3IHK

crystal structure of thiamin pyrophosphokinase from s.mutans, northeast structural genomics consortium target smr83

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 148
  • Norm. En. per Res.: -4.0557
• 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-B	0.0	16.1803	-14.9674	1.2129	26	0	0	936	0	13	10
A-C	-9.9475	-4.2019	-15.6869	-29.8362	23	2	0	716	0	7	9
B-C	-52.4328	-126.3819	-421.431	-600.2457	148	37	11	17327	8	63	48

Interface residues

• A-B: ALA118B, ALA138B, ALA197B, ASN158B, ASN72B, ASP114B, ASP116B, ASP189A, ASP208A, ASP73B, GLU186A, GLY199B, LEU117B, LYS168A, LYS188A, LYS190A, LYS81B, PHE187A, PRO115B, PRO119B, PRO137B, SER113B, SER198B, TYR151A, TYR169A, VAL150A
• A-C: ALA146A, ALA160C, ALA197C, ASN175C, ASP148A, ASP189A, GLN145A, GLN178C, GLU144A, GLU173C, GLU174C, GLU186A, HIS161C, LYS179C, LYS188A, LYS190A, PHE177C, PHE187A, PRO191A, THR147A, TYR176C, TYR182C, VAL150A
• B-C: ALA118B, ALA118C, ALA156B, ALA156C, ALA157B, ALA157C, ALA160B, ALA160C, ALA69B, ALA69C, ALA97B, ALA97C, ARG101B, ARG101C, ARG127B, ARG209B, ASN108B, ASN108C, ASN131B, ASN131C, ASN158B, ASN158C, ASN175B, ASN175C, ASN185B, ASN185C, ASN72B, ASN72C, ASP103B, ASP103C, ASP114B, ASP114C, ASP116B, ASP116C, ASP11C, ASP128B, ASP128C, ASP208B, ASP208C, ASP47B, ASP47C, ASP73B, ASP73C, GLN130B, GLN130C, GLN178B, GLN178C, GLN205B, GLN205C, GLU129B, GLU129C, GLU170B, GLU186B, GLU186C, GLU70B, GLU70C, GLU77B, GLU77C, GLY100B, GLY100C, GLY159B, GLY159C, GLY99B, GLY99C, HIS104B, HIS104C, ILE102B, ILE102C, ILE109B, ILE109C, ILE152B, ILE152C, ILE181B, ILE181C, ILE204B, ILE204C, LEU106B, LEU106C, LEU111B, LEU111C, LEU117B, LEU117C, LEU126B, LEU126C, LEU132B, LEU132C, LEU171B, LEU171C, LEU78C, LYS168B, LYS168C, LYS179B, LYS179C, LYS180B, LYS180C, LYS207B, LYS207C, LYS27B, LYS71B, LYS71C, LYS81B, LYS81C, PHE110B, PHE110C, PHE135B, PHE135C, PHE154B, PHE154C, PHE177B, PHE177C, PHE98B, PHE98C, PRO112B, PRO112C, PRO115B, PRO115C, SER107B, SER107C, SER113B, SER113C, SER153B, SER153C, SER183B, SER183C, SER184B, SER184C, THR206B, THR206C, THR74B, THR74C, TYR151B, TYR151C, TYR169B, TYR169C, TYR176B, TYR176C, TYR182B, TYR182C, TYR200B, TYR200C, VAL133B, VAL133C, VAL150B, VAL150C, VAL202B, VAL202C, VAL203B, VAL203C