2CW6

crystal structure of human hmg-coa lyase: insights into catalysis and the molecular basis for hydroxymethylglutaric aciduria

• Total interactions analyzed: 15
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 128
  • Norm. En. per Res.: -3.003
• Hub Node: A(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
A-B	-34.5102	-20.5598	-329.317	-384.3869	128	21	17	13390	2	10	14
A-F	-5.5187	0.0	-47.2246	-52.7433	48	11	0	2670	0	6	12
B-D	-9.7062	-4.3324	-6.5155	-20.5541	22	1	0	482	1	14	13
C-D	-12.0122	-16.2521	-306.737	-335.0013	123	12	16	12697	2	10	13
C-E	-2.808	3.6721	-134.417	-133.5529	79	4	0	5331	0	15	22
E-F	-16.8262	-16.2082	-309.706	-342.7404	124	17	16	12849	2	10	14

Interface residues

• A-B: ALA241A, ALA241B, ALA243A, ALA243B, ALA248A, ALA269A, ALA269B, ALA272A, ALA272B, ALA277A, ALA277B, ALA319A, ALA319B, ALA321A, ALA321B, ASN244A, ASN244B, ASN275A, ASN275B, ASP204A, ASP204B, ASP236A, ASP236B, ASP280A, ASP280B, CYS266B, CYS323A, CYS323B, GLN240A, GLN240B, GLN250A, GLN250B, GLN270A, GLN270B, GLN320A, GLN320B, GLU279A, GLU279B, GLU286A, GLU286B, GLY207A, GLY207B, GLY209A, GLY209B, GLY212A, GLY212B, GLY239A, GLY239B, GLY262A, GLY262B, GLY271A, GLY271B, GLY274A, GLY274B, GLY287A, GLY287B, GLY289A, GLY289B, HIS235A, HIS235B, ILE206A, ILE206B, ILE213A, ILE213B, ILE290A, ILE290B, LEU242A, LEU242B, LEU246A, LEU246B, LEU249A, LEU249B, LEU276A, LEU276B, LEU281A, LEU281B, LEU285A, LEU285B, LEU288A, LEU288B, LEU296A, LEU296B, LEU29A, LEU29B, LEU300A, LEU300B, LYS179A, LYS179B, LYS215A, LYS215B, LYS317A, LYS317B, MET214A, MET214B, MET247A, MET247B, MET251B, MET284A, MET284B, PRO211A, PRO211B, SER273A, SER273B, SER315A, SER315B, SER316A, SER316B, THR210A, THR210B, THR237A, THR237B, THR245A, THR245B, THR28A, THR28B, THR322A, THR322B, TYR238A, TYR238B, TYR268B, TYR283A, TYR283B, VAL208A, VAL208B, VAL282A, VAL282B, VAL318A, VAL318B
• A-F: ALA115A, ALA116A, ALA118A, ALA119A, ALA121A, ALA156A, ALA157A, ALA160A, ARG149F, ASN102A, ASN109F, ASN138F, ASN161A, CYS141F, GLN158A, GLU114A, GLU123A, GLU145F, GLY100A, GLY112F, GLY120A, ILE101A, ILE162A, LEU110F, LYS111F, LYS122A, LYS136F, LYS137F, LYS155A, LYS34A, LYS80F, LYS93A, PHE113A, PHE127F, PHE150F, PRO108F, PRO99A, SER146F, SER159A, SER163A, SER69A, SER78F, TRP81F, TYR176F, TYR193A, TYR198A, VAL117A, VAL77F
• B-D: ALA118D, ALA119D, ALA183B, GLN96D, GLU132B, GLU144B, GLU177B, GLU187B, GLU90D, GLY94D, ILE57D, ILE95D, LYS184B, LYS191B, LYS93D, LYS97D, PHE147B, PRO182B, PRO54D, SER181B, THR53D, THR89D
