3E0V

crystal structure of pyruvate kinase from leishmania mexicana in complex with sulphate ions

• Total interactions analyzed: 15
• Total true interactions: 7
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 95
  • Norm. En. per Res.: -3.4727
• 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	-8.9741	-30.9868	-588.117	-628.0779	231	27	31	28398	4	53	40
A-C	-68.3732	0.481	-262.012	-329.9042	95	10	10	10937	1	19	20
A-D	0.0	0.0	-0.0032	-0.0032	2	0	0	2	0	0	2
B-C	0.0	0.0	-0.0067	-0.0067	4	0	0	6	0	0	2
B-D	-66.6199	7.3781	-269.989	-329.2308	97	17	9	11239	0	18	20
C-D	-52.9822	-42.6718	-575.503	-671.157	230	16	29	27866	2	52	40
E-F	-43.6268	-29.3737	-543.411	-616.4115	230	24	28	27182	1	51	41

Interface residues

• A-B: ALA16B, ALA261A, ALA261B, ALA271A, ALA271B, ALA277A, ALA277B, ALA288A, ALA288B, ALA295B, ALA311A, ALA311B, ALA317A, ALA317B, ALA319A, ALA319B, ALA347A, ALA347B, ALA353A, ALA353B, ALA356A, ALA356B, ALA4A, ALA4B, ARG103B, ARG262A, ARG262B, ARG307A, ARG307B, ARG310A, ARG310B, ARG348A, ARG348B, ARG413A, ARG413B, ASN167A, ASN167B, ASN241A, ASN241B, ASN247A, ASN247B, ASN286A, ASN286B, ASN305A, ASN305B, ASN318A, ASN318B, ASN322A, ASN322B, ASN358A, ASN358B, ASN364A, ASN364B, ASN6A, ASN6B, ASP13A, ASP13B, ASP145A, ASP145B, ASP249A, ASP249B, ASP264A, ASP264B, ASP315A, ASP315B, CYS285A, CYS285B, CYS350A, CYS350B, GLN243A, GLN243B, GLN246A, GLN246B, GLN278A, GLN278B, GLN297A, GLN297B, GLN2A, GLN2B, GLN354A, GLN354B, GLN370A, GLN370B, GLU268A, GLU268B, GLU272A, GLU272B, GLU300A, GLU300B, GLU312A, GLU312B, GLU352A, GLU352B, GLY146A, GLY146B, GLY244A, GLY244B, GLY263A, GLY263B, GLY266A, GLY266B, GLY323A, GLY323B, HIS-1A, HIS-1B, HIS169A, HIS169B, HIS242A, HIS242B, HIS5A, HIS5B, ILE11A, ILE11B, ILE147A, ILE147B, ILE149A, ILE149B, ILE248A, ILE248B, ILE252A, ILE252B, ILE269A, ILE269B, ILE280A, ILE280B, ILE282A, ILE282B, ILE349A, ILE349B, ILE366A, ILE366B, LEU148A, LEU148B, LEU265A, LEU265B, LEU281A, LEU281B, LEU299A, LEU299B, LEU351A, LEU351B, LEU357A, LEU357B, LEU369A, LEU369B, LEU3A, LEU3B, LEU7A, LEU7B, LEU9A, LEU9B, LYS273A, LYS273B, LYS279A, LYS279B, LYS284A, LYS284B, LYS367A, LYS367B, LYS368A, LYS368B, LYS411B, MET0A, MET0B, MET298A, MET298B, MET346A, MET346B, PHE12A, PHE12B, PHE321A, PHE321B, PHE362A, PHE362B, PHE363A, PHE363B, PRO14A, PRO14B, PRO270A, PRO270B, PRO306A, PRO306B, PRO308A, PRO308B, SER-2B, SER10A, SER10B, SER168A, SER168B, SER1A, SER1B, SER283A, SER283B, SER301A, SER301B, SER314A, SER314B, SER355A, SER355B, SER365A, SER365B, THR296A, THR296B, THR309A, THR309B, THR8A, THR8B, TYR304A, TYR345A, TYR345B, VAL15A, VAL15B, VAL245A, VAL245B, VAL267A, VAL267B, VAL274A, VAL274B, VAL275A, VAL275B, VAL276A, VAL276B, VAL287A, VAL287B, VAL313A, VAL313B, VAL316A, VAL316B, VAL320A, VAL361A, VAL361B
