3MUE

crystal structure of pantoate-beta-alanine ligase from salmonella typhimurium

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 121
  • Norm. En. per Res.: -4.9415
• 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	-133.2916	-85.8059	-378.82	-597.9174	121	23	1	13160	4	41	32
A-C	-11.2039	-25.4625	-45.2571	-81.9236	31	3	0	2235	2	23	26
B-C	0.0	-7.2451	-21.7919	-29.037	25	0	0	1018	0	12	13
C-D	-85.7021	-68.5068	-342.481	-496.6898	113	33	1	12444	1	40	35

Interface residues

• A-B: ALA164A, ALA164B, ARG11A, ARG11B, ARG128A, ARG128B, ARG15A, ARG15B, ARG160B, ARG18A, ARG18B, ARG23B, ASN139A, ASN139B, ASP110A, ASP110B, ASP144B, ASP165A, ASP165B, ASP169A, ASP169B, GLN106A, GLN106B, GLN12A, GLN12B, GLN142A, GLN142B, GLN19A, GLN19B, GLU104A, GLU104B, GLU171A, GLU171B, GLU20B, GLU97A, GLY105A, GLY105B, GLY113A, GLY113B, GLY21A, GLY21B, HIS101A, HIS101B, ILE133A, ILE133B, ILE141A, ILE141B, ILE14A, ILE14B, ILE159A, ILE159B, ILE170A, ILE170B, ILE98A, ILE98B, LEU103A, LEU103B, LEU10A, LEU10B, LEU114A, LEU114B, LEU137A, LEU137B, LEU140A, LEU140B, LEU158A, LEU158B, LEU17B, LEU7A, LEU7B, LYS136A, LYS136B, LYS161A, LYS161B, LYS22B, LYS259A, MET162A, MET162B, MET166A, MET166B, MET60A, MET60B, PHE138A, PHE138B, PHE91A, PHE91B, PRO100A, PRO100B, PRO112A, PRO112B, PRO143B, SER115A, SER115B, SER131A, SER131B, SER135A, SER135B, SER167A, SER167B, THR107A, THR107B, THR116B, THR132A, THR132B, THR257A, THR257B, TYR108A, TYR108B, TYR168A, TYR168B, TYR99A, TYR99B, VAL109A, VAL109B, VAL111A, VAL111B, VAL134A, VAL134B, VAL163A, VAL163B, VAL24B
• A-C: ALA180C, ALA195C, ALA46A, ALA48A, ARG15A, ARG16A, ARG179C, ARG18A, ARG198C, ARG23A, ARG85C, ASP144A, ASP169A, ASP182C, ASP49A, GLN142A, GLN19A, GLU20A, GLY183C, GLY21A, ILE145A, ILE178C, LEU17A, LEU184C, LEU186C, LYS181C, LYS199C, LYS22A, PRO143A, PRO202C, VAL24A
• B-C: ALA180C, ARG15B, ARG16B, ARG179C, ARG18B, ASN206C, ASN209C, ASP182C, GLN12B, GLN142B, GLN19B, GLU20B, GLU213C, GLY183C, GLY203C, GLY21B, HIS13B, LEU17B, LEU184C, LYS181C, LYS22B, LYS236C, PRO202C, SER210C, TYR205C
• C-D: ALA164C, ALA164D, ARG11C, ARG11D, ARG128C, ARG128D, ARG15C, ARG15D, ARG160D, ARG18C, ARG18D, ARG23C, ARG23D, ASN139C, ASN139D, ASP110C, ASP110D, ASP144C, ASP144D, ASP165C, ASP165D, ASP169C, ASP169D, GLN106C, GLN106D, GLN12C, GLN142C, GLN142D, GLN19C, GLN19D, GLU104C, GLU104D, GLU97C, GLU97D, GLY102D, GLY105C, GLY105D, GLY113C, GLY113D, GLY21C, GLY21D, HIS101C, HIS101D, ILE133C, ILE133D, ILE141C, ILE141D, ILE14C, ILE14D, ILE159C, ILE159D, ILE170C, ILE170D, ILE98C, ILE98D, LEU103C, LEU103D, LEU10C, LEU10D, LEU114C, LEU114D, LEU137C, LEU137D, LEU140C, LEU140D, LEU158C, LEU158D, LEU7C, LEU7D, LYS136C, LYS136D, LYS161C, LYS161D, MET162C, MET162D, MET166C, MET166D, MET60C, MET60D, PHE138C, PHE138D, PRO100C, PRO100D, PRO112C, PRO112D, PRO143D, SER115C, SER115D, SER131C, SER131D, SER135C, SER135D, SER167C, SER167D, THR107C, THR107D, THR132C, THR132D, THR257C, TYR108C, TYR108D, TYR168C, TYR168D, TYR99C, TYR99D, VAL109C, VAL109D, VAL111C, VAL111D, VAL134C, VAL134D, VAL163C, VAL163D