2PPY

crystal structure of enoyl-coa hydrates (gk_1992) from geobacillus kaustophilus hta426

• Total interactions analyzed: 15
• Total true interactions: 15
• Strongest Interaction:
  • Chains: D-F
  • Int. Res.: 162
  • Norm. En. per Res.: -3.8939
• 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	-21.2713	-36.0202	-180.863	-238.1545	97	4	0	7523	10	33	43
A-C	-74.6145	-48.9144	-478.168	-601.6969	158	18	27	21126	3	29	30
A-D	0.0	0.0	-16.4747	-16.4747	10	0	0	590	0	0	0
A-E	-68.3278	-47.63	-504.721	-620.6788	163	15	28	21832	4	32	31
A-F	-6.4063	28.4593	-170.347	-148.294	71	1	2	6996	0	22	23
B-C	0.0	0.0	-15.3954	-15.3954	10	0	0	574	0	0	0
B-D	-47.0755	-42.4196	-508.605	-598.1001	162	20	27	21803	5	32	31
B-E	0.0	27.3247	-173.358	-146.0333	72	1	2	7131	0	22	23
B-F	-55.7144	-49.2991	-493.857	-598.8706	162	23	26	21755	4	32	32
C-D	0.0	27.7047	-174.875	-147.1704	73	0	2	7146	0	22	24
C-E	-67.7014	-44.7741	-486.59	-599.0655	162	11	26	21432	4	31	31
C-F	-18.3294	-41.8623	-190.079	-250.2707	97	2	0	7744	10	34	41
D-E	-34.5092	-37.8607	-193.809	-266.1789	98	13	0	7943	10	32	41
D-F	-70.7145	-50.5688	-509.536	-630.8193	162	15	27	22037	4	31	31
E-F	0.0	0.0	-15.9063	-15.9063	10	0	0	581	0	0	0

Interface residues

• A-B: ALA78A, ALA78B, ALA98A, ALA98B, ARG48A, ARG48B, ARG81A, ARG81B, ARG99A, ARG99B, ASN214B, ASN221A, ASN221B, ASN41A, ASN41B, ASN91A, ASN91B, ASP45A, ASP45B, ASP46A, ASP46B, ASP50A, ASP50B, ASP52A, ASP52B, ASP79A, ASP79B, ASP95A, ASP95B, CYS87A, CYS87B, CYS90A, CYS90B, GLN102A, GLN102B, GLN85A, GLN85B, GLU92A, GLU92B, GLY264A, GLY264B, ILE265A, ILE265B, ILE44A, ILE44B, ILE47A, ILE47B, ILE53A, ILE53B, ILE97A, ILE97B, LEU217A, LEU217B, LEU240A, LEU240B, LEU34A, LEU34B, LEU88A, LEU88B, LYS263A, LYS263B, LYS38A, LYS38B, LYS54A, LYS54B, LYS83A, LYS83B, LYS96A, LYS96B, PHE49A, PHE49B, PHE74A, PHE74B, PHE82A, PHE82B, PHE86A, PHE86B, PHE89A, PHE89B, PRO101A, PRO101B, PRO51A, PRO51B, PRO80A, PRO80B, SER100A, SER100B, SER213A, SER213B, THR209A, THR209B, THR84A, THR84B, THR93A, THR93B, TYR210A, TYR210B
• A-C: ALA122A, ALA122C, ALA146C, ALA155A, ALA155C, ALA163C, ALA178A, ALA201A, ALA208A, ALA211A, ALA218A, ALA230A, ALA247A, ALA253A, ALA68C, ALA70C, ALA78C, ALA98A, ALA98C, ARG126A, ARG153A, ARG153C, ARG156A, ARG156C, ARG162A, ARG162C, ARG186A, ARG232A, ARG243A, ARG76C, ARG81C, ARG99C, ASN167C, ASN185A, ASN214A, ASN221A, ASN221C, ASN228A, ASN239A, ASN73C, ASN91C, ASP124A, ASP165C, ASP246