• A-C: ALA376A, ALA376C, ALA379A, ALA379C, ALA384A, ALA384C, ALA393A, ALA393C, ALA481A, ALA481C, ALA489A, ALA489C, ARG493A, ARG493C, ASN364A, ASN364C, ASN386A, ASN386C, ASN415A, ASN490A, ASN490C, ASP377A, ASP377C, CYS381A, CYS381C, CYS476A, CYS476C, GLN370A, GLN370C, GLN491A, GLN491C, GLU378A, GLU378C, GLU390A, GLU390C, HIS-1A, HIS371A, HIS371C, HIS480A, HIS480C, ILE372A, ILE372C, ILE479A, ILE479C, ILE494A, ILE494C, LEU495A, LEU495C, LEU496A, LEU496C, LYS367A, LYS367C, LYS368A, LYS368C, LYS392A, LYS392C, LYS453A, LYS453C, MET0A, MET374A, MET374C, PHE363A, PHE363C, PRO373A, PRO373C, SER375A, SER375C, SER382A, SER382C, SER383A, SER383C, SER387A, SER387C, THR391A, THR391C, THR492A, THR492C, TYR360A, TYR360C, TYR389A, TYR389C, TYR412A, TYR412C, TYR475A, TYR475C, VAL380A, VAL380C, VAL385A, VAL385C, VAL388A, VAL388C, VAL477A, VAL477C, VAL478A, VAL478C
• A-D: HIS-1A, SER-2D
• B-C: HIS-1C, LYS368B, LYS368C, SER-2B
• B-D: ALA376B, ALA376D, ALA379B, ALA379D, ALA384B, ALA384D, ALA393B, ALA393D, ALA481B, ALA489B, ALA489D, ARG493B, ARG493D, ASN364B, ASN364D, ASN386B, ASN386D, ASN415B, ASN490B, ASN490D, ASP377B, ASP377D, CYS381B, CYS381D, CYS476B, CYS476D, GLN370B, GLN370D, GLN491B, GLN491D, GLU378B, GLU378D, GLU390B, GLU390D, GLU454D, GLU498D, GLY487B, HIS371B, HIS371D, HIS480B, HIS480D, ILE372B, ILE372D, ILE479B, ILE479D, ILE494B, ILE494D, LEU495B, LEU495D, LEU496B, LEU496D, LYS367B, LYS367D, LYS368B, LYS368D, LYS392B, LYS392D, LYS453B, LYS453D, MET374B, MET374D, PHE363B, PHE363D, PRO373B, PRO373D, SER-2B, SER375B, SER375D, SER382B, SER382D, SER383B, SER383D, SER387B, SER387D, THR391B, THR391D, THR492B, THR492D, TYR360B, TYR360D, TYR389B, TYR389D, TYR412B, TYR412D, TYR475B, TYR475D, TYR488B, VAL380B, VAL380D, VAL385B, VAL385D, VAL388B, VAL388D, VAL477B, VAL477D, VAL478B, VAL478D
• C-D: ALA261C, ALA261D, ALA271C, ALA271D, ALA277C, ALA277D, ALA288C, ALA288D, ALA295C, ALA311C, ALA311D, ALA317C, ALA317D, ALA319C, ALA319D, ALA347C, ALA353C, ALA353D, ALA356C, ALA356D, ALA4C, ALA4D, ARG103C, ARG262C, ARG262D, ARG307C, ARG307D, ARG310C, ARG310D, ARG348C, ARG348D, ARG413C, ARG413D, ASN167C, ASN167D, ASN241C, ASN241D, ASN247C, ASN247D, ASN286C, ASN286D, ASN305C, ASN305D, ASN318C, ASN318D, ASN322C, ASN322D, ASN358C, ASN358D, ASN364C, ASN364D, ASN6C, ASN6D, ASP13C, ASP13D, ASP145C, ASP145D, ASP249C, ASP249D, ASP264C, ASP264D, ASP315C, ASP315D, CYS285C, CYS285D, CYS350C, CYS350D, GLN243C, GLN243D, GLN246C, GLN246D, GLN278C, GLN278D, GLN297C, GLN297D, GLN2C, GLN2D, GLN354C, GLN354D, GLN370C, GLN370D, GLU268C, GLU268D, GLU272C, GLU272D, GLU300C, GLU300D, GLU312C, GLU312D, GLU352C, GLU352D, GLY146C, GLY146D, GLY244C, GLY244D, GLY263C, GLY263D, GLY266C, GLY266D, GLY323C, GLY323D, HIS-1C, HIS-1D, HIS169C, HIS169D, HIS242C, HIS242D, HIS5C, HIS5D, ILE11C, ILE11D, ILE147C, ILE147D, ILE149C, ILE149D, ILE248C, ILE248D, ILE252C, ILE252D, ILE269C, ILE269D, ILE280C, ILE280D, ILE282C, ILE282D, ILE349C, ILE349D, ILE366C, ILE366D, LEU148C, LEU148D, LEU265C, LEU