1XPL

crystal structure of staphylococcus aureus hmg-coa synthase with acetoacetyl-coa and acetylated cysteine

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 227
  • Norm. En. per Res.: -5.2852
• 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	-271.2081	-179.5263	-737.824	-1188.5584	226	44	26	29364	13	78	59
A-C	-3.0124	-6.6095	-44.3106	-53.9325	30	0	1	1964	0	10	8
B-C	0.0	3.8166	-55.7761	-51.9595	55	0	2	2747	0	18	29
B-D	0.0	0.0	-39.386	-39.386	29	0	1	1940	0	10	8
C-D	-269.0607	-168.8179	-761.856	-1199.7345	227	38	26	29524	10	78	60

Interface residues

• A-B: ALA102A, ALA102B, ALA110A, ALA110B, ALA113A, ALA113B, ALA117A, ALA117B, ALA121A, ALA121B, ALA126A, ALA126B, ALA175A, ALA175B, ALA177A, ALA177B, ALA77A, ALA77B, ALA81A, ALA81B, ALA84A, ALA84B, ALA85A, ALA85B, ALA87A, ALA87B, ALA88A, ALA88B, ALA89A, ALA89B, ARG103A, ARG103B, ARG128A, ARG128B, ARG187A, ARG187B, ARG207A, ARG207B, ARG219A, ARG219B, ARG382A, ARG382B, ASN172A, ASN172B, ASN214A, ASN214B, ASN379A, ASN379B, ASN380A, ASN380B, ASN94A, ASN94B, ASP123A, ASP123B, ASP174A, ASP174B, ASP181A, ASP181B, ASP184A, ASP184B, ASP83A, ASP83B, CYS104A, CYS104B, CYS111A, CYS111B, GLN119A, GLN119B, GLN210A, GLN210B, GLN211A, GLN211B, GLN91A, GLN91B, GLN99A, GLN99B, GLU106A, GLU106B, GLU109A, GLU109B, GLU131A, GLU131B, GLU173A, GLU173B, GLU180A, GLU180B, GLU215A, GLU215B, GLU312A, GLU312B, GLU378A, GLU378B, GLU383A, GLU383B, GLU79A, GLU79B, GLY190A, GLY190B, GLY306A, GLY306B, GLY308A, GLY308B, GLY311A, GLY311B, GLY72A, GLY72B, HIS191A, HIS191B, HIS93A, HIS93B, ILE118A, ILE118B, ILE377A, ILE377B, ILE51A, ILE51B, ILE75A, ILE75B, ILE92A, ILE92B, ILE98A, ILE98B, LEU120A, LEU120B, LEU125A, LEU125B, LEU171A, LEU171B, LEU195A, LEU195B, LEU95A, LEU95B, LYS108A, LYS108B, LYS122A, LYS122B, LYS192A, LYS192B, LYS218A, LYS218B, LYS69A, LYS69B, LYS86A, LYS86B, MET107A, MET107B, MET73A, MET73B, PHE101A, PHE101B, PHE105A, PHE105B, PHE185A, PHE185B, PHE313A, PHE313B, PRO100A, PRO100B, PRO116A, PRO116B, PRO188A, PRO188B, PRO194A, PRO194B, SER208A, SER208B, SER212A, SER212B, SER307A, SER307B, SER309A, SER309B, SER80A, SER80B, THR115A, THR115B, THR127A, THR127B, THR179A, THR179B, THR189A, THR189B, THR78A, THR78B, TRP186A, TRP186B, TRP213A, TRP213B, TYR112A, TYR112B, TYR124A, TYR124B, TYR178A, TYR178B, TYR183A, TYR183B, TYR216A, TYR216B, TYR277A, TYR277B, TYR314A, TYR314B, TYR384A, TYR384B, VAL133A, VAL133B, VAL176A, VAL176B, VAL182A, VAL182B, VAL310A, VAL310B, VAL356A, VAL356B, VAL381A, VAL381B, VAL52A, VAL52B, VAL74A, VAL74B, VAL76A, VAL76B, VAL82A, VAL82B, VAL90A, VAL90B
• A-C: ALA126A, ALA170C, ALA228C, ALA296C, ALA2A, ALA2C, ARG128A, ASN130A, ASN165A, ASP123A, ASP226C, GLN295C, GLU173A, GLU298C, GLU320C, GLY297C, GLY321C, HIS164A, ILE3A, LEU125A, LEU171A, LEU318C, LYS122A, LYS323C, PRO129A, THR127A, THR299C, THR317C, TYR322C, VAL319C