A, ASP71C, ASP79C, ASP95C, CYS123A, CYS87C, CYS90C, GLN102A, GLN152A, GLN152C, GLN238A, GLN85C, GLU118C, GLU139C, GLU171C, GLU180A, GLU224A, GLU224C, GLU234A, GLU236A, GLU245A, GLU249A, GLU256A, GLU92C, GLY143C, GLY147C, GLY149C, GLY150C, GLY159A, GLY159C, GLY170C, GLY182A, GLY222A, GLY235A, GLY250A, ILE105A, ILE158A, ILE158C, ILE168C, ILE181A, ILE215A, ILE219A, ILE231A, ILE72C, LEU121A, LEU121C, LEU125A, LEU137C, LEU142C, LEU145C, LEU154A, LEU154C, LEU157A, LEU164C, LEU179A, LEU183A, LEU204A, LEU217A, LEU227A, LEU227C, LEU237A, LEU240A, LEU241A, LEU251A, LEU255A, LEU75C, LEU88C, LEU94C, LYS203A, LYS216A, LYS223A, LYS223C, LYS248A, LYS83C, LYS96C, PHE127A, PHE242A, PHE254A, PHE74C, PHE82C, PHE86C, PHE89C, PRO138C, PRO226A, PRO226C, PRO260A, PRO80C, SER141C, SER161C, SER207A, SER213A, SER244A, SER252A, SER29C, SER77C, THR148C, THR151C, THR169C, THR209A, THR84C, THR93C, TRP262A, TYR104A, TYR160A, TYR160C, TYR200A, TYR210A, TYR233A, VAL103A, VAL140C, VAL144C, VAL184A, VAL212A, VAL229A, VAL55A
• A-D: ARG232A, ARG232D, ASN228A, ASN228D, LEU227A, LEU227D, PRO226A, PRO226D, VAL229A, VAL229D
• A-E: ALA122A, ALA122E, ALA146A, ALA155A, ALA155E, ALA163A, ALA178E, ALA201E, ALA208E, ALA211E, ALA218E, ALA230E, ALA247E, ALA253E, ALA68A, ALA70A, ALA78A, ALA98A, ALA98E, ARG126E, ARG153A, ARG153E, ARG156A, ARG156E, ARG162A, ARG162E, ARG186E, ARG232E, ARG243E, ARG258E, ARG76A, ARG81A, ARG99A, ASN167A, ASN185E, ASN214E, ASN221A, ASN221E, ASN228E, ASN239E, ASN73A, ASN91A, ASP124E, ASP165A, ASP246E, ASP71A, ASP79A, ASP95A, CYS123E, CYS87A, CYS90A, GLN102E, GLN152A, GLN152E, GLN238E, GLN259E, GLN85A, GLU118A, GLU139A, GLU171A, GLU177E, GLU180E, GLU224A, GLU224E, GLU234E, GLU236E, GLU245E, GLU249E, GLU256E, GLU92A, GLY143A, GLY147A, GLY149A, GLY150A, GLY159A, GLY159E, GLY170A, GLY182E, GLY222E, GLY235E, GLY250E, ILE105E, ILE158A, ILE158E, ILE168A, ILE173A, ILE181E, ILE215E, ILE219E, ILE231E, ILE72A, LEU121A, LEU121E, LEU125E, LEU137A, LEU142A, LEU145A, LEU154A, LEU154E, LEU157E, LEU164A, LEU179E, LEU183E, LEU204E, LEU217E, LEU227A, LEU227E, LEU237E, LEU240E, LEU241E, LEU251E, LEU255E, LEU75A, LEU88A, LEU94A, LYS203E, LYS216E, LYS223A, LYS223E, LYS248E, LYS83A, LYS96A, PHE127E, PHE242E, PHE254E, PHE74A, PHE82A, PHE86A, PHE89A, PRO138A, PRO226A, PRO226E, PRO260E, PRO80A, SER141A, SER161A, SER207E, SER213E, SER244E, SER252E, SER29A, SER31A, SER77A, THR148A, THR151A, THR169A, THR209E, THR84A, THR93A, TRP262E, TYR104E, TYR160A, TYR160E, TYR200E, TYR210E, TYR233E, VAL103E, VAL140A, VAL144A, VAL184E, VAL212E, VAL229E, VAL55E
