3HB8

structures of thymidylate synthase r163k with substrates and inhibitors show subunit asymmetry

• Total interactions analyzed: 10
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 193
  • Norm. En. per Res.: -3.1406
• 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	-42.2826	104.1606	-668.015	-606.137	193	29	12	25254	2	52	53
A-D	-36.2268	-27.8078	-130.389	-194.4236	64	7	0	5175	4	39	39
A-E	0.0	0.0	-0.7898	-0.7898	11	0	0	126	0	4	6
B-D	0.0	0.0	-0.3295	-0.3295	9	0	0	66	0	3	3
C-E	-2.3895	-17.9402	-44.0992	-64.4289	39	4	0	2187	1	29	24
D-E	-21.3435	115.4129	-638.236	-544.1666	188	56	12	25134	2	54	54

Interface residues

• A-B: ALA144A, ALA144B, ALA181A, ALA181B, ALA191A, ALA191B, ALA197A, ALA197B, ALA255A, ALA255B, ALA63A, ALA63B, ARG175A, ARG175B, ARG176A, ARG176B, ARG185A, ARG185B, ARG215A, ARG215B, ARG46A, ARG46B, ARG50A, ARG50B, ARG64A, ARG64B, ARG68A, ARG68B, ASN171A, ASN171B, ASN183A, ASN183B, ASN205A, ASN205B, ASP159A, ASP159B, ASP173A, ASP173B, ASP174A, ASP174B, ASP186A, ASP186B, ASP218A, ASP218B, ASP247A, ASP247B, ASP254A, ASP254B, ASP48A, ASP48B, ASP49A, ASP49B, CYS180A, CYS180B, CYS195A, CYS195B, CYS199A, CYS199B, CYS210A, CYS210B, GLN138A, GLN138B, GLN160A, GLN160B, GLN200A, GLN200B, GLN211A, GLN211B, GLN214A, GLN214B, GLN36A, GLN36B, GLN62A, GLN62B, GLU145A, GLU145B, GLU207A, GLU207B, GLY143A, GLY143B, GLY157A, GLY157B, GLY217A, GLY217B, GLY246A, GLY253A, GLY253B, GLY44A, GLY44B, GLY52A, GLY52B, GLY54A, GLY54B, GLY60A, GLY60B, HIS141A, HIS141B, HIS196A, HIS196B, HIS250A, HIS250B, HIS256A, HIS256B, HIS39A, HIS39B, ILE177A, ILE177B, ILE178A, ILE178B, ILE249A, ILE249B, ILE257A, ILE257B, ILE40A, LEU121B, LEU187A, LEU187B, LEU192A, LEU192B, LEU198A, LEU198B, LEU208A, LEU208B, LEU212A, LEU212B, LEU252A, LEU252B, LEU56A, LEU56B, LYS163A, LYS163B, LYS47A, LYS47B, MET179A, MET179B, MET61A, MET61B, PHE142A, PHE142B, PHE201A, PHE201B, PHE248A, PHE248B, PHE59A, PHE59B, PRO172A, PRO172B, PRO184A, PRO184B, PRO188A, PRO188B, PRO193A, PRO193B, PRO194A, PRO194B, SER209A, SER209B, SER216A, SER216B, SER57A, SER57B, THR167B, THR234A, THR251A, THR251B, THR51A, THR51B, THR53A, THR53B, THR55A, THR55B, TRP139A, TRP139B, TRP182A, TRP182B, TYR202A, TYR202B, TYR213A, TYR213B, TYR258A, TYR258B, VAL158A, VAL158B, VAL164A, VAL164B, VAL203A, VAL203B, VAL204A, VAL204B, VAL45A, VAL45B, VAL58A, VAL58B
