3GG5

replacement of val3 in human thymidylate synthase affects its kinetic properties and intracellular stability

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 193
  • Norm. En. per Res.: -3.0024
• 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	-58.9457	116.8376	-501.36	-443.4681	189	74	11	24538	3	54	51
A-C	0.0	-0.0899	-80.8925	-80.9824	56	1	3	4261	0	15	19
A-D	0.0	0.0	-0.3366	-0.3366	3	0	0	60	0	2	0
B-C	0.0	0.0	-0.9357	-0.9357	4	0	0	102	0	2	0
B-D	-4.9474	1.4014	-7.4431	-10.9891	23	5	0	474	0	12	8
C-D	-48.4942	53.3524	-584.317	-579.4588	193	61	10	24505	2	55	54

Interface residues

• A-B: ALA144A, ALA144B, ALA181A, ALA181B, ALA191A, ALA191B, ALA197A, ALA197B, ALA255A, ALA255B, ALA63A, ALA63B, ARG163A, ARG163B, ARG175A, ARG175B, ARG176A, ARG176B, ARG185A, ARG185B, ARG215A, ARG215B, ARG46A, ARG46B, ARG50A, ARG50B, ARG64A, ARG64B, 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, GLY246B, GLY253A, GLY253B, GLY44A, GLY44B, GLY52A, GLY52B, GLY54A, GLY54B, GLY60A, GLY60B, HIS196A, HIS196B, HIS250A, HIS250B, HIS256A, HIS256B, HIS39A, HIS39B, ILE177A, ILE177B, ILE178A, ILE178B, ILE249A, ILE249B, ILE257A, ILE257B, LEU121A, LEU121B, LEU187A, LEU187B, LEU192A, LEU192B, LEU198A, LEU198B, LEU208A, LEU208B, LEU212A, LEU212B, LEU252A, LEU252B, LEU56A, LEU56B, LYS47A, LYS47B, MET179A, MET179B, MET190A, MET190B, MET219A, MET61A, MET61B, PHE142A, PHE142B, PHE201A, PHE201B, PHE248A, PHE248B, PHE59A, PHE59B, PRO172A, PRO172B, PRO184A, PRO184B, PRO188A, PRO188B, PRO193A, PRO193B, PRO194A, PRO194B, SER206B, SER209A, SER209B, SER216A, SER216B, SER57A, SER57B, THR234B, THR251A, THR251B, THR51A, THR51B, THR53A, THR53B, THR55A, THR55B, TRP182A, TRP182B, TYR202A, TYR202B, TYR213A, TYR213B, TYR258A, TYR258B, VAL158A, VAL158B, VAL203A, VAL203B, VAL204A, VAL204B, VAL45A, VAL45B, VAL58A, VAL58B
• A-C: ARG42A, ARG42C, ARG46A, ARG46C, ASN260A, ASN260C, ASP48A, ASP48C, CYS43A, CYS43C, GLN38A, GLN38C, GLU263A, GLU263C, GLY44A, GLY44C, GLY52A, GLY52C, GLY54A, GLY54C, HIS261A, HIS261C, HIS39A, HIS39C, ILE257A, ILE257C, ILE262A, ILE262C, ILE40A, ILE40C, LEU259A, LEU259C, LEU41A, LEU41C, LEU56A, LEU56C, LYS266A, LYS266C, LYS308A, LYS308C, LYS47A, LYS47C, PRO264A, PRO264C, SER57A, SER57C, THR53A, THR53C, THR55A, THR55C, TYR258A, TYR258C, VAL45A, VAL45C, VAL58A, VAL58C
• A-D: ARG46A, ASN205D, VAL45A
• B-C: ARG46C, ASN205B, VAL204B, VAL45C
• B-D: ARG280B, ARG280D, ARG68B, ARG68D, ASN205B, ASN205D, ASP69B, ASP69D, GLU207B, GLU207D, GLY242B, GLY242D, LEU243B, LYS244B, LYS244D, LYS278B, LYS278D, LYS284B, LYS284D, SER206B, SER206D, VAL204B, VAL204D
• C-D: ALA144C, ALA144D, ALA181C, ALA181D, ALA191C, ALA191D, ALA197C, ALA197D, ALA255C, ALA255D, ALA63C, ALA63D, ARG163C, ARG163D, ARG175C, ARG175D, ARG176C, ARG176D, ARG185C, ARG185D, ARG215C, ARG215D, ARG46C, ARG46D, ARG50C, ARG50D, ARG64C, ARG64D, ARG68C, ASN171C, ASN171D, ASN183C, ASN183D, ASN205C, ASN205D, ASP159C, ASP159D, ASP173C, ASP173D, ASP174C, ASP174D, ASP186C, ASP186D, ASP218C, ASP218D, ASP247C, ASP247D, ASP254C, ASP254D, ASP48C, ASP48D, ASP49C, ASP49D, CYS180C, CYS180D, CYS195C, CYS195D, CYS199C, CYS199D, CYS210C, CYS210D, GLN138C, GLN138D, GLN156C, GLN160C, GLN160D, GLN200C, GLN200D, GLN211C, GLN211D, GLN214C, GLN214D, GLN36C, GLN36D, GLN62C, GLN62D, GLU145C, GLU207C, GLU207D, GLY143C, GLY143D, GLY157C, GLY157D, GLY217C, GLY217D, GLY246C, GLY246D, GLY253C, GLY253D, GLY44C, GLY44D, GLY52C, GLY52D, GLY54C, GLY54D, GLY60C, GLY60D, HIS141C, HIS196C, HIS196D, HIS250C, HIS250D, HIS256C, HIS256D, HIS39C, HIS39D, ILE177C, ILE177D, ILE178C, ILE178D, ILE249C, ILE249D, ILE257C, ILE257D, ILE40D, LEU121D, LEU187C, LEU187D, LEU192C, LEU192D, LEU198C, LEU198D, LEU208C, LEU208D, LEU212C, LEU212D, LEU252C, LEU252D, LEU56C, LEU56D, LYS47C, LYS47D, MET179C, MET179D, MET190C, MET190D, MET61C, MET61D, PHE117C, PHE137C, PHE142C, PHE142D, PHE201C, PHE201D, PHE248C, PHE248D, PHE59C, PHE59D, PRO172C, PRO172D, PRO184C, PRO184D, PRO188C, PRO188D, PRO193C, PRO193D, PRO194C, PRO194D, SER209C, SER209D, SER216C, SER216D, SER57C, SER57D, THR167D, THR251C, THR251D, THR51C, THR51D, THR53C, THR53D, THR55C, THR55D, TRP182C, TRP182D, TYR202C, TYR202D, TYR213C, TYR213D, TYR258C, TYR258D, VAL158C, VAL158D, VAL164C, VAL164D, VAL203C, VAL203D, VAL204C, VAL204D, VAL45C, VAL45D, VAL58C, VAL58D