2J87

structure of vaccinia virus thymidine kinase in complex with dttp: insights for drug design

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 115
  • Norm. En. per Res.: -4.9464
• Hub Node: A(3)

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	0.0	0.0	-1.3437	-1.3437	4	0	0	119	0	2	2
A-C	-22.0445	3.5292	-197.736	-216.2513	93	6	8	9060	3	22	27
A-D	-80.7435	-134.0519	-314.426	-529.2214	116	27	3	13688	14	32	27
B-C	-95.0367	-142.4946	-331.31	-568.8413	115	27	4	14000	11	33	26
B-D	-24.0985	3.6428	-218.384	-238.8397	101	10	8	9574	3	25	31
C-D	0.0	0.0	-1.13	-1.13	4	0	0	117	0	2	2

Interface residues

• A-B: GLU144A, GLU144B, LYS143A, LYS143B
• A-C: ALA136A, ALA136C, ALA145A, ALA145C, ALA31A, ALA31C, ARG23A, ARG23C, ARG24A, ARG24C, ARG26A, ARG26C, ARG27A, ARG27C, ASN163A, ASN163C, ASP164A, ASP164C, CYS138A, CYS138C, CYS141A, CYS141C, GLN167A, GLN167C, GLN29A, GLN29C, GLN32A, GLN32C, GLN7A, GLN7C, GLU144A, GLU144C, GLU20A, GLU20C, GLY162A, GLY162C, GLY16A, GLY16C, ILE103A, ILE103C, ILE10A, ILE10C, ILE22A, ILE22C, ILE30A, ILE30C, ILE9A, ILE9C, LEU134A, LEU134C, LEU21A, LEU21C, LYS133A, LYS140A, LYS140C, LYS143A, LYS143C, LYS17A, LYS17C, LYS34A, LYS34C, MET130A, MET130C, MET139A, MET139C, MET13A, MET13C, PHE142A, PHE142C, PHE14A, PHE14C, SER15A, SER15C, SER168A, SER168C, SER18A, SER18C, SER77A, SER77C, THR135A, THR135C, THR19A, THR19C, TYR28A, TYR28C, TYR33A, TYR33C, VAL137A, VAL137C, VAL25A, VAL25C, VAL78A, VAL78C
• A-D: ALA136A, ALA145A, ALA145D, ALA98A, ALA98D, ARG115A, ARG115D, ARG171A, ARG171D, ARG96A, ARG96D, ASN120A, ASN120D, ASN123A, ASN123D, ASN99A, ASN99D, ASP110A, ASP110D, CB6.6785210.45519, CB9.04654-5.42970, CYS170A, CYS170D, CYS94A, CYS94D, GLN114A, GLN114D, GLN7A, GLN7D, GLU100A, GLU100D, GLU129A, GLU129D, GLU144A, GLU144D, GLU92A, GLU92D, GLU95A, GLU95D, GLY101A, GLY101D, GLY111A, GLY111D, GLY11A, GLY11D, GLY4A, GLY4D, HIS5A, HIS5A9, HIS5D, ILE10A, ILE10D, ILE121A, ILE121D, ILE126A, ILE126D, ILE6A, ILE6D, LEU109A, LEU109D, LEU122A, LEU122D, LEU124A, LEU124D, LEU125A, LEU125D, LEU127A, LEU127D, LEU134A, LEU134D, LEU8A, LEU8D, LYS102A, LYS102D, LYS116A, LYS116D, LYS133A, LYS133D, LYS172A, LYS172D, MET130A, MET130D, MET97A, MET97D, PHE118A, PHE118D, PHE147A, PHE147D, PRO117A, PRO117D, PRO12A, PRO12D, SER128A, SER128D, SER146A, SER146D, SER148A, SER148D, THR112A, THR112D, THR135A, THR135D, TYR174A, TYR174D, VAL104A, VAL104D, VAL131A, VAL131D, VAL132A, VAL132D, VAL169A, VAL169D, VAL175A, VAL175D, VAL91A, VAL91D
• B-C: ALA136B, ALA136C, ALA145B, ALA145C, ALA98B, ALA98C, ARG115B, ARG115C, ARG171B, ARG171C, ARG96B, ARG96C, ASN120B, ASN120C, ASN123B, ASN123C, ASN99B, ASN99C, ASP110B, ASP110C, CYS170B, CYS170C, CYS94B, CYS94C, GLN114B, GLN114C, GLN7B, GLN7C, GLU100B, GLU100C, GLU129B, GLU129C, GLU144B, GLU144C, GLU92B, GLU92C, GLU95B, GLU95C, GLY101B, GLY101C, GLY111B, GLY111C, GLY11B, GLY11C, GLY4B, GLY4C, HIS5B, HIS5C, ILE103C, ILE10B, ILE10C, ILE121B, ILE121C, ILE126B, ILE126C, ILE6B, ILE6C, LEU109B, LEU109C, LEU122B, LEU122C, LEU124B, LEU124C, LEU125B, LEU125C, LEU127B, LEU127C, LEU134B, LEU134C, LEU8B, LEU8C, LYS102B, LYS102C, LYS116B, LYS116C, LYS133B, LYS133C, LYS172B, LYS172C, MET130B, MET130C, MET97B, MET97C, PHE118B, PHE118C, PHE147B, PHE147C, PRO117B, PRO117C, PRO12B, PRO12C, SER128B, SER128C, SER146B, SER146C, SER148B, SER148C, THR112B, THR112C, THR135B, THR135C, TYR174B, TYR174C, VAL104B, VAL104C, VAL131B, VAL131C, VAL132B, VAL132C, VAL169B, VAL169C, VAL175B, VAL175C, VAL91B, VAL91C
• B-D: ALA136B, ALA136D, ALA145B, ALA145D, ALA31B, ALA31D, ARG23B, ARG23D, ARG24B, ARG24D, ARG26B, ARG26D, ARG27B, ARG27D, ARG45D, ASN163B, ASN163D, ASN56B, ASN56D, ASN57B, ASP164B, ASP164D, ASP54B, CYS138B, CYS138D, CYS141B, CYS141D, GLN167B, GLN167D, GLN29B, GLN29D, GLN32B, GLN32D, GLN7B, GLN7D, GLU144B, GLU144D, GLU20B, GLU20D, GLY162B, GLY162D, GLY16B, GLY16D, GLY47D, ILE103B, ILE103D, ILE105D, ILE10B, ILE10D, ILE22B, ILE22D, ILE30B, ILE30D, ILE9B, ILE9D, LEU134B, LEU134D, LEU21B, LEU21D, LYS140B, LYS140D, LYS143B, LYS143D, LYS17B, LYS17D, LYS34B, LYS34D, LYS55B, MET130B, MET130D, MET139B, MET139D, MET13B, MET13D, PHE142B, PHE142D, PHE14B, PHE14D, SER15B, SER15D, SER168B, SER168D, SER18B, SER18D, SER77D, THR135B, THR135D, THR19B, THR19D, THR48D, TYR28B, TYR28D, TYR33B, TYR33D, TYR46D, VAL137B, VAL137D, VAL25B, VAL25D, VAL78B, VAL78D
• C-D: GLU144C, GLU144D, LYS143C, LYS143D