3ORI

mycobacterium tuberculosis pknb kinase domain l33d mutant (crystal form 1)

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 54
  • Norm. En. per Res.: -3.7725
• 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	0.0	20.6681	-88.6924	-68.0243	52	0	0	3418	2	13	15
A-C	0.0	19.7949	-90.9304	-71.1355	51	1	0	3363	2	13	14
A-D	-36.07	-31.61	-123.09	-190.77	53	5	1	4165	0	17	21
B-C	-34.4125	-44.7788	-124.526	-203.7173	54	6	1	4099	2	17	21
C-D	0.0	-5.5565	-78.2053	-83.7618	48	0	0	2945	2	14	16

Interface residues

• A-B: ALA142A, ALA180A, ALA225A, ALA44B, ALA47B, ALA80B, ALA84B, ARG101A, ARG43A, ARG43B, ARG48B, ASP102A, ASP219A, ASP45A, ASP45B, ASP49B, GLN181A, GLU24A, GLU24B, GLU81B, GLY178A, GLY18A, GLY20A, GLY218A, GLY21A, GLY85B, HIS105A, HIS228A, ILE16A, LEU46B, LYS140A, PHE19A, PHE216A, PHE52B, PRO214A, PRO221A, PRO50B, PRO83B, PRO86B, SER220A, SER223A, SER23A, SER51B, THR106A, THR179A, THR217A, THR82B, THR99A, TYR182A, VAL222A, VAL224A, VAL98A
• A-C: ALA142C, ALA180C, ALA225C, ALA44A, ALA47A, ALA80A, ALA84A, ARG101C, ARG43A, ARG43C, ARG48A, ASP102C, ASP219C, ASP45A, ASP49A, GLN181C, GLN227C, GLU24A, GLU24C, GLU81A, GLY178C, GLY18C, GLY20C, GLY218C, GLY21C, GLY85A, HIS105C, HIS228C, ILE16C, LEU46A, LYS140C, PHE19C, PHE216C, PHE52A, PRO214C, PRO221C, PRO50A, PRO83A, SER220C, SER223C, SER23C, SER51A, THR106C, THR179C, THR217C, THR82A, THR99C, TYR182C, VAL222C, VAL224C, VAL98C
• A-D: ALA160A, ALA162A, ALA238D, ALA65A, ARG114D, ARG137A, ARG161A, ARG239D, ARG55A, ARG57A, ARG58A, ASN132A, ASN62A, ASP102D, ASP191A, ASP194A, GLN187A, GLN61A, GLU107D, GLU213D, GLU241D, GLY108D, GLY133A, GLY190A, GLY212D, GLY242D, HIS105D, HIS240D, ILE103D, ILE134A, ILE135A, ILE159A, ILE163A, ILE234D, LEU210D, LEU243D, LEU54A, LYS113D, MET110D, PRO109D, PRO112D, PRO235D, PRO236D, PRO50A, SER192A, SER237D, THR106D, THR111D, THR211D, TYR53A, VAL104D, VAL193A, VAL98D
• B-C: ALA160B, ALA162B, ALA238C, ALA65B, ARG114C, ARG137B, ARG161B, ARG239C, ARG55B, ARG57B, ARG58B, ASN132B, ASN62B, ASP102C, ASP191B, ASP194B, GLN187B, GLN61B, GLU107C, GLU213C, GLU241C, GLY108C, GLY133B, GLY190B, GLY212C, GLY242C, HIS105C, HIS240C, ILE103C, ILE134B, ILE135B, ILE159B, ILE163B, ILE234C, LEU210C, LEU243C, LEU54B, LYS113C, MET110C, PRO109C, PRO112C, PRO235C, PRO236C, PRO50B, SER192B, SER237C, THR106C, THR111C, THR211C, TYR53B, VAL104C, VAL193B, VAL209C, VAL98C
• C-D: ALA180D, ALA225D, ALA44C, ALA47C, ALA80C, ALA84C, ARG101D, ARG43C, ARG43D, ARG48C, ASP102D, ASP219D, ASP45C, ASP49C, GLN181D, GLN227D, GLU24C, GLU24D, GLU81C, GLY178D, GLY18D, GLY20D, GLY218D, GLY21D, GLY85C, HIS105D, HIS228D, ILE16D, LEU46C, PHE19D, PHE216D, PHE52C, PRO214D, PRO221D, PRO50C, PRO83C, PRO86C, SER220D, SER223D, SER23D, SER51C, THR106D, THR179D, THR217D, THR82C, TYR182D, VAL222D, VAL224D