3INN

crystal structure of pantoate-beta-alanine-ligase in complex with atp at low occupancy at 2.1 a resolution

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 104
  • Norm. En. per Res.: -5.1575
• 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	-17.2232	-55.4563	-131.769	-204.4485	94	5	1	5926	3	28	33
A-C	0.0	29.8873	-14.5521	15.3352	12	0	0	619	0	4	5
A-D	-106.883	-72.1078	-364.024	-543.0148	111	18	5	13171	2	19	20
B-C	-122.349	-46.9302	-367.104	-536.3832	104	24	5	13240	2	20	21
B-D	0.0	0.0	-26.7639	-26.7639	21	1	0	853	0	1	7
C-D	-16.1881	-28.1545	-107.496	-151.8386	94	7	1	5820	0	30	31

Interface residues

• A-B: ALA126A, ALA129A, ALA13A, ALA143B, ALA283B, ALA284B, ALA64A, ALA79A, ALA92A, ARG101A, ARG158B, ARG159B, ARG169B, ARG211B, ARG214B, ARG259B, ARG42B, ARG43B, ARG73A, ASN48B, ASN58A, ASN65A, ASP108A, ASP142B, ASP162B, ASP210B, ASP246B, ASP67A, ASP97A, GLN104A, GLN257B, GLN286B, GLN2A, GLN61A, GLU148B, GLU174B, GLU248B, GLU47B, GLU66A, GLU76A, GLU8A, GLU9A, GLY123A, GLY127A, GLY172B, GLY216B, GLY258B, GLY281B, GLY63A, GLY69A, HIS124A, HIS282B, HIS5A, ILE170B, ILE3A, ILE4A, ILE7A, LEU154B, LEU60A, LEU68A, LEU75A, LYS23B, MET103A, PHE125A, PHE62A, PHE91A, PRO100A, PRO102A, PRO122A, PRO247B, PRO260B, PRO285B, PRO59A, PRO93A, SER215B, SER96A, THR105A, THR130A, THR249B, THR6A, THR94A, TYR145B, TYR213B, TYR99A, VAL106A, VAL107A, VAL128A, VAL131A, VAL168B, VAL171B, VAL173B, VAL279B, VAL46B, VAL95A
• A-C: ALA15A, ALA15C, ARG101A, ARG101C, ARG11A, ARG11C, GLN12A, GLN12C, GLU8A, GLU8C, PRO100A, PRO100C
• A-D: ALA126A, ALA126D, ALA129A, ALA129D, ALA165A, ALA165D, ARG101A, ARG101D, ARG11A, ARG11D, ARG158A, ARG158D, ARG159A, ARG159D, ARG18A, ARG18D, ASN137A, ASN137D, ASP108A, ASP108D, ASP162A, ASP162D, ASP163A, ASP163D, ASP97D, GLN104A, GLN104D, GLN115A, GLN115D, GLN19A, GLN19D, GLN20A, GLN20D, GLU248A, GLU248D, GLU251A, GLU251D, GLY113A, GLY113D, GLY140A, GLY140D, GLY21A, GLY21D, ILE138A, ILE138D, ILE156A, ILE156D, ILE157A, ILE157D, ILE166A, ILE166D, ILE7A, ILE7D, LEU112A, LEU112D, LEU135A, LEU135D, LEU60A, LEU60D, LYS134A, LYS134D, LYS22A, MET103A, MET103D, MET160A, MET160D, MET164A, MET164D, MET98A, MET98D, PHE136A, PHE136D, PRO100A, PRO100D, PRO102A, PRO102D, PRO110A, PRO110D, PRO111A, PRO111D, PRO167A, PRO167D, SER133A, SER133D, THR105A, THR105D, THR130A, THR130D, THR249A, THR249D, TYR99A, TYR99D, VAL106A, VAL106D, VAL107A, VAL107D, VAL109A, VAL109D, VAL128D, VAL131A, VAL131D, VAL132A, VAL132D, VAL139A, VAL139D, VAL155A, VAL155D, VAL161A, VAL161D, VAL168A, VAL168D
• B-C: ALA126B, ALA126C, ALA129B, ALA129C, ALA165B, ALA165C, ARG101B, ARG101C, ARG11B, ARG11C, ARG158C, ARG159B, ARG159C, ARG18B, ARG18C, ASN137B, ASN137C, ASP108B, ASP108C, ASP162B, ASP162C, ASP163B, ASP163C, ASP97B, GLN104B, GLN104C, GLN19B, GLN19C, GLN20B, GLU248B, GLU248C, GLU251C, GLY113B, GLY113C, GLY127C, GLY140B, GLY140C, GLY21B, ILE138B, ILE138C, ILE156B, ILE156C, ILE157B, ILE166B, ILE166C, ILE7B, ILE7C, LEU112B, LEU112C, LEU135B, LEU135C, LEU60B, LEU60C, LYS134B, LYS134C, MET103B, MET103C, MET160B, MET160C, MET164B, MET164C, MET98B, MET98C, PHE136B, PHE136C, PRO100B, PRO100C, PRO102B, PRO102C, PRO110B, PRO110C, PRO111B, PRO111C, PRO167B, PRO167C, SER133B, SER133C, THR105B, THR105C, THR130B, THR130C, THR249B, THR249C, TYR99B, TYR99C, VAL106B, VAL106C, VAL107B, VAL107C, VAL109B, VAL109C, VAL128C, VAL131B, VAL131C, VAL132B, VAL132C, VAL139B, VAL139C, VAL155B, VAL155C, VAL161B, VAL161C, VAL168B, VAL168C
• B-D: ARG159B, ARG159D, ASN114B, ASN114D, ASP108B, ASP108D, ASP163B, ASP163D, GLN286B, GLN286D, GLU248B, LEU112B, LEU112D, PRO110B, PRO110D, PRO111B, PRO111D, PRO285B, PRO285D, VAL109B, VAL109D
• C-D: ALA126C, ALA129C, ALA13C, ALA143D, ALA283D, ALA284D, ALA64C, ALA79C, ALA92C, ARG101C, ARG158D, ARG159D, ARG169D, ARG211D, ARG214D, ARG259D, ARG42D, ARG43D, ARG70C, ARG73C, ASN48D, ASN58C, ASN65C, ASP108C, ASP142D, ASP162D, ASP210D, ASP246D, ASP67C, ASP97C, GLN104C, GLN257D, GLN286D, GLN2C, GLN61C, GLU148D, GLU174D, GLU248D, GLU47D, GLU66C, GLU76C, GLU8C, GLU9C, GLY123C, GLY127C, GLY172D, GLY216D, GLY258D, GLY281D, GLY63C, GLY69C, HIS124C, HIS282D, HIS5C, ILE170D, ILE3C, ILE4C, ILE7C, LEU154D, LEU60C, LEU68C, LEU75C, LYS23D, MET103C, PHE125C, PHE62C, PRO100C, PRO102C, PRO122C, PRO247D, PRO260D, PRO285D, PRO59C, PRO93C, SER215D, SER96C, THR105C, THR130C, THR249D, THR6C, THR94C, TYR145D, TYR213D, TYR99C, VAL106C, VAL107C, VAL128C, VAL131C, VAL168D, VAL171D, VAL173D, VAL279D, VAL46D, VAL95C