• A-F: ALA218A, ALA218F, ALA230A, ALA230F, ALA98A, ALA98F, ARG232A, ARG232F, ARG243A, ARG243F, ARG48A, ARG48F, ARG99A, ARG99F, ASN214A, ASN214F, ASN221A, ASN221F, ASN228A, ASN228F, ASN239A, ASN239F, ASP95A, ASP95F, GLN238A, GLN238F, GLU224A, GLU224F, GLU234A, GLU234F, GLU236A, GLU236F, GLU245A, GLU245F, GLU92F, GLY222A, GLY222F, GLY235A, GLY235F, GLY264F, ILE231A, ILE231F, ILE265A, ILE265F, LEU217A, LEU217F, LEU237A, LEU237F, LEU240A, LEU240F, LEU241A, LEU241F, LYS223A, LYS223F, LYS96A, LYS96F, PHE242A, PHE242F, PRO101A, PRO226A, PRO226F, SER100A, SER100F, SER244A, SER244F, TYR210A, TYR210F, TYR233A, TYR233F, VAL229A, VAL229F
• B-C: ARG232B, ARG232C, ASN228B, ASN228C, LEU227B, LEU227C, PRO226B, PRO226C, VAL229B, VAL229C
• B-D: ALA122B, ALA122D, ALA146D, ALA155B, ALA155D, ALA163D, ALA178B, ALA201B, ALA208B, ALA211B, ALA218B, ALA230B, ALA247B, ALA253B, ALA68D, ALA70D, ALA78D, ALA98B, ALA98D, ARG126B, ARG153B, ARG153D, ARG156B, ARG156D, ARG162B, ARG162D, ARG186B, ARG232B, ARG243B, ARG258B, ARG76D, ARG81D, ARG99D, ASN167D, ASN185B, ASN214B, ASN221B, ASN221D, ASN228B, ASN239B, ASN73D, ASN91D, ASP124B, ASP165D, ASP246B, ASP71D, ASP79D, ASP95D, CYS123B, CYS87D, CYS90D, GLN102B, GLN152B, GLN152D, GLN238B, GLN85D, GLU118D, GLU139D, GLU171D, GLU180B, GLU224B, GLU224D, GLU234B, GLU236B, GLU245B, GLU249B, GLU256B, GLU92D, GLY143D, GLY147D, GLY149D, GLY150D, GLY159B, GLY159D, GLY170D, GLY182B, GLY222B, GLY235B, GLY250B, ILE105B, ILE158B, ILE158D, ILE168D, ILE173D, ILE181B, ILE215B, ILE219B, ILE231B, ILE72D, LEU121B, LEU121D, LEU125B, LEU137D, LEU142D, LEU145D, LEU154B, LEU154D, LEU157B, LEU164D, LEU179B, LEU183B, LEU204B, LEU217B, LEU227B, LEU227D, LEU237B, LEU240B, LEU241B, LEU251B, LEU255B, LEU75D, LEU88D, LEU94D, LYS203B, LYS216B, LYS223B, LYS223D, LYS248B, LYS257B, LYS83D, LYS96D, PHE127B, PHE242B, PHE254B, PHE74D, PHE82D, PHE86D, PHE89D, PRO138D, PRO226B, PRO226D, PRO260B, PRO80D, SER141D, SER161D, SER207B, SER213B, SER244B, SER252B, SER29D, SER31D, SER77D, THR148D, THR151D, THR169D, THR209B, THR84D, THR93D, TRP262B, TYR104B, TYR160B, TYR160D, TYR200B, TYR210B, TYR233B, VAL103B, VAL140D, VAL144D, VAL184B, VAL212B, VAL229B, VAL55B