• B-C: ALA126B, ALA126C, ALA163B, ALA163C, ALA170B, ALA170C, ALA217B, ALA217C, ALA2B, ALA2C, ARG128B, ARG128C, ARG219B, ARG219C, ASN130B, ASN130C, ASN165B, ASN165C, ASN172B, ASN172C, GLN220B, GLN220C, GLU173B, GLU173C, GLU320B, GLU320C, GLY221B, GLY221C, HIS164B, HIS164C, ILE3B, ILE3C, LEU125B, LEU125C, LYS122B, LYS122C, LYS132B, LYS132C, LYS218B, LYS218C, LYS222B, LYS222C, LYS70B, LYS70C, PRO129B, PRO129C, PRO166B, PRO166C, SER167B, SER167C, THR127B, THR127C, THR317C, VAL319B, VAL319C
• B-D: ALA126D, ALA170B, ALA228B, ALA296B, ALA2B, ALA2D, ARG128D, ASN130D, ASN165D, ASP123D, GLN295B, GLU173D, GLU298B, GLU320B, GLY297B, GLY321B, HIS164D, ILE3D, LEU125D, LEU318B, LYS122D, LYS323B, PRO129D, PRO166D, THR127D, THR299B, THR317B, TYR322B, VAL319B
• C-D: ALA102C, ALA102D, ALA110C, ALA110D, ALA113C, ALA113D, ALA117C, ALA117D, ALA121C, ALA121D, ALA126C, ALA126D, ALA175C, ALA175D, ALA177C, ALA177D, ALA77C, ALA77D, ALA81C, ALA81D, ALA84C, ALA84D, ALA85C, ALA85D, ALA87C, ALA87D, ALA88C, ALA88D, ALA89C, ALA89D, ARG103C, ARG103D, ARG128C, ARG128D, ARG187C, ARG187D, ARG207C, ARG207D, ARG219C, ARG219D, ARG382C, ARG382D, ARG386D, ASN172C, ASN172D, ASN214C, ASN214D, ASN379C, ASN379D, ASN380C, ASN380D, ASN94C, ASN94D, ASP123C, ASP123D, ASP174C, ASP174D, ASP181C, ASP181D, ASP184C, ASP184D, ASP83C, ASP83D, CYS104C, CYS104D, CYS111C, CYS111D, GLN119C, GLN119D, GLN210C, GLN210D, GLN211C, GLN211D, GLN91C, GLN91D, GLN99C, GLN99D, GLU106C, GLU106D, GLU109C, GLU109D, GLU131C, GLU131D, GLU173C, GLU173D, GLU180C, GLU180D, GLU215C, GLU215D, GLU312C, GLU312D, GLU378C, GLU378D, GLU383C, GLU383D, GLU79C, GLU79D, GLY190C, GLY190D, GLY306C, GLY306D, GLY308C, GLY308D, GLY311C, GLY311D, GLY72C, GLY72D, HIS191C, HIS191D, HIS93C, HIS93D, ILE118C, ILE118D, ILE377C, ILE377D, ILE51C, ILE51D, ILE75C, ILE75D, ILE92C, ILE92D, ILE98C, ILE98D, LEU120C, LEU120D, LEU125C, LEU125D, LEU171C, LEU171D, LEU195C, LEU195D, LEU95C, LEU95D, LYS108C, LYS108D, LYS122C, LYS122D, LYS192C, LYS192D, LYS218C, LYS218D, LYS69C, LYS69D, LYS86C, LYS86D, MET107C, MET107D, MET73C, MET73D, PHE101C, PHE101D, PHE105C, PHE105D, PHE185C, PHE185D, PHE313C, PHE313D, PRO100C, PRO100D, PRO116C, PRO116D, PRO188C, PRO188D, PRO194C, PRO194D, SER208C, SER208D, SER212C, SER212D, SER307C, SER307D, SER309C, SER309D, SER80C, SER80D, THR115C, THR115D, THR127C, THR127D, THR179C, THR179D, THR189C, THR189D, THR78C, THR78D, TRP186C, TRP186D, TRP213C, TRP213D, TYR112C, TYR112D, TYR124C, TYR124D, TYR178C, TYR178D, TYR183C, TYR183D, TYR216C, TYR216D, TYR277C, TYR277D, TYR314C, TYR314D, TYR384C, TYR384D, VAL133C, VAL133D, VAL176C, VAL176D, VAL182C, VAL182D, VAL310C, VAL310D, VAL356C, VAL356D, VAL381C, VAL381D, VAL52C, VAL52D, VAL74C, VAL74D, VAL76C, VAL76D, VAL82C, VAL82D, VAL90C, VAL90D