3FCP

crystal structure of muconate lactonizing enzyme from klebsiella pneumoniae

• Total interactions analyzed: 28
• Total true interactions: 16
• Strongest Interaction:
  • Chains: F-H
  • Int. Res.: 110
  • Norm. En. per Res.: -3.0937
• Hub Node: A(4)

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	-49.5832	-32.4182	-255.163	-337.1643	109	7	9	9824	0	17	15
A-C	-7.8657	-19.4463	-53.2235	-80.5356	51	3	2	2508	0	9	10
A-D	-18.7174	-18.418	-52.8255	-89.9608	51	3	2	2555	0	6	10
A-E	-36.3412	0.0	-251.786	-288.1272	128	14	18	10355	0	3	1
B-D	-37.8881	0.0	-235.476	-273.3641	121	15	18	9712	0	2	1
B-E	-8.5399	-17.8515	-51.9516	-78.3431	49	2	2	2513	0	8	10
B-G	-2.1925	-20.0863	-50.7389	-73.0178	49	2	2	2531	0	9	9
C-E	-43.5184	-29.721	-248.084	-321.3234	107	6	8	9576	0	16	15
C-F	-35.5913	0.0	-236.509	-272.1003	122	14	18	9617	0	2	1
C-H	-15.9599	-20.4056	-55.1653	-91.5307	51	3	2	2629	1	8	9
D-G	-48.891	-31.8393	-247.953	-328.6832	111	8	8	9585	0	16	16
D-H	-15.0361	-18.425	-52.5387	-85.9997	50	2	2	2529	0	9	9
E-F	-8.6858	-19.2222	-52.3962	-80.3042	48	2	2	2477	0	8	9
F-G	-16.771	-17.9655	-50.3927	-85.1291	51	3	2	2551	0	7	10
F-H	-41.3975	-33.2279	-265.686	-340.3115	110	10	9	10032	0	16	16
G-H	-41.5816	0.0	-245.851	-287.4326	126	13	18	10088	0	3	1

Interface residues

• A-B: ALA105A, ALA105B, ALA203A, ALA203B, ALA230A, ALA230B, ALA234A, ALA234B, ALA235B, ALA67A, ALA67B, ALA71A, ALA71B, ALA98A, ALA98B, ARG372A, ARG372B, ASN102A, ASN102B, ASN201A, ASN201B, ASN233A, ASN233B, ASN96A, ASN96B, ASP232A, ASP232B, ASP258A, ASP258B, GLN202A, GLN202B, GLN261A, GLN261B, GLN264A, GLN264B, GLN265A, GLN265B, GLU251A, GLU251B, GLU63A, GLU63B, GLU66A, GLU66B, GLY101A, GLY101B, GLY56A, GLY56B, GLY57A, GLY57B, GLY61A, GLY61B, GLY97A, GLY97B, HIS231A, HIS231B, HIS74A, HIS74B, ILE14A, ILE14B, ILE68A, ILE68B, ILE72A, ILE72B, ILE99A, ILE99B, LEU58A, LEU58B, LEU76A, LEU76B, LEU79A, LEU79B, LYS100A, LYS100B, LYS106A, LYS106B, MET95A, MET95B, PRO65A, PRO65B, SER229A, SER229B, SER34A, SER34B, SER59A, SER59B, SER64A, SER64B, SER69A, SER69B, SER70A, SER70B, THR103A, THR103B, THR255A, THR255B, THR54A, THR54B, THR73A, THR73B, TYR257A, TYR257B, TYR260A, TYR260B, TYR60A, TYR60B, TYR75A, TYR75B, VAL62A, VAL62B
• A-C: ALA206C, ALA207C, ALA210C, ALA217A, ALA234C, ALA235C, ALA246A, ALA263A, ALA270A, ALA293A, ALA294A, ARG181C, ARG214C, ARG238C, ASP192A, ASP205C, ASP222A, ASP232C, GLN241A, GLN242A, GLN242C, GLN292A, GLN323A, GLU244A, GLU244C, GLY209C, GLY220A, GLY266A, GLY269A, GLY295A, GLY297A, HIS231C, ILE243A, ILE243C, ILE247A, ILE296A, LEU176C, LEU223A, LEU239C, LEU298A, LYS211C, PHE267A, SER229C, SER240A, THR208C, THR245A, THR268A, TRP204C, TRP324A, VAL221A, VAL228C
