3QV7

crystal structure of leishmania mexicana pyruvate kinase(lmpyk)in complex with ponceau s and acid blue 25.

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 90
  • Norm. En. per Res.: -3.7414
• Hub Node: D(2)

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
D-A	-43.4463	-39.0211	-523.693	-606.1604	216	13	25	25472	9	42	37
D-B	-109.3668	-30.8078	214.456	74.2814	98	45	13	9864	4	19	18
A-C	-98.5984	-31.4645	-206.661	-336.7239	90	11	12	9115	4	15	19
B-C	-35.0174	-42.833	-525.594	-603.4444	205	10	24	25281	9	40	35

Interface residues

• D-A: ALA261A, ALA261D, ALA271A, ALA271D, ALA277A, ALA277D, ALA288A, ALA288D, ALA295A, ALA295D, ALA311A, ALA311D, ALA317A, ALA317D, ALA319A, ALA319D, ALA347A, ALA353A, ALA353D, ALA356A, ALA356D, ALA4A, ALA4D, ARG262A, ARG262D, ARG307A, ARG307D, ARG310A, ARG310D, ARG348A, ARG348D, ARG413A, ARG413D, ASN167A, ASN167D, ASN241A, ASN241D, ASN247A, ASN247D, ASN286A, ASN286D, ASN318A, ASN318D, ASN322A, ASN322D, ASN358A, ASN358D, ASN364A, ASN364D, ASN6A, ASN6D, ASP13A, ASP13D, ASP145A, ASP249A, ASP249D, ASP264A, ASP264D, ASP315A, ASP315D, CYS285A, CYS285D, CYS294A, CYS294D, CYS350A, CYS350D, GLN243A, GLN243D, GLN246A, GLN246D, GLN278A, GLN278D, GLN297A, GLN297D, GLN2A, GLN2D, GLN354A, GLN354D, GLU268A, GLU268D, GLU272A, GLU272D, GLU300A, GLU300D, GLU312A, GLU312D, GLU352A, GLU352D, GLY146A, GLY146D, GLY181A, GLY181D, GLY244A, GLY244D, GLY263A, GLY263D, GLY266A, GLY266D, GLY323A, GLY323D, HIS242A, HIS242D, HIS5A, HIS5D, ILE11A, ILE11D, ILE147A, ILE147D, ILE149A, ILE149D, ILE248A, ILE248D, ILE252A, ILE252D, ILE269A, ILE269D, ILE280A, ILE280D, ILE282A, ILE282D, ILE349A, ILE349D, ILE366A, ILE366D, LEU265A, LEU265D, LEU281A, LEU281D, LEU299A, LEU299D, LEU351A, LEU351D, LEU357A, LEU357D, LEU369A, LEU369D, LEU3A, LEU3D, LEU7A, LEU7D, LEU9A, LEU9D, LYS273A, LYS273D, LYS279A, LYS279D, LYS284A, LYS284D, LYS367A, LYS367D, LYS368A, LYS368D, LYS411A, LYS411D, MET298A, MET298D, MET346A, MET346D, PHE12A, PHE12D, PHE321A, PHE321D, PHE362A, PHE362D, PHE363A, PHE363D, PRO14A, PRO14D, PRO270A, PRO270D, PRO308A, PRO308D, SER10A, SER10D, SER1A, SER1D, SER283A, SER283D, SER301A, SER301D, SER314A, SER314D, SER355A, SER355D, SER365A, SER365D, THR296A, THR296D, THR309A, THR309D, THR8A, THR8D, TYR142A, TYR345A, TYR345D, VAL15A, VAL15D, VAL245A, VAL245D, VAL260A, VAL260D, VAL267A, VAL274A, VAL274D, VAL275A, VAL275D, VAL276A, VAL276D, VAL287A, VAL287D, VAL313A, VAL313D, VAL316A, VAL316D, VAL361A, VAL361D
• D-B: ALA376B, ALA376D, ALA379B, ALA379D, ALA384B, ALA384D, ALA393B, ALA393D, ALA481D, ALA489B, ALA489D, ARG493B, ARG493D, ASN386B, ASN386D, ASN490B, ASN490D, ASP377B, ASP377D, ASP482D, CYS381B, CYS381D, CYS476B, CYS476D, GLN370B, GLN370D, GLN491B, GLN491D, GLU378B, GLU378D, GLU390B, GLU390D, GLU454D, GLU498B, GLY452B, GLY452D, GLY473D, GLY487B, GLY487D, HIS371B, HIS371D, HIS480B, HIS480D, HIS483B, ILE372B, ILE372D, ILE479B, ILE479D, ILE494B, ILE494D, LEU495B, LEU495D, LEU496B, LEU496D, LYS367B, LYS367D, LYS368B, LYS368D, LYS392B, LYS392D, LYS453B, LYS453D, LYS484B, LYS486B, MET374B, MET374D, PRO373B, PRO373D, SER375B, SER375D, SER382B, SER382D, SER383B, SER383D, SER387B, SER387D, THR391B, THR391D, THR492B, THR492D, TYR1B, TYR360B, TYR389B, TYR389D, TYR412B, TYR475B, TYR475D, TYR488B, TYR488D, VAL380B, VAL380D, VAL388B, VAL388D, VAL477B, VAL477D, VAL478B, VAL478D, VAL497D