• B-E: ALA218B, ALA218E, ALA230B, ALA230E, ALA98B, ALA98E, ARG232B, ARG232E, ARG243B, ARG243E, ARG48B, ARG48E, ARG99B, ARG99E, ASN214B, ASN214E, ASN221B, ASN221E, ASN228B, ASN228E, ASN239B, ASN239E, ASP95B, ASP95E, GLN238B, GLN238E, GLU224B, GLU224E, GLU234B, GLU234E, GLU236B, GLU236E, GLU245B, GLU245E, GLU92B, GLU92E, GLY222B, GLY222E, GLY235B, GLY235E, ILE231B, ILE231E, ILE265B, ILE265E, LEU217B, LEU217E, LEU237B, LEU237E, LEU240B, LEU240E, LEU241B, LEU241E, LYS223B, LYS223E, LYS96B, LYS96E, PHE242B, PHE242E, PRO101B, PRO101E, PRO226B, PRO226E, SER100B, SER100E, SER244B, SER244E, TYR210B, TYR210E, TYR233B, TYR233E, VAL229B, VAL229E
• B-F: ALA122B, ALA122F, ALA146B, ALA155B, ALA155F, ALA163B, ALA178F, ALA201F, ALA208F, ALA211F, ALA218F, ALA230F, ALA247F, ALA253F, ALA68B, ALA70B, ALA78B, ALA98B, ALA98F, ARG126F, ARG153B, ARG153F, ARG156B, ARG156F, ARG162B, ARG162F, ARG186F, ARG232F, ARG243F, ARG258F, ARG76B, ARG81B, ARG99B, ASN167B, ASN185F, ASN214F, ASN221B, ASN221F, ASN228F, ASN239F, ASN73B, ASN91B, ASP124F, ASP165B, ASP246F, ASP71B, ASP79B, ASP95B, CYS123F, CYS87B, CYS90B, GLN102F, GLN152B, GLN152F, GLN238F, GLN85B, GLU118B, GLU139B, GLU171B, GLU180B, GLU180F, GLU224B, GLU224F, GLU234F, GLU236F, GLU245F, GLU249F, GLU256F, GLU92B, GLY143B, GLY147B, GLY149B, GLY150B, GLY159B, GLY159F, GLY170B, GLY182F, GLY222F, GLY235F, GLY250F, ILE105F, ILE158B, ILE158F, ILE168B, ILE173B, ILE181F, ILE215F, ILE219F, ILE231F, ILE72B, LEU121B, LEU121F, LEU125F, LEU137B, LEU142B, LEU145B, LEU154B, LEU154F, LEU157F, LEU164B, LEU179F, LEU183F, LEU204F, LEU217F, LEU227B, LEU227F, LEU237F, LEU240F, LEU241F, LEU251F, LEU255F, LEU75B, LEU88B, LEU94B, LYS203F, LYS216F, LYS223B, LYS223F, LYS248F, LYS83B, LYS96B, PHE127F, PHE242F, PHE254F, PHE74B, PHE82B, PHE86B, PHE89B, PRO138B, PRO226B, PRO226F, PRO260F, PRO80B, SER141B, SER161B, SER207F, SER213F, SER244F, SER252F, SER29B, SER31B, SER77B, THR148B, THR151B, THR169B, THR209F, THR84B, THR93B, TRP262F, TYR104F, TYR160B, TYR160F, TYR200F, TYR210F, TYR233F, VAL103F, VAL140B, VAL144B, VAL184F, VAL212F, VAL229F, VAL55F
• C-D: ALA218C, ALA218D, ALA230C, ALA230D, ALA98C, ALA98D, ARG232C, ARG232D, ARG243C, ARG243D, ARG48C, ARG48D, ARG99C, ARG99D, ASN214C, ASN214D, ASN221C, ASN221D, ASN228C, ASN228D, ASN239C, ASN239D, ASP95C, ASP95D, GLN238C, GLN238D, GLU224C, GLU224D, GLU234C, GLU234D, GLU236C, GLU236D, GLU245C, GLU245D, GLU92C, GLU92D, GLY222C, GLY222D, GLY235C, GLY235D, GLY264D, ILE231C, ILE231D, ILE265C, ILE265D, LEU217C, LEU217D, LEU237C, LEU237D, LEU240C, LEU240D, LEU241C, LEU241D, LYS223C, LYS223D, LYS96C, LYS96D, PHE242C, PHE242D, PRO101C, PRO101D, PRO226C, PRO226D, SER100C, SER100D, SER244C, SER244D, TYR210C, TYR210D, TYR233C, TYR233D, VAL229C, VAL229D
