3MP3

crystal structure of human lyase in complex with inhibitor hg-coa

• Total interactions analyzed: 15
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 119
  • Norm. En. per Res.: -3.2502
• 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	-34.5795	-17.5812	-352.782	-404.9427	127	22	17	13815	2	10	15
A-F	-3.1254	0.0	-60.8523	-63.9777	51	8	0	3195	0	5	12
B-D	0.0	-8.301	-6.464	-14.765	18	0	0	438	1	12	11
C-D	-40.93	-22.2951	-323.552	-386.7771	119	15	15	12920	2	10	12
C-E	0.0	-4.421	-132.459	-136.88	81	5	0	5494	0	17	23
E-F	-26.9492	-13.8096	-343.888	-384.6469	128	21	17	13655	2	10	15

Interface residues

• A-B: ALA241A, ALA241B, ALA243A, ALA243B, ALA269A, ALA269B, ALA272A, ALA272B, ALA277A, ALA277B, ALA319A, ALA319B, ALA321A, ALA321B, ASN244A, ASN244B, ASN275A, ASN275B, ASP204A, ASP204B, ASP216A, 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, MET251A, MET284A, MET284B, PRO211A, PRO211B, SER273A, SER273B, SER315A, SER315B, SER316A, SER316B, THR210A, THR210B, THR237A, THR237B, THR245A, THR245B, THR28A, THR28B, THR322A, THR322B, TYR238A, TYR238B, TYR283A, TYR283B, VAL208A, VAL208B, VAL282A, VAL282B, VAL318A, VAL318B
• A-F: ALA115A, ALA116A, ALA118A, ALA119A, ALA121A, ALA156A, ALA157A, ALA160A, ARG149F, ASN102A, ASN109F, ASN138F, ASN140F, ASN161A, CYS141F, GLN148F, GLN158A, GLU114A, GLU114F, GLU123A, GLU145F, GLY100A, GLY112F, GLY120A, GLY196A, ILE101A, ILE139F, ILE162A, LEU110F, LYS111F, LYS122A, LYS136F, LYS137F, LYS80F, PHE127F, PRO108F, PRO99A, SER146F, SER159A, SER163A, SER69A, SER78F, TRP81F, TYR176F, TYR193A, TYR198A, TYR268F, VAL117A, VAL124A, VAL164A, VAL77F
• B-D: ALA118D, ALA119D, ALA183B, ALA186B, GLU132B, GLU187B, GLU224B, GLU90D, GLY94D, ILE57D, ILE95D, LYS184B, LYS190B, LYS93D, LYS97D, SER181B, THR89D, VAL188B
• C-D: ALA241C, ALA241D, ALA243C, ALA243D, ALA248D, ALA269C, ALA272C, ALA272D, ALA277C, ALA277D, ALA319C, ALA319D, ALA321C, ALA321D, ASN244C, ASN244D, ASN275C, ASN275D, ASP204D, ASP236C, ASP236D, ASP280C, ASP280D, CYS323C, 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, ILE290D, LEU242C, LEU242D, LEU246C, LEU246D, LEU249C, LEU249D, LEU276C, LEU276D, LEU281C, LEU281D, LEU285C, LEU285D, LEU288C, LEU288D, LEU296C, LEU296D, LEU29C, LEU29D, LEU300C, LYS179C, LYS179D, LYS215C, LYS215D, LYS317C, LYS317D, MET214C, MET214D, MET247C, MET247D, MET284C, MET284D, PRO211C, PRO211D, SER273C, SER273D, SER315C, SER315D, SER316C, SER316D, THR210C, THR210D, THR237C, THR237D, THR245C, THR245D, THR28C, THR28D, THR322C, THR322D, TYR238C, TYR238D, TYR283C, TYR283D, VAL208C, VAL208D, VAL282C, VAL282D, VAL318C, VAL318D
• C-E: ALA116E, ALA118E, ALA119E, ALA121E, ALA156E, ALA157E, ALA160E, ALA228E, ALA229E, ALA269C, ARG149C, ARG165E, ARG32E, ASN102E, ASN109C, ASN138C, ASN140C, ASN161E, ASN46C, CYS141C, CYS174C, CYS266C, GLN158E, GLU123E, GLU145C, GLU177C, GLU199E, GLY100E, GLY112C, GLY120E, GLY178C, GLY293E, GLY67E, HIS291E, ILE101E, ILE139C, ILE153C, ILE162E, ILE35E, LEU110C, LEU133C, LEU68E, LEU92E, LYS111C, LYS122E, LYS136C, LYS137C, LYS34E, LYS80C, LYS93E, LYS97E, PHE113E, PHE134C, PHE150C, PHE98E, PRO104E, PRO108C, PRO175C, PRO267C, PRO79C, PRO83C, PRO99E, SER142C, SER146C, SER159E, SER163E, SER69E, SER78C, THR292E, TRP81C, TYR176C, TYR193E, TYR198E, TYR268C, VAL117E, VAL124E, VAL164E, VAL36E, VAL70E, VAL77C, VAL82C
• E-F: ALA241E, ALA241F, ALA243E, ALA243F, ALA248F, ALA269E, ALA269F, ALA272E, ALA272F, ALA277E, ALA277F, ALA319E, ALA319F, ALA321E, ALA321F, ASN244E, ASN244F, ASN275E, ASN275F, ASP204E, ASP204F, ASP236E, ASP236F, ASP280E, ASP280F, CYS266E, CYS266F, CYS323E, CYS323F, GLN240E, GLN240F, GLN250E, GLN250F, GLN270E, GLN270F, GLN320E, GLN320F, GLU279E, GLU279F, GLU286E, GLU286F, GLY207E, GLY207F, GLY209E, GLY209F, GLY212E, GLY212F, GLY239E, GLY239F, GLY262E, GLY262F, GLY271E, GLY271F, GLY274E, GLY274F, GLY287E, GLY287F, GLY289E, GLY289F, HIS235E, 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, THR28F, THR322E, THR322F, TYR238E, TYR238F, TYR283E, TYR283F, VAL208E, VAL208F, VAL282E, VAL282F, VAL318E, VAL318F