2EZ0

crystal structure of the s107a/e148q/y445a mutant of ecclc, in complex with a fab fragment

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 191
  • Norm. En. per Res.: -3.1366
• Hub Node: A(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-B	-55.582	-85.6692	-684.039	-825.2902	282	76	34	36565	11	55	59
A-C	-11.8993	-24.9184	-79.8928	-116.7104	49	11	1	3826	2	5	7
A-D	0.0	3.3825	-27.2227	-23.8402	15	2	0	1111	0	1	1
A-E	0.0	0.0	-16.4284	-16.4284	12	0	0	766	0	4	2
A-F	0.0	2.5466	-3.7619	-1.2153	13	5	0	371	0	4	3
B-C	0.0	0.0	-16.135	-16.135	14	0	0	761	0	5	3
B-D	0.0	3.7246	-7.9438	-4.2192	13	3	0	343	0	4	4
B-E	-11.0031	-20.6857	-83.9403	-115.6291	50	8	1	3990	2	5	7
B-F	0.0	3.2312	-32.4018	-29.1706	17	1	0	1173	0	1	1
C-D	-47.5845	-38.0361	-482.442	-568.0625	189	25	11	19680	2	13	12
C-E	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	4	5
E-F	-51.3924	-37.2476	-510.453	-599.093	191	37	10	20024	2	13	13

Interface residues

• A-B: ALA187A, ALA187B, ALA192A, ALA192B, ALA195A, ALA195B, ALA217A, ALA217B, ALA237A, ALA237B, ALA247A, ALA247B, ALA34A, ALA34B, ALA399A, ALA399B, ALA400A, ALA400B, ALA404A, ALA404B, ALA40A, ALA40B, ALA432A, ALA432B, ALA436A, ALA436B, ALA445A, ALA445B, ALA447A, ALA447B, ALA450A, ALA450B, ALA454A, ALA454B, ALA458A, ALA458B, ARG120A, ARG120B, ARG17A, ARG17A5, ARG18A, ARG18B, ARG19A, ARG19B, ARG205A, ARG205B, ARG209A, ARG209B, ARG230A, ARG230B, ARG23A, ARG23B, ARG28A, ARG28B, ARG403A, ARG403B, ARG451A, ARG451B, ASN191A, ASN191B, ASN233A, ASN233B, ASN250A, ASN250B, ASN418A, ASN418B, ASP118A, ASP118B, ASP246A, ASP246B, ASP29A, ASP29B, ASP417A, ASP417B, CB9.86350-36.73658, GLN119A, GLN119B, GLN207A, GLN207B, GLN20A, GLN20B, GLN24A, GLN24B, GLN420A, GLN420B, GLN437A, GLN437B, GLN456A, GLN456B, GLN460A, GLU113A, GLU113B, GLU117A, GLU117B, GLU202A, GLU202B, GLU203A, GLU203B, GLU235A, GLU235B, GLU27A, GLU27B, GLU414A, GLU414B, GLU457A, GLU457B, GLU459A, GLY114A, GLY114B, GLY221A, GLY221B, GLY408A, GLY408B, GLY429A, GLY429B, GLY431A, GLY431B, GLY440A, GLY440B, GLY441A, GLY441B, HIS234A, HIS234B, ILE197A, ILE197B, ILE201A, ILE201B, ILE215A, ILE215B, ILE220A, ILE220B, ILE223A, ILE223B, ILE227A, ILE227B, ILE22A, ILE22B, ILE231A, ILE231B, ILE402A, ILE402B, ILE409A, ILE409B, ILE410A, ILE410B, ILE422A, ILE422B, ILE426A, ILE426B, ILE427A, ILE427B, ILE448A, ILE448B, LEU194A, LEU194B, LEU198A, LEU198B, LEU21A, LEU21B, LEU249A, LEU249B, LEU252A, LEU252B, LEU256A, LEU256B, LEU25A, LEU25B, LEU26A, LEU26B, LEU274A, LEU274B, LEU33A, LEU33B, LEU36A, LEU36B, LEU406A, LEU406B, LEU411A, LEU413A, LEU413B, LEU421A, LEU421B, LEU423A, LEU423B, LEU430A, LEU430B, LEU434A, LEU434B, LEU435A, LEU435B, LEU449A, LEU449B, LEU453A, LEU453B, LYS216A, LYS216B, LYS243A, LYS243B, LYS30A, LYS30B, LYS442A, LYS442B, LYS455A, LYS455B, MET204A, MET204B, MET224A, MET224B, MET