265D, LEU281C, LEU281D, LEU299C, LEU299D, LEU351C, LEU351D, LEU357C, LEU357D, LEU369C, LEU369D, LEU3C, LEU3D, LEU7C, LEU7D, LEU9C, LEU9D, LYS273C, LYS273D, LYS279C, LYS279D, LYS284C, LYS284D, LYS367C, LYS367D, LYS368C, LYS368D, LYS411C, MET0C, MET0D, MET298C, MET298D, MET346D, PHE12C, PHE12D, PHE321C, PHE321D, PHE362C, PHE362D, PHE363C, PHE363D, PRO14C, PRO14D, PRO270C, PRO270D, PRO306C, PRO306D, PRO308C, PRO308D, SER-2D, SER10C, SER10D, SER168C, SER168D, SER1C, SER1D, SER283C, SER283D, SER301C, SER301D, SER314C, SER314D, SER355C, SER355D, SER365C, SER365D, THR166C, THR166D, THR296C, THR296D, THR309C, THR309D, THR8C, THR8D, TYR304C, TYR345C, TYR345D, VAL15C, VAL15D, VAL245C, VAL245D, VAL267C, VAL267D, VAL274C, VAL274D, VAL275C, VAL275D, VAL276C, VAL276D, VAL287C, VAL287D, VAL313C, VAL313D, VAL316C, VAL316D, VAL320C, VAL361C, VAL361D
• E-F: ALA261E, ALA261F, ALA271E, ALA271F, ALA277E, ALA277F, ALA288E, ALA288F, ALA311E, ALA311F, ALA317E, ALA317F, ALA319E, ALA319F, ALA347E, ALA347F, ALA353E, ALA353F, ALA356E, ALA356F, ALA4E, ALA4F, ARG262E, ARG262F, ARG307E, ARG307F, ARG310E, ARG310F, ARG348E, ARG348F, ARG413F, ASN167E, ASN167F, ASN241E, ASN241F, ASN247E, ASN247F, ASN286E, ASN286F, ASN305E, ASN305F, ASN318E, ASN318F, ASN322E, ASN322F, ASN358E, ASN358F, ASN364E, ASN364F, ASN6E, ASN6F, ASP13E, ASP13F, ASP145E, ASP145F, ASP249E, ASP249F, ASP264E, ASP264F, ASP315E, ASP315F, CYS285E, CYS285F, CYS350E, CYS350F, GLN243E, GLN243F, GLN246E, GLN246F, GLN278E, GLN278F, GLN297E, GLN297F, GLN2E, GLN2F, GLN354E, GLN354F, GLN370E, GLN370F, GLU268E, GLU268F, GLU272E, GLU272F, GLU300E, GLU300F, GLU312E, GLU312F, GLU352E, GLU352F, GLY-3F, GLY146E, GLY146F, GLY244E, GLY244F, GLY263E, GLY263F, GLY266E, GLY266F, GLY323E, GLY323F, HIS-1E, HIS-1F, HIS169E, HIS169F, HIS242E, HIS242F, HIS371E, HIS5E, HIS5F, ILE11E, ILE11F, ILE147E, ILE147F, ILE149E, ILE149F, ILE239F, ILE248E, ILE248F, ILE252E, ILE252F, ILE269E, ILE269F, ILE280E, ILE280F, ILE282E, ILE282F, ILE349E, ILE349F, ILE366E, ILE366F, ILE372E, LEU148E, LEU148F, LEU265E, LEU265F, LEU281E, LEU281F, LEU299E, LEU299F, LEU351E, LEU351F, LEU357E, LEU357F, LEU369E, LEU369F, LEU3E, LEU3F, LEU7E, LEU7F, LEU9E, LEU9F, LYS273E, LYS273F, LYS279E, LYS279F, LYS284E, LYS284F, LYS367E, LYS367F, LYS368E, LYS368F, MET0E, MET0F, MET298E, MET298F, MET346F, PHE12E, PHE12F, PHE321E, PHE321F, PHE362E, PHE362F, PHE363E, PHE363F, PRO14E, PRO14F, PRO270E, PRO270F, PRO306E, PRO306F, PRO308E, PRO308F, SER-2E, SER-2F, SER10E, SER10F, SER168E, SER168F, SER1E, SER1F, SER283E, SER283F, SER301E, SER301F, SER314E, SER314F, SER355E, SER355F, SER365E, SER365F, THR296E, THR296F, THR309E, THR309F, THR8E, THR8F, TYR304E, TYR345E, TYR345F, VAL15E, VAL15F, VAL245E, VAL245F, VAL267E, VAL267F, VAL274E, VAL274F, VAL275E, VAL275F, VAL276E, VAL276F, VAL287E, VAL287F, VAL313E, VAL313F, VAL316E, VAL316F, VAL320E, VAL361E, VAL361F