1SMC

mycobacterium tuberculosis dutpase complexed with dutp in the absence of metal ion.

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 142
  • Norm. En. per Res.: -4.6984
• 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	-120.0157	-94.6959	-452.467	-667.1786	142	16	23	17941	6	25	19
A-C	-106.3919	-79.039	-430.28	-615.7109	133	10	22	16954	5	21	17
B-C	-118.8838	-87.785	-445.788	-652.4568	141	12	22	17489	7	21	19

Interface residues

• A-B: ALA100A, ALA101A, ALA133B, ALA136B, ALA20A, ALA25A, ALA38B, ALA43B, ALA50A, ALA52A, ALA68A, ALA6A, ALA84A, ALA84B, ALA93B, ARG118A, ARG118B, ARG140B, ARG19A, ARG41B, ARG42B, ARG64A, ARG70A, ARG87A, ARG9A, ASN77A, ASN77B, ASN96A, ASN96B, ASP11A, ASP131B, ASP22A, ASP24A, ASP28A, ASP83A, ASP83B, ASP98A, GLN113A, GLN117A, GLN117B, GLU120A, GLU120B, GLU123B, GLU126B, GLU132B, GLU89A, GLY134B, GLY23A, GLY26A, GLY40B, GLY56A, GLY56B, GLY59A, GLY59B, GLY66A, GLY72A, GLY80A, GLY80B, GLY85A, GLY85B, GLY88A, HIS21A, HIS62A, HIS62B, ILE103A, ILE75A, ILE75B, ILE7A, ILE82A, ILE82B, ILE90A, ILE95A, ILE95B, LEU10A, LEU114A, LEU115A, LEU115B, LEU121B, LEU124B, LEU135B, LEU16A, LEU29A, LEU44B, LEU5A, LEU60A, LEU60B, LEU67A, LEU73A, LEU94B, LEU97A, LEU97B, LYS91B, MET57A, MET57B, PHE130B, PHE55B, PRO12A, PRO17A, PRO39B, PRO54A, PRO54B, PRO63A, PRO63B, PRO79A, PRO79B, PRO99A, SER128B, SER129B, SER18A, SER65A, SER74A, SER74B, SER78A, SER78B, THR3A, THR4A, THR69A, THR81A, THR81B, TYR86A, TYR86B, VAL116A, VAL116B, VAL119A, VAL119B, VAL122B, VAL125B, VAL127B, VAL27A, VAL45B, VAL49A, VAL51A, VAL53A, VAL53B, VAL58A, VAL58B, VAL61A, VAL61B, VAL71A, VAL76B, VAL8A, VAL92B
• A-C: ALA100C, ALA101C, ALA20C, ALA25C, ALA38A, ALA43A, ALA50C, ALA52C, ALA68C, ALA6C, ALA84A, ALA93A, ARG118A, ARG118C, ARG19C, ARG41A, ARG42A, ARG64C, ARG70C, ARG87C, ARG9C, ASN77A, ASN77C, ASN96A, ASN96C, ASP11C, ASP131A, ASP22C, ASP24C, ASP28C, ASP83A, ASP98C, GLN113C, GLN117A, GLN117C, GLU120A, GLU120C, GLU123A, GLU126A, GLU132A, GLU89C, GLY23C, GLY26C, GLY40A, GLY56A, GLY56C, GLY59A, GLY59C, GLY66C, GLY72C, GLY80A, GLY80C, GLY85A, GLY88C, HIS21C, HIS62A, HIS62C, ILE103C, ILE75A, ILE75C, ILE7C, ILE82A, ILE90C, ILE95A, ILE95C, LEU10C, LEU114C, LEU115A, LEU115C, LEU121A, LEU124A, LEU16C, LEU29C, LEU44A, LEU5C, LEU60A, LEU60C, LEU67C, LEU73C, LEU94A, LEU97A, LEU97C, LYS91A, MET57A, MET57C, PHE130A, PHE55A, PRO12C, PRO17C, PRO39A, PRO54A, PRO54C, PRO63A, PRO63C, PRO79A, PRO79C, PRO99C, SER128A, SER129A, SER18C, SER2C, SER65C, SER74A, SER74C, SER78A, SER78C, THR3C, THR4C, THR69C, THR81A, TYR86A, TYR86C, VAL116A, VAL116C, VAL119A, VAL119C, VAL122A, VAL125A, VAL127A, VAL27C, VAL45A, VAL49C, VAL51C, VAL53A, VAL53C, VAL58A, VAL58C, VAL61A, VAL61C, VAL71C, VAL76A, VAL8C, VAL92A
• B-C: ALA100B, ALA101B, ALA20C, ALA25B, ALA25C, ALA38C, ALA43C, ALA50B, ALA52B, ALA68B, ALA6B, ALA84C, ALA93C, ARG118B, ARG118C, ARG140B, ARG19B, ARG41C, ARG42C, ARG64B, ARG64C, ARG70B, ARG87B, ARG9B, ASN77B, ASN77C, ASN96B, ASN96C, ASP22B, ASP22C, ASP24B, ASP24C, ASP28B, ASP28C, ASP83C, ASP98B, GLN113B, GLN117B, GLN117C, GLU120B, GLU120C, GLU123C, GLU126C, GLU89B, GLY23B, GLY23C, GLY26B, GLY26C, GLY40C, GLY56B, GLY56C, GLY59B, GLY59C, GLY66B, GLY72B, GLY80B, GLY80C, GLY85C, GLY88B, HIS0B, HIS21B, HIS21C, HIS62B, HIS62C, ILE103B, ILE75B, ILE75C, ILE7B, ILE82C, ILE90B, ILE95B, ILE95C, LEU10B, LEU114B, LEU115B, LEU121C, LEU124C, LEU16B, LEU29B, LEU44C, LEU5B, LEU60B, LEU60C, LEU67B, LEU73B, LEU94C, LEU97B, LEU97C, LYS91C, MET1B, MET57B, MET57C, PHE130C, PHE55C, PRO12B, PRO17B, PRO39C, PRO54B, PRO54C, PRO63B, PRO63C, PRO79B, PRO79C, PRO99B, SER128C, SER129C, SER18B, SER2B, SER65B, SER65C, SER74B, SER74C, SER78B, SER78C, THR3B, THR4B, THR69B, THR81C, TYR86B, TYR86C, VAL116B, VAL116C, VAL119B, VAL119C, VAL122C, VAL125C, VAL127C, VAL27B, VAL45C, VAL49B, VAL51B, VAL53B, VAL53C, VAL58B, VAL58C, VAL61B, VAL61C, VAL71B, VAL76C, VAL8B, VAL92C