• A-D: ALA206A, ALA207A, ALA210A, ALA217D, ALA234A, ALA235A, ALA246D, ALA263D, ALA270D, ALA293D, ALA294D, ARG214A, ARG238A, ASP205A, ASP222D, ASP232A, GLN241A, GLN241D, GLN242A, GLN242D, GLN292D, GLN323D, GLU244A, GLU244D, GLY209A, GLY220D, GLY266D, GLY269D, GLY295D, GLY297D, HIS231A, ILE243D, ILE247D, ILE296D, LEU176A, LEU223D, LEU239A, LEU298D, LYS211A, PHE267D, SER195D, SER229A, SER240D, THR208A, THR245D, THR268D, TRP204A, TRP324D, VAL221D, VAL228A, VAL237D
• A-E: ALA120A, ALA120E, ALA127A, ALA127E, ALA132A, ALA132E, ALA256A, ALA256E, ALA263A, ALA263E, ALA286A, ALA286E, ALA288A, ALA288E, ALA291A, ALA291E, ALA293A, ALA293E, ALA294A, ALA294E, ALA316A, ALA316E, ALA90A, ALA90E, ALA93A, ALA93E, ARG289A, ARG289E, ARG94A, ARG94E, ASN282A, ASN282E, ASN87A, ASN87E, ASN89A, ASN89E, ASN96E, ASP258A, ASP258E, ASP86A, ASP86E, GLN117A, GLN117E, GLN134A, GLN134E, GLN261A, GLN261E, GLN264A, GLN264E, GLN265A, GLN265E, GLN292A, GLN292E, GLN354A, GLN354E, GLY118E, GLY122A, GLY122E, GLY130A, GLY130E, GLY131A, GLY131E, GLY259A, GLY259E, GLY266A, GLY266E, GLY295A, GLY295E, HIS315A, HIS315E, ILE296A, ILE296E, LEU114A, LEU114E, LEU121A, LEU121E, LEU123A, LEU123E, LEU128A, LEU128E, LEU129A, LEU129E, LEU133A, LEU133E, LEU262A, LEU262E, LEU285A, LEU285E, LEU287A, LEU287E, LEU320A, LEU320E, LEU3A, LEU88A, LEU88E, LEU91A, LEU91E, PHE267A, PHE267E, PRO124A, PRO124E, PRO321A, PRO321E, PRO356E, SER126A, SER126E, SER283A, SER283E, SER318A, SER318E, THR135A, THR135E, THR255A, THR255E, THR319A, THR319E, THR4A, THR4E, THR92A, THR92E, TYR257A, TYR257E, TYR260A, TYR260E, TYR271A, TYR271E, VAL290A, VAL290E
• B-D: ALA120B, ALA120D, ALA127B, ALA127D, ALA132B, ALA132D, ALA256B, ALA256D, ALA263B, ALA263D, ALA286B, ALA286D, ALA288B, ALA288D, ALA291B, ALA291D, ALA293B, ALA293D, ALA294B, ALA294D, ALA316B, ALA316D, ALA90B, ALA90D, ALA93B, ALA93D, ARG289B, ARG289D, ARG94B, ARG94D, ASN282B, ASN282D, ASN87B, ASN87D, ASN89B, ASN89D, ASN96B, ASP258B, ASP258D, ASP86B, ASP86D, GLN117B, GLN117D, GLN134B, GLN134D, GLN261B, GLN261D, GLN264B, GLN264D, GLN265B, GLN265D, GLN292B, GLN292D, GLN354B, GLN354D, GLY122B, GLY122D, GLY130B, GLY130D, GLY131B, GLY131D, GLY259B, GLY259D, GLY266B, GLY266D, GLY295B, GLY295D, HIS315B, HIS315D, ILE296B, ILE296D, LEU114B, LEU114D, LEU121B, LEU121D, LEU123B, LEU123D, LEU128B, LEU128D, LEU129B, LEU129D, LEU133B, LEU133D, LEU262B, LEU262D, LEU285B, LEU285D, LEU287B, LEU287D, LEU320B, LEU320D, LEU88B, LEU88D, LEU91B, LEU91D, PHE267B, PHE267D, PRO321B, PRO321D, SER126B, SER126D, SER283B, SER283D, SER318B, SER318D, THR135B, THR135D, THR255B, THR255D, THR319B, THR319D, THR92B, THR92D, TYR257B, TYR257D, TYR260B, TYR260D, TYR271B, TYR271D, VAL290B, VAL290D
