2QYI

crystal structure of a binary complex between an engineered trypsin inhibitor and bovine trypsin

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 117
  • Norm. En. per Res.: -3.8209
• 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	-65.4525	-73.6145	-316.066	-455.133	122	24	2	12214	5	17	17
A-C	0.0	0.0	-0.0517	-0.0517	4	0	0	22	0	0	1
A-D	-3.1376	5.193	-34.7561	-32.7007	26	2	0	1473	2	3	4
B-C	0.0	0.0	-8.2083	-8.2083	12	0	0	313	0	3	2
B-D	-17.1023	1.0307	-76.6558	-92.7274	31	7	1	3111	0	2	3
C-D	-71.5055	-59.0232	-316.518	-447.0467	117	28	3	11947	3	15	16

Interface residues

• A-B: ALA171A, ALA183A, ALA220A, ALA55A, ALA56A, ARG662B, ARG668B, ARG674B, ASN100A, ASN101A, ASN143A, ASN223A, ASN613B, ASN617B, ASN95A, ASN97A, ASP102A, ASP189A, ASP194A, ASP604B, ASP605B, ASP741B, ASP744B, ASP748B, CYS182A, CYS191A, CYS220A, CYS42A, CYS58A, CYS738B, CYS747B, GLN175A, GLN192A, GLN221A, GLN666B, GLN739B, GLU616B, GLU714B, GLU742B, GLU743B, GLY142A, GLY148A, GLY174A, GLY183A, GLY193A, GLY196A, GLY197A, GLY216A, GLY219A, GLY226A, GLY43A, GLY618B, GLY619B, GLY62A, GLY675B, HIS40A, HIS57A, HIS740B, ILE138A, ILE16A, ILE176A, ILE212A, ILE63A, ILE672B, ILE717B, ILE73A, LEU158A, LEU33A, LEU614B, LEU670B, LEU677B, LEU718B, LEU736B, LEU99A, LYS188A, LYS224A, LYS60A, LYS711B, LYS715B, LYS721B, LYS746B, MET180A, PHE41A, PHE667B, PHE671B, PHE720B, PRO152A, PRO173A, PRO225A, PRO673B, PRO713B, SER146A, SER147A, SER190A, SER195A, SER214A, SER217A, SER37A, SER61A, SER664B, SER665B, SER669B, SER676B, SER96A, THR149A, THR177A, THR229A, THR98A, TRP141A, TRP215A, TYR151A, TYR172A, TYR228A, TYR39A, TYR59A, TYR737B, TYR94A, VAL17A, VAL213A, VAL227A, VAL745B, VAL90A
• A-C: LYS145A, LYS445C, SER147A, SER447C
• A-D: ALA171A, ALA220A, ALA883D, ASN223A, ASN884D, CYS844D, CYS888D, GLN221A, GLU186A, GLU835D, GLU859D, GLY187A, LEU185A, LEU907D, LYS222A, LYS224A, PHE882D, PRO843D, PRO845D, PRO860D, PRO885D, PRO886D, SER146A, SER217A, SER887D, THR836D
• B-C: ALA683B, ASN523C, ASN684B, GLN521C, GLU486C, GLU659B, LYS522C, LYS524C, PRO660B, PRO685B, PRO686B, SER687B
• B-D: ALA689B, ALA690B, ALA889D, ALA890D, CYS688B, CYS888D, GLN709B, GLN710B, GLN909D, GLN910D, GLU714B, GLU914D, LEU712B, LEU846D, LEU912D, LYS711B, LYS911D, PRO685B, PRO686B, PRO692B, PRO713B, PRO843D, PRO885D, PRO886D, PRO913D, SER687B, SER691B, SER708B, SER887D, SER891D, SER908D
• C-D: ALA355C, ALA356C, ALA471C, ALA483C, ALA520C, ARG862D, ARG868D, ARG874D, ASN395C, ASN397C, ASN400C, ASN401C, ASN443C, ASN523C, ASN817D, ASP402C, ASP489C, ASP494C, ASP805D, ASP806D, ASP941D, ASP944D, ASP948D, CYS342C, CYS358C, CYS482C, CYS491C, CYS520C, CYS938D, CYS947D, GLN475C, GLN492C, GLN521C, GLN866D, GLN939D, GLU816D, GLU914D, GLU942D, GLU943D, GLY343C, GLY442C, GLY448C, GLY474C, GLY483C, GLY493C, GLY496C, GLY497C, GLY516C, GLY519C, GLY526C, GLY818D, GLY819D, GLY875D, HIS340C, HIS357C, HIS940D, ILE316C, ILE373C, ILE438C, ILE476C, ILE872D, ILE917D, LEU333C, LEU399C, LEU458C, LEU814D, LEU870D, LEU877D, LEU918D, LEU936D, LYS360C, LYS488C, LYS524C, LYS915D, LYS921D, LYS946D, MET404C, MET480C, PHE341C, PHE867D, PHE871D, PHE920D, PRO452C, PRO473C, PRO525C, PRO873D, PRO913D, SER337C, SER361C, SER396C, SER446C, SER490C, SER495C, SER514C, SER517C, SER864D, SER865D, SER869D, SER876D, THR398C, THR449C, THR477C, THR529C, TRP441C, TRP515C, TRP893D, TYR339C, TYR359C, TYR394C, TYR451C, TYR472C, TYR528C, VAL317C, VAL390C, VAL513C, VAL527C, VAL945D