228A, MET228B, MET415A, MET415B, MET425A, MET425B, PHE190A, PHE190B, PHE199A, PHE199B, PHE208A, PHE208B, PHE219A, PHE219B, PHE232A, PHE232B, PHE37A, PHE37B, PHE438A, PHE438B, PRO110A, PRO110B, PRO121A, PRO121B, PRO193A, PRO193B, PRO206A, PRO206B, PRO248A, PRO248B, PRO32A, PRO32B, PRO405A, PRO405B, PRO424A, PRO424B, PRO443A, PRO443B, SER214A, SER214B, SER225A, SER225B, SER446A, SER446B, THR211A, THR211B, THR226A, THR226B, THR31A, THR31B, THR407A, THR407B, THR416A, THR416B, THR428A, THR428B, THR433A, THR433B, THR439A, THR439B, THR452A, THR452B, TYR210A, TYR210B, TYR229A, TYR229B, TYR419A, TYR419B, VAL218A, VAL218B, VAL222A, VAL222B, VAL412A, VAL412B
• A-C: ALA247A, ALA325A, ALA386A, ARG31C, ASN250A, ASN327A, ASN52C, ASN59C, ASP246A, GLN381A, GLN420A, GLU377A, GLU385A, GLU50C, GLY102C, GLY104C, GLY242A, GLY326A, GLY49C, HIS383A, ILE51C, LEU244A, LEU249A, LEU252A, LEU384A, LEU99C, LYS243A, MET34C, PHE108C, PRO248A, PRO380A, PRO53C, SER245A, SER35C, SER56C, THR251A, THR57C, TRP106C, TRP253A, TRP33C, TRP47C, TYR100C, TYR101C, TYR103C, TYR105C, TYR107C, TYR382A, VAL376A, VAL54C
• A-D: ASN250A, GLN381A, GLN95D, HIS383A, HIS93D, LEU249A, LYS52D, PHE379A, PRO380A, PRO94D, SER91D, SER92D, TRP90D, TYR31D, TYR382A
• A-E: ARG230A, ASN233A, ASP109E, GLU235A, GLY102E, HIS234A, ILE231A, PHE232A, TYR100E, TYR101E, TYR103E, TYR107E
• A-F: ARG230A, ARG45F, ASN233A, ASP49F, GLU235A, HIS234A, ILE231A, LYS52F, PHE232A, SER55F, THR54F, TYR31F, TYR48F
• B-C: ARG230B, ARG98C, ASN233B, ASP109C, GLU235B, GLY102C, HIS234B, ILE231B, PHE232B, TYR100C, TYR101C, TYR103C, TYR107C, TYR32C
• B-D: ARG230B, ARG45D, ASN233B, ASP49D, GLU235B, HIS234B, ILE231B, LYS52D, PHE232B, SER55D, THR54D, TYR31D, TYR48D
• B-E: ALA247B, ALA325B, ALA386B, ARG31E, ASN250B, ASN327B, ASN52E, ASN59E, ASP246B, GLN381B, GLN420B, GLU377B, GLU385B, GLU50E, GLY102E, GLY104E, GLY242B, GLY326B, GLY387B, HIS383B, ILE51E, LEU244B, LEU249B, LEU252B, LEU384B, LEU99E, LYS243B, MET34E, PHE108E, PHE379B, PRO248B, PRO380B, PRO53E, SER245B, SER35E, SER56E, THR251B, THR57E, TRP106E, TRP253B, TRP33E, TRP47E, TYR100E, TYR101E, TYR103E, TYR105E, TYR107E, TYR382B, VAL376B, VAL54E
• B-F: ASN250B, GLN381B, GLN89F, GLN95F, HIS383B, HIS93F, LEU249B, LEU378B, LYS52F, PHE379B, PRO380B, PRO94F, SER91F, SER92F, TRP90F, TYR31F, TYR382B
• C-D: ALA113C, ALA129D, ALA133C, ALA137C, ALA138C, ALA139C, ALA168C, ALA169C, ALA176C, ALA180C, ALA211D, ALA222C, ALA97C, ARG210D, ARG221C, ARG38C, ARG45D, ARG98C, ASN136D, ASN137D, ASN156D, ASN160D, ASN209D, ASN59C, ASP109C, ASP164D, ASP166D, ASP169D, ASP1D, ASP49D, CYS133D, CYS148C, CYS87D, CYS96C, GLN123D, GLN179C, GLN37D, GLN39C, GLN6D, GLN88D, GLN89D, GLN95D, GLU122D, GLU50C, GLU6C, GLY100D, GLY102C, GLY104C, GLY112C, GLY114C, GLY128D, GLY135C, GLY147C, GLY157D, GLY170C, GLY40D, GLY42C, GLY44C, GLY49C, GLY98D, GLY99D, HIS172C, HIS33D, HIS93D, ILE116D, ILE218C, ILE32D, ILE47D, ILE48C, ILE51C, LEU124D, LEU132C, LEU135D, LEU146C, LEU149C, LEU159D, LEU178C, LEU178D, LEU180D, LEU182C, LEU185C, LEU45C, LEU93C, LEU99C, LYS151C, LYS168D, LYS206D, LYS216C, LYS217C, LYS43C, LYS44D, LYS46C, LYS52D, MET143C, MET174D, MET34C, PHE108C, PHE117D, PHE134D, PHE138D, PHE174C, PHE208D, PHE97D, PRO118D, PRO119D, PRO131C, PRO134C, PRO175C, PRO43D, PRO62C, PRO94D, SER115D, SER120D, SER121D, SER126D, SER128C, SER130D, SER136C, SER161D, SER173D, SER175D, SER176D, SER186C, SER187C, SER188C, SER207D, SER28D, SER30D, SER35C, SER42D, SER51D, SER91D, SER92D, THR113D, THR125D, THR145C, THR163D, THR171D, THR173C, THR177D, THR179D, THR184C, THR190C, THR41D, THR50D, THR54D, THR57C, THR61C, THR84D, THR96D, TRP106C, TRP111C, TRP162C, TRP162D, TRP33C, TRP34D, TRP36C, TRP47C, TRP90D, TYR100C, TYR101C, TYR103C, TYR105C, TYR107C, TYR130C, TYR172D, TYR185D, TYR31D, TYR35D, TYR48D, TYR60C, TYR70D, TYR85D, TYR86D, TYR95C, VAL110C, VAL114D, VAL129C, VAL131D, VAL132D, VAL144C, VAL150C, VAL158D, VAL171C, VAL177C, VAL189C, VAL219C, VAL29D, VAL37C
• C-E: ALA75C, GLY26E
• E-F: ALA113E, ALA129F, ALA133E, ALA137E, ALA138E, ALA139E, ALA168E, ALA169E, ALA176E, ALA180E, ALA211F, ALA222E, ALA97E, ARG210F, ARG221E, ARG38E, ARG45F, ARG98E, ASN136F, ASN137F, ASN160F, ASN209F, ASN59E, ASP109E, ASP164F, ASP166F, ASP169F, ASP1F, ASP49F, CYS133F, CYS148E, CYS87F, CYS96E, GLN123F, GLN179E, GLN36F, GLN37F, GLN39E, GLN6F, GLN88F, GLN89F, GLN95F, GLU122F, GLU50E, GLU6E, GLY100F, GLY102E, GLY104E, GLY112E, GLY114E, GLY128F, GLY135E, GLY147E, GLY157F, GLY170E, GLY40F, GLY42E, GLY44E, GLY49E, GLY98F, GLY99F, HIS172E, HIS33F, HIS93F, ILE116F, ILE218E, ILE32F, ILE47F, ILE48E, ILE51E, LEU124F, LEU132E, LEU135F, LEU146E, LEU149E, LEU159F, LEU178E, LEU178F, LEU180F, LEU182E, LEU185E, LEU45E, LEU4E, LEU93E, LEU99E, LYS151E, LYS168F, LYS206F, LYS216E, LYS217E, LYS43E, LYS44F, LYS46E, LYS52F, MET143E, MET174F, MET34E, PHE108E, PHE117F, PHE134F, PHE138F, PHE174E, PHE208F, PHE97F, PRO118F, PRO119F, PRO131E, PRO134E, PRO175E, PRO43F, PRO62E, PRO94F, SER115F, SER120F, SER121F, SER126F, SER128E, SER130F, SER136E, SER161F, SER173F, SER175F, SER176F, SER186E, SER187E, SER188E, SER207F, SER28F, SER30F, SER35E, SER39F, SER42F, SER51F, SER91F, SER92F, THR113F, THR125F, THR145E, THR163F, THR171F, THR173E, THR177F, THR179F, THR184E, THR190E, THR41F, THR50F, THR54F, THR57E, THR61E, THR84F, THR96F, TRP106E, TRP111E, TRP162E, TRP162F, TRP33E, TRP34F, TRP36E, TRP47E, TRP90F, TYR100E, TYR101E, TYR103E, TYR105E, TYR107E, TYR130E, TYR172F, TYR185F, TYR31F, TYR35F, TYR48F, TYR60E, TYR70F, TYR85F, TYR86F, TYR95E, VAL110E, VAL114F, VAL129E, VAL131F, VAL132F, VAL144E, VAL150E, VAL158F, VAL171E, VAL177E, VAL189E, VAL219E, VAL29F, VAL37E