3HQO

crystal structures of leishmania mexicana pyruvate kinase (lmpyk) in complex with atp and oxalate

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: K-B
  • Int. Res.: 251
  • Norm. En. per Res.: -3.2212
• Hub Node: K(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
K-A	0.0	-11.4803	-28.1072	-39.5875	40	0	0	1080	0	9	15
K-B	-92.6278	-44.0018	-671.899	-808.5286	251	29	32	32175	4	59	53
K-C	-12.1577	-7.9465	-105.339	-125.4433	71	8	2	5149	3	44	39
A-B	-15.8064	2.3297	-35.4859	-48.9626	27	2	0	1446	1	6	7
A-C	0.0	8.1024	-18.911	-10.8086	22	2	0	1308	0	13	15

Interface residues

• K-A: ALA36A, ALA36K, ALA99A, ALA99K, ASP98A, ASP98K, GLU35A, GLU35K, GLU58A, GLU58K, GLY119A, GLY119K, GLY96A, GLY96K, GLY97A, GLY97K, LYS121A, LYS121K, LYS337A, LYS337K, LYS38A, LYS38K, PHE94A, PHE94K, SER33A, SER33K, SER56A, SER56K, THR120A, THR120K, THR62A, THR62K, TYR338A, TYR338K, TYR59A, TYR59K, VAL34A, VAL34K, VAL95A, VAL95K
• K-B: ALA261B, ALA261K, ALA271B, ALA271K, ALA277B, ALA277K, ALA288B, ALA288K, ALA295B, ALA295K, ALA311B, ALA311K, ALA317B, ALA317K, ALA319B, ALA319K, ALA347B, ALA347K, ALA353B, ALA353K, ALA356B, ALA356K, ALA4B, ALA4K, ARG103B, ARG103K, ARG262B, ARG262K, ARG307B, ARG307K, ARG310B, ARG310K, ARG348B, ARG348K, ARG413B, ARG413K, ASN167B, ASN167K, ASN178B, ASN178K, ASN241B, ASN241K, ASN247B, ASN286B, ASN286K, ASN305B, ASN305K, ASN318B, ASN318K, ASN322B, ASN322K, ASN358B, ASN358K, ASN364B, ASN364K, ASN6B, ASN6K, ASP13B, ASP13K, ASP144B, ASP144K, ASP145B, ASP145K, ASP249B, ASP249K, ASP264B, ASP264K, ASP315B, ASP315K, CYS285B, CYS285K, CYS294B, CYS294K, CYS350B, CYS350K, GLN243B, GLN243K, GLN246B, GLN246K, GLN278B, GLN278K, GLN297B, GLN297K, GLN2B, GLN2K, GLN354K, GLN370B, GLN370K, GLU102K, GLU268B, GLU268K, GLU272B, GLU272K, GLU300B, GLU300K, GLU312B, GLU312K, GLU341B, GLU341K, GLU352B, GLU352K, GLY146B, GLY146K, GLY244B, GLY263B, GLY263K, GLY266B, GLY266K, GLY323B, GLY323K, HIS169B, HIS169K, HIS242B, HIS242K, HIS5B, HIS5K, ILE11B, ILE11K, ILE143B, ILE143K, ILE147B, ILE147K, ILE149B, ILE149K, ILE239B, ILE248B, ILE252B, ILE252K, ILE269B, ILE269K, ILE280B, ILE280K, ILE282B, ILE282K, ILE349B, ILE349K, ILE366B, ILE366K, LEU148B, LEU148K, LEU150K, LEU265B, LEU265K, LEU281B, LEU281K, LEU299B, LEU299K, LEU351B, LEU351K, LEU357B, LEU357K, LEU369B, LEU369K, LEU3B, LEU3K, LEU7B, LEU7K, LEU9B, LEU9K, LYS273B, LYS273K, LYS279B, LYS279K, LYS284B, LYS284K, LYS337B, LYS337K, LYS367B, LYS367K, LYS368B, LYS368K, LYS411B, MET298B, MET298K, MET346B, MET346K, PHE12B, PHE12K, PHE321B, PHE321K, PHE362B, PHE362K, PHE363B, PHE363K, PRO14B, PRO14K, PRO270B, PRO270K, PRO306B, PRO306K, PRO308B, PRO308K, PRO339B, SER10B, SER10K, SER168B, SER168K, SER1B, SER1K, SER283B, SER283K, SER301B, SER301K, SER314B, SER314K, SER355B, SER355K, SER365B, SER365K, THR166B, THR166K, THR170B, THR170K, THR296B, THR296K, THR309B, THR309K, THR8B, THR8K, TYR140K, TYR142B, TYR142K, TYR304B, TYR338B, TYR338K, TYR345B, TYR345K, VAL15B, VAL15K, VAL245B, VAL245K, VAL260B, VAL260K, VAL267B, VAL267K, VAL274B, VAL274K, VAL275B, VAL275K, VAL276B, VAL276K, VAL287B, VAL287K, VAL313B, VAL313K, VAL316B, VAL316K, VAL320B, VAL320K, VAL361B, VAL361K
• K-C: ALA105K, ALA114C, ALA116C, ALA191C, ARG103K, ARG136K, ARG174C, ARG194C, ASN130C, ASN139K, ASP112C, ASP112K, ASP117C, ASP122K, ASP127C, ASP157K, ASP193C, ASP196C, CYS107K, CYS163K, GLN129C, GLN151K, GLN153K, GLN159C, GLN159K, GLN198C, GLN93C, GLU156K, GLU158C, GLU158K, GLU162K, GLU202C, GLU58C, GLY104K, GLY138K, GLY55C, GLY92C, HIS155K, HIS57C, ILE126C, LYS118C, LYS118K, LYS121K, LYS123K, LYS133C, LYS192C, LYS85C, PHE115C, PHE115K, PHE199C, PHE52C, PRO113C, PRO137K, PRO187C, SER154K, SER190C, SER56C, THR106K, THR111C, THR120K, THR160K, THR164K, THR166K, TYR108K, TYR125C, TYR128C, TYR140K, TYR59C, VAL152K, VAL165K, VAL195C
• A-B: ALA105B, ALA70A, ALA71A, ALA72A, ALA99B, ARG103B, ASN167B, ASP98B, GLN42A, GLN69A, GLU102B, GLU35A, GLU73A, GLY104B, GLY39A, GLY75A, HIS169B, ILE41A, LEU74A, LYS121B, LYS38A, MET101B, SER168B, THR170B, VAL100B, VAL34A, VAL76A
• A-C: ALA191A, ALA225A, ARG194A, ARG223C, ARG231C, ASP193A, ASP196A, GLN198A, GLN203A, GLU202A, GLU254C, GLY227C, GLY230C, HIS57A, LEU197A, LYS192A, LYS224C, LYS229A, LYS229C, PHE199A, PRO228C, VAL195A