2Y6T

molecular recognition of chymotrypsin by the serine protease inhibitor ecotin from yersinia pestis

• Total interactions analyzed: 28
• Total true interactions: 15
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 135
  • Norm. En. per Res.: -4.6129
• Hub Node: B(5)

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-E	-63.1558	4.9841	-279.998	-338.1697	105	18	1	10674	0	9	12
A-F	-21.4936	-2.8793	-150.406	-174.7789	59	5	0	5413	1	5	8
B-C	0.0	0.0	-10.7704	-10.7704	14	0	4	529	0	0	0
B-E	-16.1716	-5.7051	-155.632	-177.5087	58	2	0	5438	2	6	8
B-F	-75.9054	0.0	-281.69	-357.5954	95	20	1	10351	0	8	11
B-G	0.0	-0.9388	-0.0657	-1.0046	3	0	0	12	0	1	0
B-H	-8.2552	0.0	-27.3028	-35.558	40	4	0	1550	0	3	4
C-E	-4.5159	0.0	-19.8317	-24.3476	35	1	0	1345	0	3	4
C-F	0.0	0.0	-0.1345	-0.1345	2	0	0	19	0	1	0
C-G	-83.738	0.5901	-285.777	-368.9249	99	15	1	10535	0	10	11
C-H	-31.6518	-0.7195	-155.006	-187.3773	60	5	0	5448	1	5	8
D-G	-38.2937	-3.7931	-170.039	-212.1257	65	8	0	5871	2	6	8
D-H	-71.2468	1.6395	-293.028	-362.6353	98	9	1	10628	0	8	11
E-F	-179.7898	-5.5951	-437.354	-622.7389	135	23	12	16774	3	38	42
G-H	-149.7376	20.4601	-415.004	-544.2815	127	20	12	16164	1	41	45

Interface residues

• A-E: ALA107E, ALA112E, ALA126E, ALA149A, ALA55A, ALA56A, ARG78E, ASN100A, ASN127E, ASN150A, ASN77E, ASN84E, ASN95A, ASP102A, ASP116E, ASP130E, ASP194A, ASP35A, ASP75E, CYS113E, CYS191A, CYS220A, CYS42A, CYS58A, CYS76E, GLN105E, GLU115E, GLU65E, GLY129E, GLY142A, GLY173A, GLY193A, GLY196A, GLY197A, GLY216A, GLY226A, GLY43A, GLY59A, GLY82E, GLY83E, HIS40A, HIS57A, HIS79E, ILE103E, ILE16A, ILE176A, ILE99A, LEU128E, LEU143A, LEU33A, LEU67E, LEU72E, LEU81E, LEU85E, LEU97A, LYS102E, LYS170A, LYS175A, LYS177A, LYS90A, MET110E, MET111E, MET180A, MET192A, MET80E, PHE39A, PHE41A, PRO106E, PRO114E, PRO152A, PRO225A, SER104E, SER108E, SER117E, SER189A, SER190A, SER195A, SER214A, SER217A, SER218A, SER221A, SER223A, SER96A, THR109E, THR125E, THR151A, THR174A, THR219A, THR222A, THR224A, THR37A, THR98A, TRP141A, TRP157E, TRP172A, TRP215A, TYR146A, TYR171A, TYR228A, TYR94A, VAL17A, VAL213A, VAL227A, VAL60A, VAL74E
• A-F: ALA126A, ALA179A, ALA233A, ALA244A, ALA37F, ARG135F, ARG139F, ARG230A, ARG61F, ARG88F, ASN100A, ASN101A, ASN137F, ASN236A, ASN28F, ASN91A, ASN95A, ASP178A, ASP58F, ASP96F, GLN134F, GLN239A, GLN240A, GLU34F, GLY92F, GLY94F, ILE103A, ILE36F, LEU140F, LEU234A, LEU90F, LEU97A, LYS35F, LYS63F, LYS90A, LYS93A, PHE95F, PRO141F, PRO38F, SER125A, SER127A, SER138F, SER60F, SER91F, SER92A, SER96A, THR232A, THR241A, THR87F, THR89F, THR98A, TRP237A, TRP93F, TYR39F, TYR94A, TYR97F, VAL231A, VAL235A, VAL238A
