3SSB

structure of insect metalloproteinase inhibitor in complex with thermolysin

• Total interactions analyzed: 15
• Total true interactions: 8
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 61
  • Norm. En. per Res.: -2.9421
• 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-C	-48.3201	6.7702	-137.916	-179.4658	61	6	4	4712	0	2	2
A-I	-13.624	2.5735	-101.233	-112.2835	45	1	4	4058	0	14	8
A-B	-17.5123	-12.5934	-103.058	-133.1637	63	6	2	4676	2	19	17
C-I	-136.6036	-81.0345	1751.84	1534.2019	62	33	5	10596	4	17	20
C-B	0.0	0.0	-0.0515	-0.0515	7	0	0	25	0	0	0
B-D	-42.1795	6.5107	-131.926	-167.5948	59	9	4	4789	0	2	2
B-J	-12.4339	2.5661	-111.349	-121.2169	46	0	4	4183	0	14	7
D-J	-144.6565	-78.7068	1787.75	1564.3867	59	35	4	10285	4	18	20

Interface residues

• A-C: ALA113A, ALA147A, ALA36C, ARG203A, ASN111A, ASN112A, ASN116A, ASN165A, ASN227A, ASN51C, ASN56C, ASP150A, ASP226A, CYS33C, CYS37C, CYS52C, GLN119A, GLN158A, GLN225A, GLN47C, GLU143A, GLU166A, GLU32C, GLY117A, GLY123A, GLY162A, GLY228A, GLY229A, GLY34C, GLY35C, HIS142A, HIS146A, HIS231A, ILE156A, ILE232A, ILE54C, ILE55C, LEU133A, LEU155A, LEU50A, LYS49C, MET120A, PHE114A, PRO53C, SER118A, SER169A, THR145A, THR149A, THR224A, THR48A, THR50C, TRP115A, TYR106A, TYR110A, TYR157A, TYR221A, TYR30C, TYR31C, VAL121A, VAL139A, VAL230A
• A-I: ALA113A, ALA141A, ARG203A, ARG58I, ASN111A, ASN112A, ASN227A, ASN60I, ASP138A, ASP170A, ASP226A, ASP61I, CYS59I, GLN225A, GLU143A, GLU166A, GLY123A, GLY136A, GLY173A, GLY189A, GLY229A, HIS142A, HIS146A, HIS231A, ILE188A, ILE232A, ILE57I, LEU133A, LEU202A, LYS62I, PHE114A, PHE130A, SER169A, THR129A, TRP115A, TYR110A, TYR122A, TYR157A, TYR193A, TYR64I, VAL121A, VAL139A, VAL140A, VAL192A, VAL230A
• A-B: ALA209A, ALA44B, ALA56B, ALA58B, ALA64B, ARG220A, ARG47B, ASN233A, ASP207A, ASP213A, ASP215A, ASP226A, ASP43B, ASP57B, ASP59B, ASP67B, GLN108B, GLN225A, GLY212A, GLY223A, GLY229A, GLY247A, GLY248A, GLY252A, GLY52B, HIS105B, HIS216A, HIS250A, ILE1B, ILE232A, ILE236A, LEU243A, LEU54B, LYS210A, LYS219A, LYS239A, LYS45B, PHE62B, PRO208A, PRO214A, SER206A, SER218A, SER254A, SER25B, SER53B, THR222A, THR224A, THR249A, THR26B, THR49B, TRP55B, TYR211A, TYR217A, TYR221A, TYR242A, TYR24B, TYR251A, TYR27B, TYR28B, TYR29B, TYR46B, TYR66B, VAL253A
• C-I: ALA36C, ALA42C, ALA70I, ARG58I, ARG71I, ASN25C, ASN39C, ASN48C, ASN56C, ASN60I, ASN74I, ASP38C, ASP43C, ASP61I, ASP67I, ASP72I, ASP82I, CYS24C, CYS33C, CYS37C, CYS41C, CYS52C, CYS59I, CYS63I, CYS65I, CYS77I, CYS83I, GLU29C, GLU32C, GLU66I, GLY26C, GLY27C, GLY34C, GLY35C, GLY68I, GLY75I, HIS28C, HIS45C, ILE23C, ILE46C, ILE54C, ILE55C, ILE57I, ILE78I, ILE80I, ILE86I, LEU22C, LEU44C, LYS49C, LYS62I, LYS76I, LYS81I, LYS85I, PRO79I, PRO84I, THR50C, TYR30C, TYR31C, TYR64I, TYR69I, VAL40C, VAL73I
• C-B: CYS33C, GLY3B, LEU22C, SER25B, THR26B, THR2B, TYR31C
• B-D: ALA113B, ALA147B, ALA36D, ARG203B, ASN111B, ASN112B, ASN116B, ASN165B, ASN227B, ASN51D, ASN56D, ASP150B, ASP226B, CYS33D, CYS37D, CYS52D, GLN119B, GLN158B, GLN225B, GLN47D, GLU143B, GLU166B, GLU32D, GLY117B, GLY162B, GLY228B, GLY229B, GLY34D, GLY35D, HIS142B, HIS146B, HIS231B, ILE156B, ILE232B, ILE54D, ILE55D, LEU133B, LEU155B, LEU50B, LYS49D, MET120B, PHE114B, PRO53D, SER118B, SER169B, THR145B, THR149B, THR224B, THR50D, TRP115B, TYR106B, TYR110B, TYR157B, TYR221B, TYR30D, TYR31D, VAL121B, VAL139B, VAL230B
• B-J: ALA113B, ALA141B, ARG203B, ARG58J, ASN111B, ASN112B, ASN227B, ASN60J, ASP138B, ASP170B, ASP226B, ASP61J, CYS59J, GLN225B, GLU143B, GLU166B, GLY123B, GLY125B, GLY136B, GLY173B, GLY189B, GLY229B, HIS142B, HIS146B, HIS231B, ILE188B, ILE232B, ILE57J, LEU133B, LEU202B, LYS62J, PHE114B, PHE130B, SER169B, THR129B, TRP115B, TYR110B, TYR122B, TYR157B, TYR193B, TYR64J, VAL121B, VAL139B, VAL140B, VAL192B, VAL230B
• D-J: ALA36D, ALA42D, ALA70J, ARG58J, ARG71J, ASN25D, ASN39D, ASN48D, ASN56D, ASN60J, ASN74J, ASP38D, ASP43D, ASP61J, ASP67J, ASP72J, ASP82J, CYS24D, CYS33D, CYS37D, CYS41D, CYS52D, CYS59J, CYS63J, CYS65J, CYS77J, CYS83J, GLU29D, GLU32D, GLU66J, GLY26D, GLY27D, GLY34D, GLY35D, GLY68J, GLY75J, HIS28D, HIS45D, ILE23D, ILE54D, ILE55D, ILE57J, ILE78J, ILE80J, LEU44D, LYS49D, LYS62J, LYS76J, LYS81J, LYS85J, PRO79J, PRO84J, THR50D, TYR30D, TYR31D, TYR64J, TYR69J, VAL40D, VAL73J