• A-D: ALA111D, ALA191D, ARG115D, ARG140A, ARG280A, ARG283A, ARG46D, ARG50D, ASN112D, ASN171A, ASN205A, ASN260D, ASP116D, ASP119D, ASP159A, ASP166A, ASP218D, ASP289A, ASP290A, ASP48D, ASP49D, ASP69A, GLN162A, GLU286A, GLY122D, GLY242A, GLY52D, GLY54D, HIS239A, HIS261D, ILE165A, ILE168A, ILE237A, ILE240A, ILE262D, ILE281A, ILE288A, LEU121D, LEU192D, LEU243A, LEU259D, LEU282A, LYS107D, LYS163A, LYS169A, LYS244A, LYS284A, LYS287A, PHE117D, PRO172A, PRO245A, PRO264D, SER114D, SER120D, SER206A, THR167A, THR170A, THR241A, THR51D, THR53D, THR55D, TYR258D, VAL164A, VAL285A
• A-E: ARG175E, ARG176E, ASN171E, ASP173E, ASP174E, GLU286A, LYS169A, LYS284A, LYS287A, PRO172E, THR170E
• B-D: ARG50B, GLU263D, GLY122B, GLY52B, ILE267D, LEU121B, SER120B, THR306D, THR51B
• C-E: ARG147C, ARG274E, ARG280E, ARG78E, ASN302E, ASN97C, ASP148C, ASP152C, GLN156C, GLN297E, GLU100C, GLU127C, GLU145C, GLU150C, GLU299E, GLY105E, GLY155C, GLY300E, GLY83E, HIS304E, ILE298E, LEU282E, LYS107E, LYS82E, LYS99C, MET149C, PHE296E, PHE80E, PRO303E, PRO305E, SER151C, SER154C, THR125C, THR306E, THR75E, TRP81E, TYR146C, TYR153C, TYR301E
• D-E: ALA144D, ALA144E, ALA181D, ALA181E, ALA191D, ALA191E, ALA197D, ALA197E, ALA255D, ALA255E, ALA63D, ALA63E, ARG175D, ARG175E, ARG176D, ARG176E, ARG185D, ARG185E, ARG215D, ARG215E, ARG46D, ARG46E, ARG50D, ARG50E, ARG64D, ARG64E, ARG68D, ARG68E, ASN171D, ASN171E, ASN183D, ASN183E, ASN205D, ASN205E, ASP159D, ASP159E, ASP173D, ASP173E, ASP174D, ASP174E, ASP186D, ASP186E, ASP218D, ASP218E, ASP247D, ASP247E, ASP254D, ASP254E, ASP48D, ASP48E, ASP49D, ASP49E, CYS180D, CYS180E, CYS195D, CYS195E, CYS199D, CYS199E, CYS210D, CYS210E, CYS43D, GLN138D, GLN138E, GLN160D, GLN160E, GLN200D, GLN200E, GLN211D, GLN211E, GLN214D, GLN214E, GLN36D, GLN36E, GLN62D, GLN62E, GLU145E, GLU207D, GLU207E, GLY143D, GLY143E, GLY157D, GLY157E, GLY217D, GLY217E, GLY253D, GLY253E, GLY44D, GLY44E, GLY52D, GLY52E, GLY54D, GLY54E, GLY60D, GLY60E, HIS141E, HIS196D, HIS196E, HIS250D, HIS250E, HIS256D, HIS256E, HIS39D, HIS39E, ILE177D, ILE177E, ILE178D, ILE178E, ILE249D, ILE249E, ILE257D, ILE257E, LEU187D, LEU187E, LEU192D, LEU192E, LEU198D, LEU198E, LEU208D, LEU208E, LEU212D, LEU212E, LEU252D, LEU252E, LEU56D, LEU56E, LYS163D, LYS163E, LYS47D, LYS47E, MET179D, MET179E, MET61D, MET61E, PHE117E, PHE142D, PHE142E, PHE201D, PHE201E, PHE248D, PHE248E, PHE59D, PHE59E, PRO172D, PRO172E, PRO184D, PRO184E, PRO188D, PRO188E, PRO193D, PRO193E, PRO194D, PRO194E, SER209D, SER209E, SER216D, SER216E, SER57D, SER57E, THR167E, THR251D, THR251E, THR51D, THR51E, THR53D, THR53E, THR55D, THR55E, TRP139E, TRP182D, TRP182E, TYR202D, TYR202E, TYR213D, TYR213E, TYR258D, TYR258E, VAL158D, VAL158E, VAL164D, VAL164E, VAL203D, VAL203E, VAL204D, VAL204E, VAL45D, VAL45E, VAL58D, VAL58E