• B-C: ALA243B, ALA243C, ALA244B, ALA244C, ASN245B, ASN245C, GLN239B, GLN239C, GLN240B, GLN240C, LEU242B, LEU242C, THR241B, THR241C
• B-E: ALA126B, ALA179B, ALA233B, ALA243B, ALA244B, ALA37E, ARG135E, ARG139E, ARG230B, ASN100B, ASN101B, ASN137E, ASN236B, ASN91B, ASN95B, ASP178B, ASP96E, GLN134E, GLN239B, GLN240B, GLN30E, GLU34E, GLY92E, GLY94E, ILE103B, ILE36E, ILE99B, LEU140E, LEU234B, LEU90E, LEU97B, LYS35E, LYS63E, LYS90B, LYS93B, PHE95E, PRO141E, PRO38E, SER125B, SER127B, SER138E, SER60E, SER91E, SER92B, SER96B, THR232B, THR241B, THR87E, THR89E, THR98B, TRP237B, TRP93E, TYR39E, TYR94B, TYR97E, VAL231B, VAL235B, VAL238B
• B-F: ALA107F, ALA112F, ALA126F, ALA149B, ALA55B, ALA56B, ARG78F, ASN100B, ASN127F, ASN150B, ASN77F, ASN84F, ASN95B, ASP102B, ASP116F, ASP130F, ASP194B, ASP35B, ASP75F, CYS113F, CYS191B, CYS220B, CYS42B, CYS58B, CYS76F, GLN105F, GLU115F, GLU65F, GLY129F, GLY142B, GLY173B, GLY193B, GLY196B, GLY197B, GLY216B, GLY226B, GLY43B, GLY59B, GLY82F, GLY83F, HIS40B, HIS57B, HIS79F, ILE103F, ILE176B, ILE99B, LEU128F, LEU143B, LEU33B, LEU67F, LEU81F, LEU85F, LEU97B, LYS175B, LYS177B, MET110F, MET111F, MET180B, MET192B, MET80F, PHE39B, PHE41B, PRO106F, PRO114F, PRO225B, SER104F, SER108F, SER189B, SER190B, SER195B, SER214B, SER217B, SER218B, SER221B, SER223B, SER96B, THR109F, THR125F, THR151B, THR174B, THR219B, THR224B, THR37B, THR98B, TRP141B, TRP172B, TRP215B, TYR146B, TYR171B, TYR228B, TYR94B, VAL124F, VAL213B, VAL227B, VAL74F
• B-G: GLU49B, LYS169G, PHE114B
• B-H: ALA111B, ALA120B, ALA206B, ALA243B, ALA244B, ALA42H, ARG48H, ASN204B, ASN245B, ASN48B, ASN50B, CYS122B, CYS1B, GLN148H, GLN239B, GLN41H, GLU34H, GLU43H, GLU49B, GLY205B, GLY2B, GLY45H, ILE47B, LEU123B, LEU242B, LEU33H, LYS107B, LYS202B, LYS203B, LYS35H, LYS44H, MET46H, PHE114B, PRO32H, PRO38H, THR241B, TRP51B, TRP93H, VAL121B, VAL3B
• C-E: ALA111C, ALA120C, ALA206C, ALA243C, ALA244C, ALA42E, ARG48E, ASN204C, ASN245C, ASN48C, ASN50C, CYS122C, CYS1C, GLN239C, GLN30E, GLN31E, GLN41E, GLU34E, GLU43E, GLU49C, GLY205C, GLY2C, LEU123C, LEU242C, LEU33E, LYS107C, LYS35E, LYS44E, PHE114C, PRO32E, PRO38E, THR241C, TRP51C, TRP93E, VAL3C
• C-F: GLU49C, LYS169F
