3MP5

crystal structure of human lyase r41m in complex with hmg-coa

• Total interactions analyzed: 15
• Total true interactions: 6
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 123
  • Norm. En. per Res.: -3.0007
• 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	-16.4046	-22.3287	-316.18	-354.9134	121	13	15	12449	2	10	14
A-F	-7.3403	0.0	-69.8133	-77.1536	53	3	0	3177	0	7	13
B-C	-10.3109	-7.737	-6.423	-24.4709	18	2	0	488	2	13	12
C-D	-11.265	-5.6942	-286.351	-303.3102	118	15	15	12051	1	10	12
D-E	-2.4674	5.6776	-132.19	-128.9798	82	8	0	5444	0	16	23
E-F	-23.9442	-9.9316	-335.214	-369.0898	123	20	16	13341	2	10	12

Interface residues

• A-B: ALA241A, ALA241B, ALA243A, ALA243B, ALA269A, ALA272A, ALA277A, ALA277B, ALA319A, ALA319B, ALA321A, ALA321B, ASN244A, ASN244B, ASN275A, ASN275B, ASP204A, ASP204B, ASP236A, ASP236B, ASP280A, ASP280B, CYS323A, CYS323B, GLN240A, GLN240B, GLN250A, GLN250B, GLN270A, 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, 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: ALA116A, ALA118A, ALA119A, ALA121A, ALA156A, ALA157A, ALA160A, ARG149F, ARG32A, ASN102A, ASN109F, ASN138F, ASN140F, ASN161A, CYS141F, GLN158A, GLU114A, GLU123A, GLU145F, GLY100A, GLY112F, GLY120A, GLY196A, ILE101A, ILE139F, ILE162A, LEU110F, LEU133F, LYS111F, LYS122A, LYS136F, LYS137F, LYS155A, LYS34A, LYS80F, PHE113A, PHE127F, PRO108F, PRO99A, SER142F, SER159A, SER163A, SER69A, SER78F, TRP81F, TYR176F, TYR193A, TYR198A, VAL117A, VAL164A, VAL70A, VAL77F, VAL82F
• B-C: ALA118C, ALA119C, ALA183B, GLN96C, GLU132B, GLU187B, GLU90C, GLY94C, ILE57C, ILE95C, LYS184B, LYS191B, LYS93C, LYS97C, PHE147B, PRO182B, SER181B, THR89C
• C-D: ALA241C, ALA241D, ALA243C, ALA243D, ALA248D, ALA269D, ALA272D, ALA277C, ALA277D, ALA319C, ALA319D, ALA321C, ALA321D, ASN244C, ASN244D, ASN275C, ASN275D, ASP204C, ASP204D, ASP236C, ASP236D, ASP280C, ASP280D, CYS266D, GLN240C, GLN240D, GLN250C, GLN250D, GLN320C, GLN320D, GLU279C, GLU279D, GLU286C, GLU286D, GLY207C, GLY207D, GLY209C, GLY209D, GLY212C, GLY212D, GLY239C, GLY239D, GLY262D, GLY274C, GLY274D, GLY287C, GLY287D, GLY289C, GLY289D, 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, LEU300D, LYS179C, LYS179D, LYS215C, LYS215D, LYS313C, LYS313D, LYS317C, LYS317D, MET214C, MET214D, MET247C, MET247D, MET251D, MET284C, MET284D, PRO211C, PRO211D, SER273C, SER273D, SER315C, SER315D, SER316C, SER316D, THR210C, THR210D, THR237C, THR237D, THR245C, THR245D, THR28C, THR322C, THR322D, TYR238C, TYR238D, TYR268D, TYR283C, TYR283D, VAL208C, VAL208D, VAL282C, VAL282D, VAL318C, VAL318D
• D-E: ALA115E, ALA116E, ALA118E, ALA119E, ALA121E, ALA156E, ALA157E, ALA160E, ALA228E, ALA269D, ARG149D, ARG165E, ARG32E, ASN102E, ASN109D, ASN138D, ASN140D, ASN161E, ASN46D, CYS141D, CYS174D, CYS266D, GLN158E, GLU123E, GLU145D, GLU177D, GLU199E, GLY100E, GLY112D, GLY120E, GLY178D, GLY293E, GLY67E, HIS291E, ILE101E, ILE139D, ILE153D, ILE162E, ILE35E, LEU110D, LEU133D, LEU68E, LEU92E, LYS111D, LYS122E, LYS136D, LYS137D, LYS34E, LYS80D, LYS93E, LYS97E, PHE134D, PHE150D, PHE98E, PRO104E, PRO108D, PRO175D, PRO226E, PRO267D, PRO79D, PRO83D, PRO99E, SER142D, SER159E, SER163E, SER69E, SER78D, THR292E, THR89E, TRP81D, TYR103E, TYR176D, TYR193E, TYR198E, TYR268D, VAL117E, VAL124E, VAL164E, VAL33E, VAL70E, VAL77D, VAL82D
• E-F: ALA241E, ALA241F, ALA243E, ALA243F, ALA269E, ALA272E, ALA272F, ALA277E, ALA277F, ALA319E, ALA319F, ALA321E, ALA321F, ASN244E, ASN244F, ASN275E, ASN275F, ASP204E, ASP204F, ASP236E, ASP236F, ASP280E, ASP280F, 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, 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, LYS215E, LYS215F, LYS317E, LYS317F, MET214E, MET214F, MET247E, MET247F, MET251E, MET284E, MET284F, PRO211E, PRO211F, SER273E, SER273F, SER315E, SER315F, SER316E, SER316F, THR210E, THR210F, THR237E, THR237F, THR245E, THR245F, THR28E, THR322E, THR322F, TYR238E, TYR238F, TYR283E, TYR283F, VAL208E, VAL208F, VAL282E, VAL282F, VAL318E, VAL318F