• C-E: ALA120C, ALA122C, ALA122E, ALA146E, ALA155C, ALA155E, ALA163E, ALA178C, ALA201C, ALA208C, ALA211C, ALA218C, ALA230C, ALA247C, ALA253C, ALA68E, ALA70E, ALA78E, ALA98C, ALA98E, ARG126C, ARG153C, ARG153E, ARG156C, ARG156E, ARG162C, ARG162E, ARG186C, ARG232C, ARG243C, ARG258C, ARG76E, ARG81E, ARG99E, ASN167E, ASN185C, ASN214C, ASN221C, ASN221E, ASN228C, ASN239C, ASN73E, ASN91E, ASP124C, ASP165E, ASP246C, ASP71E, ASP79E, ASP95E, CYS123C, CYS87E, CYS90E, GLN102C, GLN152C, GLN152E, GLN238C, GLN85E, GLU118E, GLU139E, GLU171E, GLU180C, GLU180E, GLU224C, GLU224E, GLU234C, GLU236C, GLU245C, GLU249C, GLU256C, GLU92E, GLY143E, GLY147E, GLY149E, GLY150E, GLY159C, GLY159E, GLY170E, GLY182C, GLY222C, GLY235C, GLY250C, ILE105C, ILE158C, ILE158E, ILE168E, ILE173E, ILE181C, ILE215C, ILE219C, ILE231C, ILE72E, LEU121C, LEU121E, LEU125C, LEU137E, LEU142E, LEU145E, LEU154C, LEU154E, LEU157C, LEU164E, LEU179C, LEU183C, LEU204C, LEU217C, LEU227C, LEU227E, LEU237C, LEU240C, LEU241C, LEU251C, LEU255C, LEU75E, LEU88E, LEU94E, LYS203C, LYS216C, LYS223C, LYS223E, LYS248C, LYS83E, LYS96E, PHE127C, PHE242C, PHE254C, PHE74E, PHE82E, PHE86E, PHE89E, PRO138E, PRO226C, PRO226E, PRO260C, PRO80E, SER141E, SER161E, SER207C, SER213C, SER244C, SER252C, SER31E, SER77E, THR148E, THR151E, THR169E, THR209C, THR84E, THR93E, TRP262C, TYR104C, TYR160C, TYR160E, TYR200C, TYR210C, TYR233C, VAL103C, VAL140E, VAL144E, VAL184C, VAL212C, VAL229C, VAL55C
• C-F: ALA42C, ALA78F, ALA98C, ALA98F, ARG48C, ARG48F, ARG81C, ARG81F, ARG99C, ARG99F, ASN214C, ASN221C, ASN221F, ASN41C, ASN41F, ASN91C, ASN91F, ASP45C, ASP45F, ASP46C, ASP46F, ASP50C, ASP50F, ASP52C, ASP52F, ASP79C, ASP79F, ASP95C, ASP95F, CYS87C, CYS87F, CYS90C, CYS90F, GLN102C, GLN102F, GLN85C, GLN85F, GLU92C, GLU92F, GLY264C, GLY264F, ILE265C, ILE265F, ILE44C, ILE44F, ILE47C, ILE47F, ILE53C, ILE53F, ILE97C, ILE97F, LEU217C, LEU217F, LEU240C, LEU240F, LEU34C, LEU34F, LEU88C, LEU88F, LYS263C, LYS263F, LYS38C, LYS38F, LYS54C, LYS54F, LYS83C, LYS83F, LYS96C, LYS96F, PHE49C, PHE49F, PHE74C, PHE74F, PHE82C, PHE82F, PHE86C, PHE86F, PHE89C, PHE89F, PRO101C, PRO101F, PRO51C, PRO51F, PRO80C, PRO80F, SER100C, SER100F, SER213C, SER213F, THR209C, THR209F, THR84C, THR84F, THR93C, THR93F, TYR210C, TYR210F