• C-G: ALA107G, ALA112G, ALA126G, ALA149C, ALA55C, ALA56C, ARG155G, ARG78G, ASN100C, ASN127G, ASN150C, ASN73G, ASN77G, ASN84G, ASN95C, ASP102C, ASP116G, ASP130G, ASP194C, ASP35C, ASP75G, CYS113G, CYS191C, CYS220C, CYS42C, CYS58C, CYS76G, GLN105G, GLU115G, GLU65G, GLY129G, GLY142C, GLY173C, GLY193C, GLY196C, GLY197C, GLY216C, GLY226C, GLY43C, GLY59C, GLY82G, GLY83G, HIS40C, HIS57C, HIS79G, ILE103G, ILE176C, ILE99C, LEU128G, LEU143C, LEU33C, LEU67G, LEU72G, LEU81G, LEU85G, LEU97C, LYS175C, LYS177C, MET110G, MET111G, MET180C, MET192C, MET80G, PHE39C, PHE41C, PRO106G, PRO114G, PRO225C, SER104G, SER108G, SER189C, SER190C, SER195C, SER214C, SER217C, SER218C, SER221C, SER223C, SER96C, THR109G, THR125G, THR151C, THR174C, THR219C, THR224C, THR37C, THR98C, TRP141C, TRP157G, TRP172C, TRP215C, TYR146C, TYR171C, TYR228C, TYR94C, VAL213C, VAL227C, VAL60C, VAL74G
• C-H: ALA126C, ALA179C, ALA233C, ALA243C, ALA244C, ALA37H, ARG135H, ARG139H, ARG230C, ARG88H, ASN100C, ASN101C, ASN137H, ASN236C, ASN91C, ASN95C, ASP178C, ASP96H, GLN134H, GLN239C, GLN240C, GLU34H, GLY92H, GLY94H, ILE103C, ILE142H, ILE36H, LEU140H, LEU234C, LEU33H, LEU90H, LEU97C, LEU98H, LYS35H, LYS63H, LYS90C, LYS93C, PHE95H, PRO141H, PRO38H, SER125C, SER127C, SER138H, SER60H, SER91H, SER92C, SER96C, THR232C, THR241C, THR87H, THR89H, THR98C, TRP237C, TRP93H, TYR39H, TYR94C, TYR97H, VAL231C, VAL235C, VAL238C
• D-G: ALA126D, ALA179D, ALA233D, ALA244D, ALA37G, ALA56D, ARG135G, ARG139G, ARG230D, ARG61G, ARG88G, ASN100D, ASN101D, ASN137G, ASN236D, ASN91D, ASN95D, ASP178D, ASP58G, ASP96G, GLN134G, GLN239D, GLN240D, GLU34G, GLU59G, GLY92G, GLY94G, ILE103D, ILE142G, ILE36G, ILE99D, LEU140G, LEU234D, LEU90G, LEU97D, LEU98G, LYS35G, LYS63G, LYS90D, LYS93D, PHE95G, PRO141G, PRO38G, SER125D, SER127D, SER138G, SER60G, SER91G, SER92D, SER96D, THR104D, THR232D, THR241D, THR87G, THR89G, THR98D, TRP237D, TRP93G, TYR136G, TYR39G, TYR94D, TYR97G, VAL231D, VAL235D, VAL238D
• D-H: ALA107H, ALA112H, ALA126H, ALA149D, ALA55D, ALA56D, ARG155H, ARG78H, ASN100D, ASN127H, ASN150D, ASN73H, ASN77H, ASN84H, ASN95D, ASP102D, ASP116H, ASP130H, ASP194D, ASP35D, ASP75H, CYS113H, CYS191D, CYS220D, CYS42D, CYS58D, CYS76H, GLN105H, GLU115H, GLU65H, GLY129H, GLY142D, GLY173D, GLY193D, GLY196D, GLY197D, GLY216D, GLY226D, GLY43D, GLY59D, GLY82H, GLY83H, HIS40D, HIS57D, HIS79H, ILE99D, LEU128H, LEU143D, LEU33D, LEU67H, LEU72H, LEU81H, LEU85H, LEU97D, LYS175D, LYS177D, LYS90D, MET110H, MET111H, MET180D, MET192D, MET80H, PHE39D, PHE41D, PRO106H, PRO114H, PRO225D, SER104H, SER108H, SER189D, SER190D, SER195D, SER214D, SER217D, SER218D, SER221D, SER223D, SER96D, THR109H, THR125H, THR151D, THR174D, THR219D, THR224D, THR37D, THR98D, TRP141D, TRP157H, TRP172D, TRP215D, TYR146D, TYR171D, TYR228D, TYR94D, VAL124H, VAL213D, VAL227D, VAL74H