• B-E: ALA206B, ALA207B, ALA210B, ALA217E, ALA234B, ALA235B, ALA246E, ALA263E, ALA270E, ALA293E, ALA294E, ARG214B, ARG238B, ASP205B, ASP222E, ASP232B, GLN241E, GLN242B, GLN242E, GLN292E, GLN323E, GLU244B, GLU244E, GLY209B, GLY220E, GLY266E, GLY269E, GLY295E, GLY297E, HIS231B, ILE243B, ILE243E, ILE247E, ILE296E, LEU176B, LEU223E, LEU239B, LEU298E, LYS211B, PHE267E, SER229B, SER240E, THR208B, THR245E, THR268E, TRP204B, TRP324E, VAL221E, VAL228B
• B-G: ALA206G, ALA207G, ALA210G, ALA217B, ALA234G, ALA235G, ALA246B, ALA263B, ALA270B, ALA293B, ALA294B, ARG214G, ARG238G, ASP205G, ASP222B, ASP232G, GLN241B, GLN242B, GLN242G, GLN292B, GLN323B, GLU244B, GLU244G, GLY209G, GLY220B, GLY266B, GLY269B, GLY295B, GLY297B, HIS231G, ILE243B, ILE243G, ILE247B, ILE296B, LEU176G, LEU223B, LEU239G, LEU298B, LYS211G, PHE267B, SER229G, SER240B, THR208G, THR245B, THR268B, TRP204G, TRP324B, VAL221B, VAL228G
• C-E: ALA105C, ALA105E, ALA203E, ALA230C, ALA230E, ALA234C, ALA234E, ALA235C, ALA67C, ALA67E, ALA71C, ALA71E, ALA98C, ALA98E, ARG238E, ARG372C, ARG372E, ASN102C, ASN102E, ASN201C, ASN201E, ASN233C, ASN233E, ASN96C, ASN96E, ASP232C, ASP232E, ASP258C, ASP258E, GLN202C, GLN202E, GLN261C, GLN261E, GLN264C, GLN264E, GLN265C, GLN265E, GLU251C, GLU251E, GLU63C, GLU63E, GLU66C, GLU66E, GLY101C, GLY101E, GLY56C, GLY56E, GLY57C, GLY57E, GLY61C, GLY61E, GLY97C, GLY97E, HIS231C, HIS231E, HIS74C, HIS74E, ILE14E, ILE55C, ILE68C, ILE68E, ILE72C, ILE72E, ILE99C, ILE99E, LEU58C, LEU58E, LEU76C, LEU76E, LEU79C, LEU79E, LYS100C, LYS100E, LYS106C, LYS106E, MET95C, MET95E, PRO65C, PRO65E, SER229C, SER229E, SER34C, SER34E, SER59C, SER59E, SER64C, SER64E, SER70C, SER70E, THR103C, THR103E, THR255C, THR255E, THR54C, THR54E, THR73C, THR73E, TYR257C, TYR257E, TYR260C, TYR260E, TYR60C, TYR60E, TYR75C, TYR75E, VAL62C, VAL62E
• C-F: ALA120C, ALA120F, ALA127C, ALA127F, ALA132C, ALA132F, ALA256C, ALA256F, ALA263C, ALA263F, ALA286C, ALA286F, ALA288C, ALA288F, ALA291C, ALA291F, ALA293C, ALA293F, ALA294C, ALA294F, ALA316C, ALA316F, ALA90C, ALA90F, ALA93C, ALA93F, ARG289C, ARG289F, ARG94C, ARG94F, ASN282C, ASN282F, ASN87C, ASN87F, ASN89C, ASN89F, ASN96C, ASP258C, ASP258F, ASP86C, ASP86F, GLN117C, GLN117F, GLN134C, GLN134F, GLN261C, GLN261F, GLN264C, GLN264F, GLN265C, GLN265F, GLN292C, GLN292F, GLN354C, GLN354F, GLY122C, GLY122F, GLY130C, GLY130F, GLY131C, GLY131F, GLY259C, GLY259F, GLY266C, GLY266F, GLY295C, GLY295F, HIS315C, HIS315F, ILE296C, ILE296F, LEU114C, LEU114F, LEU121C, LEU121F, LEU123C, LEU123F, LEU128C, LEU128F, LEU129C, LEU129F, LEU133C, LEU133F, LEU262C, LEU262F, LEU285C, LEU285F, LEU287C, LEU287F, LEU320C, LEU320F, LEU88C, LEU88F, LEU91C, LEU91F, PHE267C, PHE267F, PRO321C, PRO321F, SER126C, SER126F, SER283C, SER283F, SER318C, SER318F, THR135C, THR135F, THR255C, THR255F, THR268F, THR319C, THR319F, THR92C, THR92F, TYR257C, TYR257F, TYR260C, TYR260F, TYR271C, TYR271F, VAL290C, VAL290F
• C-H: ALA206H, ALA207H, ALA210H, ALA217C, ALA234H, ALA235H, ALA246C, ALA263C, ALA270C, ALA293C, ALA294C, ARG214H, ARG238C, ARG238H, ASP205H, ASP222C, ASP232H, GLN241C, GLN242C, GLN242H, GLN292C, GLN323C, GLU244C, GLU244H, GLY209H, GLY220C, GLY266C, GLY269C, GLY295C, GLY297C, HIS231H, ILE243C, ILE247C, ILE296C, LEU176H, LEU223C, LEU239C, LEU239H, LEU298C, LYS211H, PHE267C, SER229H, SER240C, THR208H, THR245C, THR268C, TRP204H, TRP324C, VAL221C, VAL228H, VAL237C
• D-G: ALA105D, ALA105G, ALA203G, ALA230D, ALA230G, ALA234D, ALA234G, ALA235D, ALA256D, ALA256G, ALA67D, ALA67G, ALA71D, ALA71G, ALA98D, ALA98G, ARG238D, ARG372D, ARG372G, ASN102D, ASN102G, ASN201D, ASN201G, ASN233D, ASN233G, ASN96D, ASN96G, ASP232D, ASP232G, ASP258D, ASP258G, GLN202D, GLN202G, GLN261D, GLN261G, GLN264D, GLN264G, GLN265D, GLN265G, GLN373G, GLU251D, GLU251G, GLU63D, GLU63G, GLU66D, GLU66G, GLY101D, GLY101G, GLY56D, GLY56G, GLY57D, GLY57G, GLY61D, GLY61G, GLY97D, GLY97G, HIS231D, HIS231G, HIS74D, HIS74G, ILE14D, ILE14G, ILE55G, ILE68D, ILE68G, ILE72D, ILE72G, ILE99D, ILE99G, LEU58D, LEU58G, LEU76D, LEU76G, LEU79G, LYS100D, LYS100G, LYS106D, LYS106G, MET95D, MET95G, PRO65D, PRO65G, SER229D, SER229G, SER34D, SER34G, SER59D, SER59G, SER64D, SER64G, SER69D, SER70D, SER70G, THR103D, THR103G, THR255D, THR255G, THR54D, THR54G, THR73D, THR73G, TYR257D, TYR257G, TYR260D, TYR260G, TYR60D, TYR60G, TYR75D, TYR75G, VAL62D, VAL62G
• D-H: ALA206D, ALA207D, ALA210D, ALA217H, ALA234D, ALA235D, ALA246H, ALA263H, ALA270H, ALA293H, ALA294H, ARG214D, ARG238D, ASP205D, ASP222H, ASP232D, GLN241D, GLN241H, GLN242D, GLN242H, GLN292H, GLN323H, GLU244D, GLU244H, GLY209D, GLY220H, GLY266H, GLY269H, GLY295H, GLY297H, HIS231D, ILE243D, ILE243H, ILE247H, ILE296H, LEU176D, LEU223H, LEU239D, LEU298H, LYS211D, PHE267H, SER229D, SER240H, THR208D, THR245H, THR268H, TRP204D, TRP324H, VAL221H, VAL228D
• E-F: ALA206E, ALA207E, ALA210E, ALA217F, ALA234E, ALA235E, ALA246F, ALA263F, ALA270F, ALA293F, ALA294F, ARG214E, ARG238E, ASP205E, ASP222F, ASP232E, GLN241F, GLN242E, GLN242F, GLN292F, GLN323F, GLU244E, GLU244F, GLY209E, GLY220F, GLY266F, GLY269F, GLY295F, GLY297F, HIS231E, ILE243F, ILE247F, ILE296F, LEU176E, LEU223F, LEU239E, LEU298F, LYS211E, PHE267F, SER229E, SER240F, THR208E, THR245F, THR268F, TRP204E, TRP324F, VAL221F, VAL228E
