2RDA

human thymidylate synthase stabilized in active conformation by r163k mutation: asymmetry and reactivity of cys195

• Total interactions analyzed: 15
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 188
  • Norm. En. per Res.: -2.856
• Hub Node: A(1)

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	-36.875	71.7801	-571.825	-536.9198	188	23	10	22957	1	50	52
D-F	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	0	4
E-F	-40.0472	74.3408	-579.244	-544.9504	191	31	11	23421	0	56	53

Interface residues

• A-B: ALA144A, ALA144B, ALA181A, ALA181B, ALA191B, ALA197A, ALA197B, ALA255A, ALA255B, ALA63A, ALA63B, ARG175A, ARG175B, ARG176A, ARG176B, ARG185A, ARG185B, ARG215A, ARG215B, ARG46A, ARG46B, ARG50B, ARG64A, ARG64B, ARG68A, ASN171A, 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, GLN156A, GLN160A, GLN160B, GLN200A, GLN200B, GLN211A, GLN211B, GLN214A, GLN214B, GLN36A, GLN36B, GLN62A, GLN62B, GLU145A, GLU207A, GLU207B, GLY143A, GLY143B, GLY157A, GLY157B, GLY217A, GLY217B, GLY246A, GLY253A, GLY253B, GLY44A, GLY44B, GLY52B, GLY54A, GLY54B, GLY60A, GLY60B, HIS141A, HIS141B, HIS196A, HIS196B, HIS250A, HIS250B, HIS256A, HIS256B, HIS39A, HIS39B, ILE177A, ILE177B, ILE178A, ILE178B, ILE249A, ILE249B, ILE257A, ILE257B, ILE40B, LEU121B, LEU187A, LEU187B, LEU192A, LEU192B, LEU198A, LEU198B, LEU208A, LEU208B, LEU212A, LEU212B, LEU252A, LEU252B, LEU56A, LEU56B, LYS163A, LYS163B, LYS47A, LYS47B, MET179A, MET179B, MET190A, MET190B, MET219A, MET219B, 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, THR167A, THR251A, THR251B, THR51B, THR53A, THR53B, THR55A, THR55B, TRP139A, TRP182A, TRP182B, TYR202A, TYR202B, TYR213A, TYR213B, TYR258A, TYR258B, VAL158A, VAL158B, VAL164B, VAL203A, VAL203B, VAL204A, VAL204B, VAL45A, VAL45B, VAL58A, VAL58B
• D-F: ARG280F, LYS284D
• E-F: ALA144E, ALA144F, ALA181E, ALA181F, ALA191E, ALA191F, ALA197E, ALA197F, ALA255E, ALA255F, ALA63E, ALA63F, ARG175E, ARG175F, ARG176E, ARG176F, ARG185E, ARG185F, ARG215E, ARG215F, ARG46E, ARG46F, ARG50E, ARG50F, ARG64E, ARG64F, ARG68E, ARG68F, ASN171E, ASN171F, ASN183E, ASN183F, ASN205E, ASN205F, ASP159E, ASP159F, ASP173E, ASP173F, ASP174E, ASP174F, ASP186E, ASP186F, ASP218E, ASP218F, ASP247E, ASP247F, ASP254E, ASP254F, ASP48E, ASP48F, ASP49E, ASP49F, CYS180E, CYS180F, CYS195E, CYS195F, CYS199E, CYS199F, CYS210E, CYS210F, GLN138E, GLN138F, GLN156E, GLN156F, GLN160E, GLN160F, GLN200E, GLN200F, GLN211E, GLN211F, GLN214E, GLN214F, GLN36E, GLN36F, GLN62E, GLN62F, GLU145E, GLU145F, GLU207F, GLY143E, GLY143F, GLY155E, GLY155F, GLY157E, GLY157F, GLY217E, GLY217F, GLY253E, GLY253F, GLY44E, GLY44F, GLY52E, GLY52F, GLY54E, GLY54F, GLY60E, GLY60F, HIS141E, HIS196E, HIS196F, HIS250E, HIS250F, HIS256E, HIS256F, HIS39E, HIS39F, ILE177E, ILE177F, ILE178E, ILE178F, ILE249E, ILE249F, ILE257E, ILE257F, LEU121F, LEU187E, LEU187F, LEU192E, LEU192F, LEU198E, LEU198F, LEU208E, LEU208F, LEU212E, LEU212F, LEU252E, LEU252F, LEU56E, LEU56F, LYS163E, LYS163F, LYS47E, LYS47F, MET179E, MET179F, MET61E, MET61F, PHE137E, PHE142E, PHE142F, PHE201E, PHE201F, PHE248E, PHE248F, PHE59E, PHE59F, PRO172E, PRO172F, PRO184E, PRO184F, PRO188E, PRO188F, PRO193E, PRO193F, PRO194E, PRO194F, SER209E, SER209F, SER216E, SER216F, SER57E, SER57F, THR251E, THR251F, THR51E, THR51F, THR53E, THR53F, THR55E, THR55F, TRP139E, TRP182E, TRP182F, TYR202E, TYR202F, TYR213E, TYR213F, TYR258E, TYR258F, VAL158E, VAL158F, VAL164E, VAL164F, VAL203E, VAL203F, VAL204E, VAL204F, VAL45E, VAL45F, VAL58E, VAL58F