• E-F: ALA131E, ALA131F, ALA132E, ALA132F, ALA159E, ALA159F, ALA166E, ALA166F, ALA42E, ALA42F, ARG135E, ARG135F, ARG155E, ARG155F, ARG164E, ARG164F, ARG48E, ARG48F, ARG61E, ARG61F, ARG78F, ASP130E, ASP130F, ASP162E, ASP162F, ASP58E, ASP58F, GLN134E, GLN134F, GLN148E, GLN148F, GLN167E, GLN167F, GLN29E, GLN29F, GLN30E, GLN30F, GLN31E, GLN31F, GLN41E, GLN41F, GLN49E, GLN49F, GLN56E, GLU151E, GLU151F, GLU158E, GLU158F, GLU161E, GLU161F, GLU34E, GLU34F, GLU54E, GLU54F, GLU59E, GLU59F, GLU65E, GLU65F, GLY129E, GLY129F, GLY160E, GLY160F, ILE142E, ILE142F, ILE156E, ILE156F, ILE163E, ILE163F, ILE36E, ILE36F, ILE51E, ILE51F, ILE68E, ILE68F, LEU33E, LEU33F, LEU53E, LEU53F, LEU66E, LEU66F, LEU67E, LEU67F, LYS153E, LYS153F, LYS169E, LYS169F, LYS35F, LYS63E, LYS63F, MET133E, MET133F, MET46E, PHE123E, PHE123F, PHE52E, PHE52F, PHE62E, PHE62F, PRO141E, PRO141F, PRO32E, PRO32F, SER165E, SER165F, SER47E, SER47F, SER60E, SER60F, THR125E, THR125F, TRP157E, TRP157F, TYR136E, TYR136F, TYR145E, TYR145F, TYR154E, TYR154F, TYR39E, VAL143E, VAL143F, VAL144E, VAL144F, VAL146E, VAL146F, VAL150E, VAL150F, VAL152E, VAL152F, VAL168E, VAL168F, VAL50E, VAL50F, VAL64E, VAL64F
• G-H: ALA131G, ALA131H, ALA132G, ALA132H, ALA159G, ALA159H, ALA166G, ALA166H, ALA42G, ALA42H, ARG135G, ARG135H, ARG155G, ARG155H, ARG164G, ARG164H, ARG48G, ARG48H, ARG61G, ARG61H, ASP130G, ASP130H, ASP162G, ASP162H, ASP58G, ASP58H, GLN134G, GLN134H, GLN148G, GLN148H, GLN167G, GLN167H, GLN30G, GLN31G, GLN41G, GLN41H, GLN49G, GLN49H, GLU151G, GLU151H, GLU158G, GLU158H, GLU161G, GLU161H, GLU34G, GLU34H, GLU54G, GLU54H, GLU59G, GLU59H, GLU65G, GLU65H, GLY129G, GLY129H, GLY160G, GLY160H, ILE142G, ILE142H, ILE156G, ILE156H, ILE163G, ILE163H, ILE36G, ILE51G, ILE51H, ILE68H, LEU33G, LEU33H, LEU53G, LEU53H, LEU66G, LEU66H, LEU67G, LEU67H, LYS153G, LYS153H, LYS169G, LYS169H, LYS35G, LYS63G, LYS63H, MET133G, MET133H, MET46G, MET46H, PHE123G, PHE123H, PHE52G, PHE52H, PHE62G, PHE62H, PRO141G, PRO32G, PRO32H, PRO40G, SER165G, SER165H, SER47G, SER47H, SER60G, SER60H, THR125G, THR125H, TRP157G, TRP157H, TYR136G, TYR136H, TYR145G, TYR145H, TYR154G, TYR154H, TYR39H, VAL143G, VAL143H, VAL144G, VAL144H, VAL146H, VAL150G, VAL150H, VAL152G, VAL152H, VAL168G, VAL168H, VAL50G, VAL50H, VAL64G, VAL64H