHE69D, PHE96C, PHE96D, PRO43C, PRO43D, SER19C, SER19D, SER45C, SER45D, SER67C, SER67D, SER73C, SER73D, SER79C, SER79D, THR105C, THR105D, THR16C, THR16D, THR75C, THR75D, TRP11C, TRP11D, TYR101C, TYR101D, TYR48C, TYR48D, TYR74C, TYR74D, VAL44C, VAL44D, VAL46C, VAL46D, VAL66C, VAL66D, VAL78C, VAL78D