• D-E: ALA42D, ALA78D, ALA98D, ALA98E, ARG48D, ARG48E, ARG81D, ARG81E, ARG99D, ARG99E, ASN221D, ASN221E, ASN41D, ASN41E, ASN91D, ASN91E, ASP246D, ASP246E, ASP45D, ASP45E, ASP46D, ASP46E, ASP50D, ASP50E, ASP52D, ASP52E, ASP79D, ASP79E, ASP95D, ASP95E, CYS87D, CYS87E, CYS90D, CYS90E, GLN102D, GLN102E, GLN85D, GLN85E, GLU92D, GLU92E, GLY264D, GLY264E, ILE265D, ILE265E, ILE44D, ILE44E, ILE47D, ILE47E, ILE53D, ILE53E, ILE97D, ILE97E, LEU217D, LEU217E, LEU240D, LEU240E, LEU34D, LEU34E, LEU88D, LEU88E, LYS263D, LYS263E, LYS38D, LYS38E, LYS54D, LYS54E, LYS83D, LYS83E, LYS96D, LYS96E, PHE49D, PHE49E, PHE74D, PHE74E, PHE82D, PHE82E, PHE86D, PHE86E, PHE89D, PHE89E, PRO101D, PRO101E, PRO51D, PRO51E, PRO80D, PRO80E, SER100D, SER100E, SER213D, SER213E, THR209D, THR209E, THR84D, THR84E, THR93D, THR93E, TYR210D, TYR210E
• D-F: ALA120D, ALA122D, ALA122F, ALA146F, ALA155D, ALA155F, ALA163F, ALA178D, ALA201D, ALA208D, ALA211D, ALA218D, ALA230D, ALA247D, ALA253D, ALA68F, ALA70F, ALA78F, ALA98D, ALA98F, ARG126D, ARG153D, ARG153F, ARG156D, ARG156F, ARG162D, ARG162F, ARG186D, ARG232D, ARG243D, ARG258D, ARG76F, ARG81F, ARG99F, ASN167F, ASN185D, ASN214D, ASN221D, ASN221F, ASN228D, ASN239D, ASN73F, ASN91F, ASP124D, ASP165F, ASP246D, ASP71F, ASP79F, ASP95F, CYS123D, CYS87F, CYS90F, GLN102D, GLN152D, GLN152F, GLN238D, GLN85F, GLU118F, GLU139F, GLU171F, GLU180D, GLU180F, GLU224D, GLU224F, GLU234D, GLU236D, GLU245D, GLU249D, GLU256D, GLU92F, GLY143F, GLY147F, GLY149F, GLY150F, GLY159D, GLY159F, GLY170F, GLY182D, GLY222D, GLY235D, GLY250D, ILE105D, ILE158D, ILE158F, ILE168F, ILE181D, ILE215D, ILE219D, ILE231D, ILE72F, LEU121D, LEU121F, LEU125D, LEU137F, LEU142F, LEU145F, LEU154D, LEU154F, LEU157D, LEU164F, LEU179D, LEU183D, LEU204D, LEU217D, LEU227D, LEU227F, LEU237D, LEU240D, LEU241D, LEU251D, LEU255D, LEU75F, LEU88F, LEU94F, LYS203D, LYS216D, LYS223D, LYS223F, LYS248D, LYS257D, LYS83F, LYS96F, PHE127D, PHE242D, PHE254D, PHE74F, PHE82F, PHE86F, PHE89F, PRO138F, PRO226D, PRO226F, PRO260D, PRO80F, SER141F, SER161F, SER207D, SER213D, SER244D, SER252D, SER31F, SER77F, THR148F, THR151F, THR169F, THR209D, THR84F, THR93F, TRP262D, TYR104D, TYR160D, TYR160F, TYR200D, TYR210D, TYR233D, VAL103D, VAL140F, VAL144F, VAL184D, VAL212D, VAL229D, VAL55D
• E-F: ARG232E, ARG232F, ASN228E, ASN228F, LEU227E, LEU227F, PRO226E, PRO226F, VAL229E, VAL229F