3L9M

crystal structure of pkab3 (pka triple mutant v123a, l173m, q181k) with compound 18

• Total interactions analyzed: 6
• Total true interactions: 2
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 82
  • Norm. En. per Res.: -5.8471
• Hub Node: A(1)

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-C	-108.0092	-122.8946	-259.144	-490.0478	89	13	5	9303	10	27	19
B-D	-108.4881	-116.4504	-254.527	-479.4655	82	16	4	9019	10	23	14

Interface residues

• A-C: ALA12C, ALA21C, ALA233A, ALA240A, ALA8C, ARG133A, ARG137A, ARG15C, ARG165A, ARG18C, ARG19C, ARG256A, ASN171A, ASN20C, ASN326A, ASP166A, ASP184A, ASP241A, ASP328A, ASP329A, ASP9C, CYS199A, GLN242A, GLN245A, GLN84A, GLU127A, GLU170A, GLU203A, GLU230A, GLY136A, GLY14C, GLY17C, GLY200A, GLY234A, GLY50A, GLY52A, HIS131A, HIS23C, HIS260A, ILE11C, ILE209A, ILE210A, ILE22C, ILE244A, ILE246A, LEU132A, LEU167A, LEU198A, LEU205A, LEU227A, LEU49A, LEU82A, LYS168A, LYS249A, LYS78A, LYS81A, LYS83A, MET173A, PHE10C, PHE129A, PHE187A, PHE238A, PHE239A, PHE257A, PHE327A, PHE54A, PRO169A, PRO202A, PRO236A, PRO237A, PRO243A, PRO258A, SER130A, SER13C, SER259A, SER53A, THR16C, THR201A, THR51A, THR5C, THR6C, TYR204A, TYR229A, TYR235A, TYR247A, TYR330A, TYR7C, VAL226A, VAL79A
• B-D: ALA12D, ALA21D, ALA233B, ALA240B, ALA8D, ARG133B, ARG137B, ARG15D, ARG165B, ARG18D, ARG19D, ARG256B, ASN171B, ASN20D, ASN326B, ASP166B, ASP184B, ASP241B, ASP328B, ASP329B, ASP9D, CYS199B, GLN242B, GLN245B, GLN84B, GLU127B, GLU170B, GLU203B, GLU230B, GLY136B, GLY14D, GLY17D, GLY200B, GLY234B, GLY50B, GLY52B, HIS131B, HIS260B, ILE11D, ILE209B, ILE210B, ILE22D, ILE244B, ILE246B, LEU132B, LEU167B, LEU198B, LEU205B, LEU227B, LEU49B, LYS168B, LYS249B, MET173B, PHE10D, PHE129B, PHE187B, PHE238B, PHE239B, PHE257B, PHE327B, PHE54B, PRO169B, PRO202B, PRO236B, PRO237B, PRO243B, PRO258B, SER130B, SER13D, SER53B, THR16D, THR201B, THR51B, THR5D, THR6D, TYR204B, TYR229B, TYR235B, TYR247B, TYR330B, TYR7D, VAL226B