1SV1

nmr structure of the thkaia180c-ciiabd complex (25-structure ensemble)

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 62
  • Norm. En. per Res.: -2.6846
• 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	-29.6406	654.196	624.5554	80	11	16	8374	0	22	24
A-C	-10.3631	19.747	-175.051	-165.6671	63	13	4	7042	1	32	27
A-D	-5.0332	-11.7954	-202.61	-219.4386	87	34	4	10959	1	18	17
B-C	-4.3578	-11.5366	-196.804	-212.6984	87	38	5	11086	1	18	17
B-D	-16.2808	22.5594	-172.721	-166.4424	62	12	4	7059	1	32	28

Interface residues

• A-B: ALA1A, ALA201B, ALA246B, ALA249B, ALA293B, ALA46A, ALA49A, ALA93A, ARG100A, ARG101A, ARG105A, ARG285B, ARG300B, ARG301B, ARG305B, ARG85A, ASP250B, ASP290B, ASP50A, ASP90A, CYS296B, CYS96A, GLN255B, GLN55A, GLU106A, GLU297B, GLU306B, GLU97A, HIS260B, HIS294B, HIS60A, HIS94A, ILE103A, ILE251B, ILE289B, ILE292B, ILE303B, ILE51A, ILE89A, ILE92A, LEU257B, LEU281B, LEU282B, LEU286B, LEU288B, LEU295B, LEU57A, LEU81A, LEU82A, LEU86A, LEU88A, LEU95A, MET264B, MET298B, MET64A, MET98A, PHE247B, PHE248B, PHE47A, PHE48A, PRO104A, PRO304B, SER102A, SER252B, SER254B, SER302B, SER52A, SER54A, TYR284B, TYR299B, TYR84A, TYR99A, VAL107A, VAL253B, VAL256B, VAL261B, VAL307B, VAL53A, VAL56A, VAL61A
• A-C: ALA422C, ALA425C, ALA49A, ARG11A, ARG18A, ARG423C, ARG4A, ARG76A, ARG85A, ASP416C, ASP430C, ASP50A, ASP65A, ASP79A, GLN429C, GLN55A, GLU417C, GLU420C, GLU432C, GLU434C, GLU58A, GLU62A, GLU78A, GLY427C, HIS60A, ILE424C, ILE51A, ILE59A, ILE89A, ILE92A, LEU13A, LEU14A, LEU17A, LEU421C, LEU431C, LEU57A, LEU63A, LEU71A, LEU73A, LEU81A, LEU88A, LYS10A, LYS418C, LYS426C, LYS69A, LYS72A, MET428C, MET64A, PHE67A, PRO7A, SER433C, SER52A, SER54A, SER68A, SER77A, THR419C, THR66A, TYR21A, TYR84A, VAL415C, VAL53A, VAL56A, VAL61A
• A-D: ALA501D, ALA503D, ALA522D, ALA525D, ALA93A, ARG100A, ARG101A, ARG11A, ARG18A, ARG22A, ARG512D, ARG523D, ARG76A, ARG85A, ASN30A, ASP15A, ASP516D, ASP530D, ASP79A, ASP83A, ASP90A, CYS96A, GLN529D, GLN70A, GLU16A, GLU27A, GLU517D, GLU520D, GLU62A, GLU74A, GLU78A, GLU97A, GLY504D, GLY508D, GLY527D, GLY75A, HIS94A, ILE20A, ILE39A, ILE505D, ILE506D, ILE513D, ILE524D, ILE80A, ILE89A, ILE92A, LEU14A, LEU17A, LEU26A, LEU521D, LEU531D, LEU63A, LEU71A, LEU81A, LEU82A, LEU86A, LEU88A, LEU95A, LYS12A, LYS518D, LYS526D, LYS69A, MET502D, MET528D, MET64A, MET98A, PHE29A, PHE67A, PRO510D, SER19A, SER507D, SER514D, SER68A, SER77A, THR23A, THR31A, THR509D, THR511D, THR519D, THR66A, THR87A, TYR28A, TYR84A, VAL25A, VAL43A, VAL515D, VAL91A
• B-C: ALA293B, ALA401C, ALA403C, ALA422C, ALA425C, ARG211B, ARG218B, ARG222B, ARG276B, ARG285B, ARG300B, ARG301B, ARG412C, ARG423C, ASN230B, ASP215B, ASP279B, ASP283B, ASP290B, ASP416C, ASP430C, CYS296B, GLN270B, GLN429C, GLU216B, GLU227B, GLU262B, GLU274B, GLU278B, GLU297B, GLU417C, GLU420C, GLY275B, GLY404C, GLY408C, GLY427C, HIS294B, ILE220B, ILE239B, ILE280B, ILE289B, ILE292B, ILE405C, ILE406C, ILE413C, ILE424C, LEU214B, LEU217B, LEU226B, LEU263B, LEU271B, LEU281B, LEU282B, LEU286B, LEU288B, LEU295B, LEU421C, LEU431C, LYS212B, LYS269B, LYS418C, LYS426C, MET264B, MET298B, MET402C, MET428C, PHE229B, PHE267B, PRO410C, SER219B, SER268B, SER277B, SER407C, SER414C, THR223B, THR231B, THR266B, THR287B, THR409C, THR411C, THR419C, TYR228B, TYR284B, VAL225B, VAL243B, VAL291B, VAL415C
• B-D: ALA249B, ALA522D, ALA525D, ARG204B, ARG211B, ARG218B, ARG276B, ARG285B, ARG523D, ASP250B, ASP265B, ASP279B, ASP516D, ASP530D, GLN255B, GLN529D, GLU258B, GLU262B, GLU278B, GLU517D, GLU520D, GLU532D, GLU534D, GLY527D, HIS260B, ILE251B, ILE259B, ILE289B, ILE292B, ILE524D, LEU213B, LEU214B, LEU217B, LEU257B, LEU263B, LEU271B, LEU273B, LEU281B, LEU288B, LEU521D, LEU531D, LYS210B, LYS269B, LYS272B, LYS518D, LYS526D, MET264B, MET528D, PHE267B, PRO207B, SER252B, SER254B, SER268B, SER277B, SER533D, THR266B, THR519D, TYR221B, TYR284B, VAL253B, VAL256B, VAL261B