3Q12

pantoate-beta-alanine ligase from yersinia pestis in complex with pantoate.

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 122
  • Norm. En. per Res.: -4.9667
• 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	-126.0627	-98.7537	-381.127	-605.9435	122	22	1	13600	5	35	33
A-C	-33.7329	14.7457	-56.7993	-75.7865	55	3	0	2370	2	36	36
A-D	-3.5244	0.0	-14.0078	-17.5322	16	1	0	663	0	6	8
B-C	-3.9035	0.0	-14.6965	-18.6	16	1	0	731	1	7	9
B-D	-8.3719	3.0005	-18.2543	-23.6257	16	2	0	886	0	8	12
C-D	-111.027	-75.8605	-381.533	-568.4204	120	19	1	13264	4	34	33

Interface residues

• A-B: ALA101A, ALA101B, ALA113A, ALA113B, ALA164A, ALA164B, ARG11A, ARG11B, ARG128A, ARG128B, ARG15A, ARG15B, ARG160B, ARG18A, ARG18B, ARG23A, ARG23B, ASN139A, ASN139B, ASN171A, ASP110A, ASP110B, ASP144A, ASP144B, ASP165A, ASP165B, ASP169A, ASP169B, ASP97A, GLN106A, GLN106B, GLN12A, GLN142A, GLN142B, GLN19A, GLN19B, GLN252A, GLN252B, GLU104A, GLU104B, GLY102A, GLY102B, GLY167A, GLY167B, GLY21A, GLY21B, ILE117A, ILE117B, ILE133A, ILE133B, ILE141A, ILE141B, ILE14A, ILE14B, ILE159A, ILE159B, ILE170A, ILE170B, ILE24A, ILE98A, ILE98B, LEU103A, LEU103B, LEU10B, LEU114A, LEU114B, LEU137A, LEU137B, LEU140A, LEU140B, LEU158A, LEU158B, LEU60A, LEU60B, LEU7A, LEU7B, LYS105A, LYS105B, LYS136A, LYS136B, LYS161A, LYS161B, MET162A, MET162B, MET166A, MET166B, PHE138A, PHE138B, PRO100A, PRO100B, PRO112A, PRO112B, PRO143A, PRO143B, PRO8A, SER115A, SER115B, SER131A, SER131B, SER135A, SER135B, THR107A, THR107B, THR116A, THR116B, THR132A, THR132B, THR250B, TYR108A, TYR108B, TYR168A, TYR168B, TYR99A, TYR99B, VAL109A, VAL109B, VAL111A, VAL111B, VAL134A, VAL134B, VAL163A, VAL163B
• A-C: ALA216A, ALA216C, ALA44A, ALA44C, ALA48A, ALA48C, ARG160A, ARG160C, ARG23A, ARG23C, ARG283A, ARG283C, ARG47A, ARG47C, ARG84A, ARG84C, ASN171A, ASN171C, ASP144A, ASP144C, ASP281A, ASP281C, ASP42A, ASP42C, ASP49A, GLN259A, GLN259C, GLU35A, GLU35C, GLU43A, GLU43C, GLY174A, GLY174C, HIS284A, HIS284C, HIS85A, HIS85C, ILE172A, ILE172C, LYS181A, LYS181C, LYS45A, LYS45C, MET38A, MET38C, PRO176A, PRO176C, THR46A, THR46C, VAL145A, VAL145C, VAL173A, VAL173C, VAL175A, VAL175C
• A-D: ARG11D, ARG15D, ARG16A, ARG16D, ARG18A, ARG23A, ASP49A, GLN12D, GLN19A, GLN19D, GLU20A, GLY21A, LEU9D, LYS22A, PRO8D, TRP17A
• B-C: ARG11B, ARG15B, ARG16B, ARG16C, ARG18C, ARG23C, ASP49C, GLN12B, GLN19B, GLN19C, GLU20C, GLY21C, LEU9B, LYS22C, PRO8B, TRP17C
• B-D: ARG15B, ARG15D, ARG16B, ARG16D, ARG18B, ARG18D, GLN12D, GLN19B, GLN19D, GLU20B, GLU20D, GLY21B, GLY21D, LYS22B, LYS22D, TRP17D
• C-D: ALA101C, ALA101D, ALA113C, ALA113D, ALA164C, ALA164D, ARG11C, ARG11D, ARG128C, ARG128D, ARG15C, ARG15D, ARG160C, ARG18C, ARG18D, ARG23C, ARG23D, ASN139C, ASN139D, ASN171C, ASP110C, ASP110D, ASP144C, ASP144D, ASP165C, ASP165D, ASP169C, ASP169D, ASP97C, GLN106C, GLN106D, GLN12C, GLN142C, GLN142D, GLN19C, GLN19D, GLN252D, GLU104C, GLU104D, GLU249D, GLY102C, GLY102D, GLY167C, GLY167D, GLY21C, GLY21D, ILE117C, ILE117D, ILE133C, ILE133D, ILE141C, ILE141D, ILE14C, ILE14D, ILE159C, ILE170C, ILE170D, ILE24C, ILE98C, ILE98D, LEU103C, LEU103D, LEU10C, LEU114C, LEU114D, LEU137C, LEU137D, LEU140C, LEU140D, LEU158C, LEU158D, LEU60C, LEU60D, LEU7C, LEU7D, LYS105C, LYS105D, LYS136C, LYS136D, LYS161C, LYS161D, MET162C, MET162D, MET166C, MET166D, PHE138C, PHE138D, PRO100C, PRO100D, PRO112C, PRO112D, PRO143C, PRO143D, PRO8C, SER115C, SER115D, SER131C, SER131D, SER135C, SER135D, THR107C, THR107D, THR116C, THR132C, THR132D, THR250D, TYR108C, TYR108D, TYR168C, TYR168D, TYR99C, TYR99D, VAL109C, VAL109D, VAL111C, VAL111D, VAL134C, VAL134D, VAL163C, VAL163D