3Q10

pantoate-beta-alanine ligase from yersinia pestis

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 117
  • Norm. En. per Res.: -5.2299
• 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	-38.556	16.773	-56.3629	-78.1458	55	1	0	2363	2	36	36
A-C	-127.9494	-63.2691	-382.318	-573.5365	123	18	1	13484	4	35	32
A-D	-4.723	0.0	-11.8087	-16.5317	16	0	0	508	0	6	8
B-C	-4.3885	0.0	-12.5203	-16.9088	16	0	0	619	0	7	9
B-D	-118.5903	-106.6125	-386.691	-611.8939	117	17	1	13410	6	32	32
C-D	0.0	8.9566	-11.8258	-2.8692	12	1	0	683	0	8	12

Interface residues

• A-B: ALA216A, ALA216B, ALA44A, ALA44B, ALA48A, ALA48B, ARG160A, ARG160B, ARG23A, ARG23B, ARG283A, ARG283B, ARG47A, ARG47B, ARG84A, ARG84B, ASN171A, ASN171B, ASP144A, ASP144B, ASP281A, ASP281B, ASP42A, ASP42B, ASP49A, ASP49B, GLN259A, GLN259B, GLU213B, GLU35A, GLU35B, GLU43A, GLU43B, GLY174A, GLY174B, HIS284A, HIS85A, HIS85B, ILE172A, ILE172B, LYS181A, LYS181B, LYS45A, LYS45B, MET38B, PRO176A, PRO176B, THR46A, THR46B, VAL145A, VAL145B, VAL173A, VAL173B, VAL175A, VAL175B
• A-C: ALA101A, ALA101C, ALA113A, ALA113C, ALA164A, ALA164C, ARG11A, ARG11C, ARG128A, ARG128C, ARG15A, ARG15C, ARG160C, ARG18A, ARG18C, ARG23A, ARG23C, ASN139A, ASN139C, ASN171A, ASP110A, ASP110C, ASP144A, ASP144C, ASP165A, ASP165C, ASP169A, ASP169C, ASP97A, ASP97C, GLN106A, GLN106C, GLN12A, GLN142A, GLN142C, GLN19A, GLN19C, GLN252A, GLN252C, GLU104A, GLU104C, GLY102A, GLY102C, GLY167A, GLY167C, GLY21A, GLY21C, ILE117A, ILE117C, ILE133A, ILE133C, ILE141A, ILE141C, ILE14A, ILE14C, ILE159A, ILE159C, ILE170A, ILE170C, ILE24A, ILE98A, ILE98C, LEU103A, LEU103C, LEU10C, LEU114A, LEU114C, LEU137A, LEU137C, LEU140A, LEU140C, LEU158A, LEU158C, LEU60A, LEU60C, LEU7A, LEU7C, LYS105A, LYS105C, LYS136A, LYS136C, LYS161A, LYS161C, MET162A, MET162C, MET166A, MET166C, PHE138A, PHE138C, PRO100A, PRO100C, PRO112A, PRO112C, PRO143A, PRO143C, PRO8A, SER115A, SER115C, SER131A, SER131C, SER135A, SER135C, THR107A, THR107C, THR116A, THR116C, THR132A, THR132C, THR250C, TYR108A, TYR108C, TYR168A, TYR168C, TYR99A, TYR99C, VAL109A, VAL109C, VAL111A, VAL111C, VAL134A, VAL134C, VAL163A, VAL163C
• A-D: ARG11D, ARG15D, ARG16A, ARG16D, ARG18A, ARG23A, ASP49A, GLN12D, GLN19A, GLN19D, GLU20A, GLY21A, LEU9D, LYS22A, PRO8D, TRP17A
• B-C: ARG11C, ARG15C, ARG16B, ARG16C, ARG18B, ARG23B, ASP49B, GLN12C, GLN19B, GLN19C, GLU20B, GLY21B, LEU9C, LYS22B, PRO8C, TRP17B
• B-D: ALA101B, ALA101D, ALA113B, ALA113D, ALA164B, ALA164D, ARG11B, ARG11D, ARG128B, ARG128D, ARG15B, ARG15D, ARG160B, ARG18B, ARG18D, ARG23B, ARG23D, ASN139B, ASN139D, ASN171B, ASP110B, ASP110D, ASP144B, ASP144D, ASP165B, ASP165D, ASP169B, ASP169D, ASP97B, GLN106B, GLN106D, GLN12D, GLN142B, GLN142D, GLN19B, GLN19D, GLU104B, GLU104D, GLY102B, GLY102D, GLY167B, GLY167D, GLY21B, GLY21D, ILE117B, ILE133B, ILE133D, ILE141B, ILE141D, ILE14B, ILE14D, ILE159B, ILE159D, ILE170B, ILE170D, ILE24B, ILE98B, ILE98D, LEU103B, LEU103D, LEU10B, LEU114B, LEU114D, LEU137B, LEU137D, LEU140B, LEU140D, LEU158B, LEU158D, LEU60B, LEU60D, LEU7B, LEU7D, LYS105B, LYS105D, LYS136B, LYS136D, LYS161B, LYS161D, MET162B, MET162D, MET166B, MET166D, PHE138B, PHE138D, PRO100B, PRO100D, PRO112B, PRO112D, PRO143B, PRO143D, PRO8B, SER115B, SER115D, SER131B, SER131D, SER135B, SER135D, THR107B, THR107D, THR116B, THR132B, THR132D, TYR108B, TYR108D, TYR168B, TYR168D, TYR99B, TYR99D, VAL109B, VAL109D, VAL111B, VAL111D, VAL134B, VAL134D, VAL163B, VAL163D
• C-D: ARG15C, ARG15D, ARG16C, ARG16D, ARG18C, ARG18D, GLN19C, GLN19D, GLU20C, GLU20D, GLY21C, GLY21D