• A-C: ALA376A, ALA376C, ALA379A, ALA379C, ALA384A, ALA384C, ALA393A, ALA393C, ALA489A, ALA489C, ARG493A, ARG493C, ASN386A, ASN386C, ASN415A, ASN490A, ASN490C, ASP377A, ASP377C, CYS381A, CYS381C, CYS476A, CYS476C, GLN370A, GLN370C, GLN491A, GLN491C, GLU378A, GLU378C, GLU390A, GLU390C, GLU454A, GLU498A, GLU498C, GLY452C, GLY487A, GLY487C, HIS371A, HIS371C, HIS480A, HIS480C, ILE372A, ILE372C, ILE479A, ILE479C, ILE494A, ILE494C, LEU495A, LEU495C, LEU496A, LEU496C, LYS367A, LYS367C, LYS368A, LYS368C, LYS392A, LYS392C, LYS453A, LYS453C, MET374A, MET374C, PRO373A, PRO373C, SER375A, SER375C, SER382A, SER382C, SER383A, SER383C, SER387A, SER387C, THR391A, THR391C, THR492A, THR492C, TYR360A, TYR389A, TYR389C, TYR475A, TYR475C, TYR488A, TYR488C, VAL380A, VAL380C, VAL388A, VAL388C, VAL477A, VAL477C, VAL478A, VAL478C
• B-C: ALA16B, ALA16C, ALA261B, ALA261C, ALA271B, ALA271C, ALA277B, ALA277C, ALA288B, ALA288C, ALA295B, ALA295C, ALA311B, ALA311C, ALA317B, ALA317C, ALA319B, ALA319C, ALA347B, ALA353B, ALA353C, ALA356B, ALA356C, ALA4B, ALA4C, ARG262B, ARG262C, ARG307B, ARG307C, ARG310B, ARG310C, ARG348B, ARG348C, ARG413B, ARG413C, ASN241B, ASN241C, ASN247B, ASN247C, ASN286B, ASN286C, ASN318B, ASN318C, ASN322B, ASN322C, ASN358B, ASN358C, ASN364B, ASN364C, ASN6B, ASN6C, ASP13B, ASP13C, ASP249B, ASP249C, ASP264B, ASP264C, ASP315B, ASP315C, CYS285B, CYS285C, CYS294B, CYS294C, CYS350B, CYS350C, GLN243B, GLN243C, GLN246B, GLN246C, GLN278B, GLN278C, GLN297B, GLN297C, GLN2B, GLN2C, GLN354B, GLN354C, GLU268B, GLU268C, GLU272B, GLU272C, GLU300B, GLU300C, GLU312B, GLU312C, GLU352B, GLU352C, GLY244B, GLY244C, GLY263B, GLY263C, GLY266B, GLY266C, GLY323B, GLY323C, HIS242B, HIS242C, HIS5B, HIS5C, ILE11B, ILE11C, ILE248B, ILE248C, ILE252B, ILE252C, ILE269B, ILE269C, ILE280B, ILE280C, ILE282B, ILE282C, ILE349B, ILE349C, ILE366B, ILE366C, LEU265B, LEU265C, LEU281B, LEU281C, LEU299B, LEU299C, LEU351B, LEU351C, LEU357B, LEU357C, LEU369B, LEU369C, LEU3B, LEU3C, LEU7B, LEU7C, LEU9B, LEU9C, LYS273B, LYS273C, LYS279B, LYS279C, LYS284B, LYS284C, LYS367B, LYS367C, LYS368B, LYS368C, LYS411B, LYS411C, MET298B, MET298C, MET346B, MET346C, PHE12B, PHE12C, PHE321B, PHE321C, PHE362B, PHE362C, PHE363B, PHE363C, PRO14B, PRO14C, PRO270B, PRO270C, PRO308B, PRO308C, SER10B, SER10C, SER1B, SER1C, SER283B, SER283C, SER301B, SER301C, SER314B, SER314C, SER355B, SER355C, SER365B, SER365C, THR296B, THR296C, THR309B, THR309C, THR8B, THR8C, TYR345B, TYR345C, VAL15B, VAL15C, VAL245B, VAL245C, VAL260C, VAL267C, VAL274B, VAL274C, VAL275B, VAL275C, VAL276B, VAL276C, VAL287B, VAL287C, VAL313B, VAL313C, VAL316B, VAL316C, VAL361B, VAL361C