1TAE

structural rearrangement accompanying nad+ synthesis within a bacterial dna ligase crystal

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 69
  • Norm. En. per Res.: -2.8081
• 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	-29.7722	-47.3036	-116.682	-193.7577	69	6	0	5643	8	32	20
A-C	-4.8423	-1.3017	-142.696	-148.84	95	11	1	6228	1	33	34
A-D	0.0	0.1264	-161.752	-161.6256	83	10	6	8191	2	20	41
B-C	0.0	0.0	-9.1007	-9.1007	14	0	0	540	1	9	11

Interface residues

• A-B: ALA114A, ALA237A, ALA249B, ALA269A, ALA296A, ARG106A, ARG158B, ARG253B, ARG258B, ARG278B, ASN223B, ASN255B, ASN293A, ASP265A, CYS261A, GLN181B, GLN259A, GLN259B, GLN262A, GLU242A, GLU245A, GLU245B, GLU257B, GLU266A, GLU273A, GLU273B, GLU276B, GLU294A, GLU300A, GLY110A, GLY251B, ILE109A, ILE250B, ILE264A, LEU119B, LEU244B, LEU247B, LEU260A, LEU260B, LEU281B, LEU297A, LYS111A, LYS180B, LYS236A, LYS238A, LYS277B, PHE225B, PHE241A, PHE241B, PHE252B, PHE295A, PHE99A, PRO112A, PRO256B, PRO282B, SER159B, SER248B, SER263A, SER279B, THR224B, THR239A, THR254B, THR280B, TYR115A, TYR177B, TYR270B, TYR274B, TYR283B, VAL113A
• A-C: ALA108A, ALA108C, ALA11C, ALA307A, ARG104A, ARG104C, ARG106A, ARG106C, ARG309A, ARG309C, ARG68A, ASP143A, ASP143C, ASP299A, ASP299C, ASP58A, ASP58C, ASP63A, ASP63C, ASP83A, ASP83C, GLN4C, GLN67A, GLN67C, GLU103A, GLU103C, GLU300A, GLU300C, GLU53A, GLU53C, GLU55A, GLU55C, GLY110A, GLY110C, GLY144A, GLY144C, GLY302A, GLY302C, HIS82A, ILE109A, ILE109C, ILE60A, ILE60C, ILE84A, LEU297A, LEU297C, LEU301A, LEU301C, LEU59A, LEU59C, LEU6C, LEU8A, LEU8C, LYS107A, LYS107C, LYS111A, LYS306A, LYS306C, MET86A, PHE303A, PHE303C, PHE56A, PHE56C, PRO308A, PRO57A, PRO57C, PRO62A, PRO62C, PRO81A, PRO81C, PRO85A, PRO85C, SER64A, SER64C, THR12C, THR145A, THR145C, THR304A, THR304C, THR54C, THR61A, THR61C, THR66A, THR7C, THR9C, TYR87A, TYR87C, VAL105A, VAL105C, VAL146A, VAL146C, VAL305A, VAL305C, VAL69A, VAL69C
• A-D: ALA218A, ALA218D, ARG129A, ARG137A, ARG137D, ARG155A, ARG155D, ARG158A, ARG158D, ARG163A, ARG163D, ARG220A, ARG220D, ASN132A, ASN132D, ASN149A, ASN149D, ASN153A, ASN153D, ASN221A, ASN221D, ASN223D, ASP213A, ASP213D, GLU131A, GLU131D, GLU152A, GLU152D, GLU78A, GLU78D, GLY133A, GLY133D, GLY138A, GLY138D, GLY251A, GLY251D, ILE150A, ILE216A, ILE216D, ILE250D, LEU154A, LEU154D, LEU164A, LEU164D, LEU212A, LEU212D, LEU222A, LEU222D, LYS215A, LYS215D, LYS219A, LYS219D, MET162A, MET162D, PHE135A, PHE135D, PHE252A, PHE252D, PRO161A, PRO161D, SER159A, SER159D, SER182A, THR151A, THR151D, THR156A, THR156D, THR165A, THR165D, THR214A, THR214D, TYR130A, TYR130D, VAL134A, VAL134D, VAL136A, VAL136D, VAL157A, VAL157D, VAL160A, VAL160D, VAL217A, VAL217D
• B-C: ALA114B, ARG106C, ASN293B, CYS261B, GLN259B, GLN262B, GLU266B, GLY110C, LEU260B, LYS107C, LYS111C, PHE241B, PRO112C, SER263B