3QJ7

crystal structure of the mycobacterium tuberculosis thymidylate synthase (thya) bound to dump

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 77
  • Norm. En. per Res.: -4.126
• 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-C	-33.0884	23.7382	-642.815	-652.1651	194	36	7	23460	3	44	49
A-D	-32.7346	-105.3813	-179.587	-317.7029	77	10	8	7365	5	36	31
B-D	-50.286	28.8427	-623.904	-645.3474	190	19	8	22342	1	37	41

Interface residues

• A-C: ALA103A, ALA103C, ALA114A, ALA114C, ALA132A, ALA132C, ALA142A, ALA142C, ALA148A, ALA148C, ALA155A, ALA155C, ALA168A, ALA168C, ARG126A, ARG126C, ARG127A, ARG127C, ARG140A, ARG140C, ARG158C, ARG166A, ARG166C, ARG21A, ARG27A, ARG27C, ARG35A, ARG35C, ASN134A, ASN134C, ASP110A, ASP110C, ASP122A, ASP122C, ASP124A, ASP124C, ASP156A, ASP156C, ASP169A, ASP169C, ASP205A, ASP205C, ASP20A, ASP20C, CYS146A, CYS146C, CYS161A, CYS161C, CYS206A, CYS206C, GLN111A, GLN111C, GLN151A, GLN151C, GLN162A, GLN162C, GLN165A, GLN165C, GLN32A, GLN32C, GLN33A, GLN33C, GLN97A, GLN97C, GLU107A, GLU107C, GLU137A, GLU137C, GLU139A, GLU139C, GLU198A, GLU198C, GLY136A, GLY136C, GLY157A, GLY157C, GLY15A, GLY15C, GLY197C, GLY203A, GLY203C, GLY204A, GLY204C, GLY23A, GLY23C, GLY25A, GLY25C, GLY31A, GLY31C, HIS108A, HIS108C, HIS207A, HIS207C, ILE109A, ILE109C, ILE128A, ILE128C, ILE129A, ILE129C, ILE138A, ILE138C, ILE200A, ILE200C, ILE208A, ILE208C, LEU118A, LEU118C, LEU143A, LEU143C, LEU159A, LEU159C, LEU163A, LEU163C, LEU29A, LEU29C, LEU7A, LEU7C, LYS18A, LYS18C, MET34A, MET34C, PHE10A, PHE10C, PHE149A, PHE149C, PHE150A, PHE150C, PHE152A, PHE152C, PHE199A, PHE199C, PHE30A, PHE30C, PRO102A, PRO102C, PRO104A, PRO104C, PRO123A, PRO123C, PRO144A, PRO144C, PRO145A, PRO145C, PRO17A, PRO17C, PRO92A, PRO92C, SER100A, SER100C, SER105A, SER105C, SER125A, SER125C, SER131A, SER131C, SER160A, SER160C, SER167A, SER167C, SER19A, SER19C, SER28A, SER28C, THR16A, THR16C, THR202A, THR202C, THR22A, THR24A, THR24C, THR26A, THR26C, TRP101A, TRP101C, TRP133A, TRP133C, TRP201A, TRP201C, TRP83C, TRP98A, TRP98C, TYR153A, TYR153C, TYR164A, TYR164C, TYR209A, TYR209C, VAL11C, VAL130A, VAL130C, VAL135A, VAL135C, VAL154A, VAL154C
• A-D: ALA155D, ALA189A, ALA189D, ALA190A, ALA190D, ALA192A, ALA192D, ALA233A, ALA233D, ALA40A, ALA40D, ARG120A, ARG120D, ARG158A, ARG158D, ARG235A, ARG235D, ASN250A, ASN250D, ASP156A, ASP156D, ASP234A, ASP234D, ASP236A, ASP236D, ASP245A, ASP245D, GLN191A, GLN191D, GLU240A, GLU240D, GLU244A, GLU244D, GLY157A, GLY157D, GLY193A, GLY193D, GLY197A, GLY197D, HIS186A, HIS186D, ILE246A, ILE246D, LEU159A, LEU159D, LEU194A, LEU194D, LEU230A, LEU230D, LEU231A, LEU231D, LEU232A, LEU232D, LEU38A, LEU38D, LYS229A, LYS229D, LYS249A, LYS249D, SER195A, SER195D, SER237A, SER237D, SER39A, SER39D, THR242A, THR242D, TYR241A, TYR241D, TYR243A, TYR243D, VAL196A, VAL196D, VAL247A, VAL247D, VAL248A, VAL248D
• B-D: ALA103B, ALA103D, ALA114B, ALA114D, ALA132B, ALA132D, ALA142D, ALA148B, ALA148D, ALA155B, ALA155D, ALA168B, ALA168D, ARG126B, ARG126D, ARG127B, ARG127D, ARG140B, ARG140D, ARG158B, ARG158D, ARG166B, ARG166D, ARG27B, ARG27D, ARG35B, ARG35D, ASN134B, ASN134D, ASP110B, ASP110D, ASP122D, ASP124B, ASP124D, ASP156B, ASP156D, ASP169B, ASP169D, ASP205B, ASP205D, CYS146B, CYS146D, CYS161B, CYS161D, CYS206B, CYS206D, GLN111B, GLN111D, GLN151B, GLN151D, GLN162B, GLN162D, GLN165B, GLN165D, GLN32B, GLN32D, GLN33B, GLN33D, GLN97B, GLN97D, GLU107B, GLU107D, GLU137B, GLU137D, GLU139B, GLU139D, GLU198B, GLU198D, GLY106B, GLY106D, GLY136B, GLY136D, GLY157B, GLY157D, GLY15B, GLY15D, GLY197B, GLY197D, GLY203B, GLY203D, GLY204B, GLY204D, GLY25B, GLY25D, GLY31B, GLY31D, HIS108D, HIS207B, HIS207D, ILE109B, ILE109D, ILE128B, ILE128D, ILE129B, ILE129D, ILE138B, ILE138D, ILE200B, ILE200D, ILE208B, ILE208D, LEU118B, LEU118D, LEU143B, LEU143D, LEU159B, LEU159D, LEU163B, LEU163D, LEU29B, LEU29D, LEU7B, LEU7D, LYS18B, LYS18D, MET141B, MET141D, MET34B, MET34D, PHE10B, PHE10D, PHE149B, PHE149D, PHE150B, PHE150D, PHE152B, PHE152D, PHE199B, PHE199D, PHE30B, PHE30D, PRO102B, PRO102D, PRO104B, PRO104D, PRO123B, PRO123D, PRO144B, PRO144D, PRO145B, PRO145D, PRO17B, PRO17D, PRO92B, PRO92D, SER100D, SER105B, SER105D, SER125B, SER125D, SER131B, SER131D, SER160B, SER160D, SER167B, SER167D, SER19B, SER19D, SER28B, SER28D, THR16B, THR16D, THR202B, THR202D, THR24B, THR24D, THR26B, THR26D, TRP101B, TRP101D, TRP133B, TRP133D, TRP201B, TRP201D, TRP83D, TRP98B, TRP98D, TYR153B, TYR153D, TYR164B, TYR164D, TYR209B, TYR209D, VAL11B, VAL130B, VAL130D, VAL135B, VAL135D, VAL154B, VAL154D