• F-G: ALA206F, ALA207F, ALA210F, ALA217G, ALA234F, ALA235F, ALA246G, ALA263G, ALA270G, ALA293G, ALA294G, ARG214F, ARG238F, ASP205F, ASP222G, ASP232F, GLN241F, GLN241G, GLN242F, GLN242G, GLN292G, GLN323G, GLU244F, GLU244G, GLY209F, GLY220G, GLY266G, GLY269G, GLY295G, GLY297G, HIS231F, ILE243F, ILE243G, ILE247G, ILE296G, LEU176F, LEU223G, LEU239F, LEU298G, LYS211F, PHE267G, SER229F, SER240G, THR208F, THR245G, THR268G, TRP204F, TRP324G, VAL221G, VAL228F, VAL237G
• F-H: ALA105F, ALA105H, ALA203F, ALA203H, ALA230F, ALA230H, ALA234F, ALA234H, ALA235F, ALA235H, ALA67F, ALA67H, ALA71F, ALA71H, ALA98F, ALA98H, ARG372F, ARG372H, ASN102F, ASN102H, ASN201F, ASN201H, ASN233F, ASN233H, ASN96F, ASN96H, ASP232F, ASP232H, ASP258F, ASP258H, GLN202F, GLN202H, GLN261F, GLN261H, GLN264F, GLN264H, GLN265F, GLN265H, GLN373F, GLU251F, GLU251H, GLU63F, GLU63H, GLU66F, GLU66H, GLY101F, GLY101H, GLY56F, GLY56H, GLY57F, GLY57H, GLY61F, GLY61H, GLY97F, GLY97H, HIS231F, HIS231H, HIS74F, HIS74H, ILE14F, ILE14H, ILE68F, ILE68H, ILE72F, ILE72H, ILE99F, ILE99H, LEU58F, LEU58H, LEU76F, LEU76H, LEU79F, LYS100F, LYS100H, LYS106F, LYS106H, MET95F, MET95H, PRO65F, PRO65H, SER229F, SER229H, SER34F, SER34H, SER59F, SER59H, SER64F, SER64H, SER69F, SER69H, SER70F, SER70H, THR103F, THR103H, THR255F, THR255H, THR54F, THR54H, THR73F, THR73H, TYR257F, TYR257H, TYR260F, TYR260H, TYR60F, TYR60H, TYR75F, TYR75H, VAL62F, VAL62H
• G-H: ALA120G, ALA120H, ALA127G, ALA127H, ALA132G, ALA132H, ALA256G, ALA256H, ALA263G, ALA263H, ALA286G, ALA286H, ALA288H, ALA291G, ALA291H, ALA293G, ALA293H, ALA294G, ALA294H, ALA316G, ALA316H, ALA90G, ALA90H, ALA93G, ALA93H, ARG289G, ARG289H, ARG42G, ARG94G, ARG94H, ASN282G, ASN282H, ASN87G, ASN87H, ASN89G, ASN89H, ASN96H, ASP258G, ASP258H, ASP86G, ASP86H, GLN117G, GLN117H, GLN134G, GLN134H, GLN261G, GLN261H, GLN264G, GLN264H, GLN265G, GLN265H, GLN292G, GLN292H, GLN354G, GLN354H, GLY118G, GLY122G, GLY122H, GLY130G, GLY130H, GLY131G, GLY131H, GLY259G, GLY259H, GLY266G, GLY266H, GLY295G, GLY295H, HIS315G, HIS315H, ILE296G, ILE296H, LEU114G, LEU114H, LEU121G, LEU121H, LEU123G, LEU123H, LEU128G, LEU128H, LEU129G, LEU129H, LEU133G, LEU133H, LEU262G, LEU262H, LEU285G, LEU285H, LEU287G, LEU287H, LEU320G, LEU320H, LEU3H, LEU88G, LEU88H, LEU91G, LEU91H, PHE267G, PHE267H, PRO124G, PRO321G, PRO321H, PRO356G, SER126G, SER126H, SER283G, SER283H, SER318G, SER318H, THR135G, THR135H, THR255G, THR255H, THR319G, THR319H, THR4H, THR92G, THR92H, TYR257G, TYR257H, TYR260G, TYR260H, TYR271G, TYR271H, VAL290G, VAL290H