• C-D: ALA241C, ALA241D, ALA243C, ALA243D, ALA248D, ALA269C, ALA272C, ALA272D, ALA277C, ALA277D, ALA319C, ALA319D, ALA321C, ALA321D, ASN244C, ASN244D, ASN275C, ASN275D, ASP204C, ASP204D, ASP236C, ASP236D, ASP280C, ASP280D, CYS266C, CYS323D, GLN240C, GLN240D, GLN250C, GLN250D, GLN270C, GLN320C, GLN320D, GLU279C, GLU279D, GLU286C, GLU286D, GLY207C, GLY207D, GLY209C, GLY209D, GLY212C, GLY212D, GLY239C, GLY239D, GLY262C, GLY262D, GLY271C, GLY274C, GLY274D, GLY287C, GLY287D, GLY289C, GLY289D, HIS235C, ILE206C, ILE206D, ILE213C, ILE213D, ILE290C, LEU242C, LEU242D, LEU246C, LEU246D, LEU249C, LEU249D, LEU276C, LEU276D, LEU281C, LEU281D, LEU285C, LEU285D, LEU288C, LEU288D, LEU296C, LEU296D, LEU29C, LEU29D, LEU300C, LEU300D, LYS179C, LYS179D, LYS215C, LYS215D, LYS313C, LYS313D, LYS317C, LYS317D, MET214C, MET214D, MET247C, MET247D, MET251C, MET251D, MET284C, MET284D, PRO211C, PRO211D, SER273C, SER273D, SER315C, SER315D, SER316C, SER316D, THR210C, THR210D, THR237C, THR237D, THR245C, THR245D, THR28D, THR322C, THR322D, TYR238C, TYR238D, TYR283C, TYR283D, VAL208C, VAL208D, VAL282C, VAL282D, VAL318C, VAL318D
• C-E: ALA116E, ALA118E, ALA119E, ALA121E, ALA156E, ALA157E, ALA160E, ALA228E, ALA269C, ARG149C, ARG165E, ARG32E, ASN102E, ASN109C, ASN138C, ASN140C, ASN161E, ASN46C, CYS141C, CYS174C, CYS266C, GLN158E, GLU114E, GLU123E, GLU145C, GLU177C, GLU199E, GLY100E, GLY112C, GLY120E, GLY178C, GLY293E, GLY67E, HIS291E, ILE101E, ILE139C, ILE162E, ILE35E, LEU110C, LEU133C, LEU68E, LEU92E, LYS111C, LYS122E, LYS136C, LYS137C, LYS34E, LYS80C, LYS93E, LYS97E, PHE113E, PHE127C, PHE134C, PHE98E, PRO104E, PRO108C, PRO175C, PRO267C, PRO79C, PRO83C, PRO99E, SER142C, SER159E, SER163E, SER69E, SER78C, THR292E, TRP81C, TYR176C, TYR193E, TYR198E, TYR268C, VAL117E, VAL124E, VAL164E, VAL33E, VAL70E, VAL77C, VAL82C
• E-F: ALA241E, ALA241F, ALA243E, ALA243F, ALA248F, ALA269E, ALA272E, ALA272F, ALA277E, ALA277F, ALA319E, ALA319F, ALA321E, ALA321F, ASN244E, ASN244F, ASN275E, ASN275F, ASP204E, ASP204F, ASP236E, ASP236F, ASP280E, ASP280F, CYS266E, CYS323F, GLN240E, GLN240F, GLN250E, GLN250F, GLN270E, GLN320E, GLN320F, GLU279E, GLU279F, GLU286E, GLU286F, GLY207E, GLY207F, GLY209E, GLY209F, GLY212E, GLY212F, GLY239E, GLY239F, GLY262E, GLY262F, GLY271E, GLY274E, GLY274F, GLY287E, GLY287F, GLY289E, GLY289F, HIS235E, HIS235F, ILE206E, ILE206F, ILE213E, ILE213F, ILE290E, ILE290F, LEU242E, LEU242F, LEU246E, LEU246F, LEU249E, LEU249F, LEU276E, LEU276F, LEU281E, LEU281F, LEU285E, LEU285F, LEU288E, LEU288F, LEU296E, LEU296F, LEU29E, LEU29F, LEU300E, LEU300F, LYS179E, LYS179F, LYS215E, LYS215F, LYS317E, LYS317F, MET214E, MET214F, MET247E, MET247F, MET251E, MET251F, MET284E, MET284F, PRO211E, PRO211F, SER273E, SER273F, SER315E, SER315F, SER316E, SER316F, THR210E, THR210F, THR237E, THR237F, THR245E, THR245F, THR28E, THR322E, THR322F, TYR238E, TYR238F, TYR268E, TYR283E, TYR283F, VAL208E, VAL208F, VAL282E, VAL282F, VAL318E, VAL318F