3CDB

thermodynamic and structure guided design of statin hmg-coa reductase inhibitors

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 378
  • Norm. En. per Res.: -4.1317
• Hub Node: A(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
A-B	-287.3655	-17.8479	-1256.58	-1561.7934	378	47	51	51036	8	34	43
A-C	0.0	17.0022	-129.341	-112.3388	70	2	12	6284	0	2	7
A-D	-68.3685	-81.3944	-304.475	-454.2379	146	14	22	13616	11	42	30
B-C	-85.6655	-93.8153	-316.312	-495.7928	145	16	22	13766	12	42	29
B-D	0.0	18.1218	-125.565	-107.4432	69	0	12	6214	0	1	6
C-D	-245.366	-7.6936	-1253.35	-1506.4095	381	43	52	50655	6	34	42

Interface residues

• A-B: ALA478A, ALA525A, ALA525B, ALA541A, ALA541B, ALA556A, ALA556B, ALA564A, ALA564B, ALA639A, ALA639B, ALA682A, ALA682B, ALA694A, ALA694B, ALA695A, ALA695B, ALA727A, ALA727B, ALA741A, ALA741B, ALA743A, ALA743B, ALA751A, ALA751B, ALA753A, ALA753B, ALA754A, ALA754B, ALA759A, ALA759B, ALA763A, ALA763B, ALA768A, ALA768B, ALA769A, ALA769B, ALA816A, ALA816B, ALA856A, ALA856B, ALA858A, ALA858B, ALA859A, ALA859B, ARG495A, ARG495B, ARG496A, ARG496B, ARG515B, ARG568B, ARG571B, ARG590A, ARG590B, ARG595A, ARG595B, ARG641A, ARG641B, ARG646A, ARG646B, ASN518A, ASN518B, ASN529A, ASN529B, ASN567A, ASN567B, ASN642A, ASN642B, ASN658A, ASN658B, ASN686A, ASN686B, ASN697A, ASN697B, ASN732A, ASN732B, ASN734A, ASN734B, ASN736A, ASN736B, ASN750A, ASN750B, ASN755A, ASN755B, ASN771A, ASN771B, ASN776A, ASN776B, ASN810A, ASN810B, ASP516A, ASP516B, ASP690A, ASP690B, ASP767A, ASP767B, CYS526A, CYS526B, CYS527A, CYS527B, CYS561A, CYS561B, CYS688A, CYS688B, CYS764A, CYS764B, CYS777A, CYS777B, CYS817A, CYS817B, GLN510A, GLN510B, GLN552A, GLN552B, GLN679A, GLN679B, GLN766A, GLN766B, GLN770A, GLN770B, GLN814A, GLN814B, GLN815A, GLN815B, GLN819A, GLN819B, GLN824A, GLN824B, GLU505A, GLU505B, GLU528A, GLU528B, GLU550A, GLU550B, GLU559A, GLU559B, GLU665A, GLU665B, GLU726A, GLU726B, GLU730A, GLU730B, GLU850A, GLU850B, GLY524A, GLY524B, GLY532A, GLY532B, GLY539A, GLY539B, GLY542A, GLY542B, GLY560A, GLY560B, GLY591A, GLY591B, GLY640A, GLY640B, GLY685A, GLY685B, GLY739A, GLY739B, GLY744A, GLY744B, GLY747A, GLY747B, GLY748A, GLY748B, GLY765A, GLY765B, GLY773A, GLY773B, GLY806A, GLY806B, GLY807A, GLY807B, GLY808A, GLY808B, GLY822A, GLY822B, GLY860A, GLY860B, HIS635A, HIS635B, HIS752A, HIS752B, HIS861A, HIS861B, ILE531A, ILE531B, ILE536A, ILE536B, ILE638A, ILE638B, ILE680A, ILE680B, ILE696A, ILE696B, ILE699A, ILE699B, ILE729A, ILE729B, ILE733A, ILE733B, ILE746A, ILE746B, ILE756A, ILE756B, ILE760A, ILE760B, ILE762A, ILE762B, LEU498A, LEU498B, LEU499A, LEU499B, LEU503A, LEU503B, LEU509A, LEU509B, LEU512A, LEU512B, LEU521A, LEU521B, LEU562A, LEU562B, LEU643A, LEU643B, LEU681A, LEU681B, LEU737A, LEU737B, LEU811A, LEU811B, LEU812A, LEU812B, LEU818A, LEU818B, LEU821A, LEU821B, LEU853A, LEU853B, LEU857A, LEU857B, LYS474A, LYS502A, LYS502B, LYS662A, LYS662B, LYS691A, LYS691B, LYS692A, LYS692B, LYS735A, LYS735B, MET523A, MET523B, MET534A, MET534B, MET555A, MET555B, MET655A, MET655B, MET657A, MET657B, MET728A, MET728B, MET742A, MET742B, MET820A, MET820B, MET854A, MET854B, PHE551A, PHE551B, PRO513A, PRO513B, PRO535A, PRO535B, PRO537A, PRO537B, PRO543A, PRO543B, PRO554A, PRO554B, PRO592A, PRO592B, PRO693A, PRO693B, PRO813A, PRO813B, SER500A, SER500B, SER504A, SER504B, SER507A, SER507B, SER508A, SER508B, SER565A, SER565B, SER637A, SER637B, SER661B, SER684A, SER684B, SER740A, SER740B, SER745A, SER745B, SER774A, SER774B, SER775A, SER775B, THR557A, THR557B, THR558A, THR558B, THR566A, THR566B, THR689A, THR689B, THR758A, THR758B, THR779A, THR779B, THR809A, THR809B, TRP698A, TRP698B, TYR479A, TYR479B, TYR511A, TYR511B, TYR514A, TYR514B, TYR517A, TYR517B, TYR519A, TYR519B, TYR533A, TYR533B, TYR644A, TYR644B, TYR687A, TYR687B, TYR749A, TYR749B, TYR761A, TYR761B, VAL492A, VAL492B, VAL522A, VAL522B, VAL530A, VAL530B, VAL538A, VAL538B, VAL540A, VAL540B, VAL553A, VAL553B, VAL563A, VAL563B, VAL593A, VAL593B, VAL594A, VAL594B, VAL683A, VAL683B, VAL731A, VAL731B, VAL738A, VAL738B, VAL757A, VAL757B, VAL772A, VAL772B
• A-C: ALA695A, ALA695C, ALA741A, ALA741C, ALA743A, ALA743C, ALA783A, ASN732A, ASN732C, ASN734A, ASN734C, ASN736A, ASN736C, ASN776A, ASN776C, ASN788A, ASN788C, CYS777A, CYS777C, GLU726A, GLU726C, GLU730A, GLU730C, GLU782A, GLU782C, GLY739A, GLY739C, GLY744A, GLY744C, GLY747A, GLY747C, GLY748A, GLY748C, ILE699A, ILE699C, ILE729A, ILE729C, ILE733A, ILE733C, ILE746A, ILE746C, ILE778A, ILE778C, LEU584A, LEU737A, LEU737C, LEU780A, LEU780C, MET742A, MET742C, MET781A, MET781C, MET797A, MET797C, PRO798A, PRO798C, SER740A, SER740C, SER745A, SER745C, THR779A, THR779C, THR796A, THR796C, TRP698A, TRP698C, TYR749A, TYR749C, VAL738A, VAL738C
• A-D: ALA579A, ALA579D, ALA585A, ALA585D, ALA599A, ALA599D, ALA603A, ALA603D, ALA607A, ALA607D, ALA639A, ALA639D, ALA694A, ALA694D, ALA695A, ALA695D, ALA710A, ALA710D, ALA783A, ALA783D, ARG582A, ARG582D, ARG595A, ARG595D, ARG598A, ARG598D, ARG641A, ARG641D, ARG646A, ARG646D, ARG840A, ASN642A, ASN642D, ASN697A, ASN697D, ASN788A, ASN788D, ASP547A, ASP547D, ASP601A, ASP601D, ASP790D, CYS600A, CYS600D, CYS708A, CYS708D, CYS795A, CYS795D, GLN632D, GLU604A, GLU604D, GLU610A, GLU610D, GLU700A, GLU700D, GLU709A, GLU709D, GLU782A, GLU782D, GLY576A, GLY576D, GLY577A, GLY578A, GLY640A, GLY640D, GLY701A, GLY701D, GLY744A, GLY744D, GLY785D, HIS635A, HIS635D, ILE638A, ILE638D, ILE696A, ILE696D, ILE699A, ILE699D, ILE712A, ILE746A, ILE746D, ILE778A, ILE778D, ILE793A, ILE793D, LEU584A, LEU584D, LEU596A, LEU596D, LEU634A, LEU643A, LEU643D, LEU737A, LEU737D, LEU780A, LEU780D, LYS606A, LYS606D, LYS633A, LYS633D, MET781A, MET781D, MET797A, MET797D, MET847A, PRO597A, PRO597D, PRO798A, PRO798D, SER580A, SER580D, SER581A, SER581D, SER602A, SER602D, SER637A, SER637D, SER705A, SER705D, SER784A, SER784D, SER794A, SER794D, THR636A, THR636D, THR779A, THR779D, THR796A, THR796D, TRP698A, TRP698D, TYR644A, TYR644D, TYR687A, TYR687D, TYR792A, TYR792D, VAL583A, VAL583D, VAL605D, VAL706A, VAL706D, VAL707A, VAL707D, VAL711A, VAL711D
• B-C: ALA579B, ALA579C, ALA585B, ALA585C, ALA599B, ALA599C, ALA603B, ALA603C, ALA607B, ALA607C, ALA639B, ALA639C, ALA694B, ALA694C, ALA695B, ALA695C, ALA710B, ALA710C, ALA783B, ALA783C, ARG582B, ARG582C, ARG595B, ARG595C, ARG598B, ARG598C, ARG641B, ARG641C, ARG646B, ARG646C, ARG840C, ASN642B, ASN642C, ASN697B, ASN697C, ASP547B, ASP547C, ASP601B, ASP601C, CYS600B, CYS600C, CYS708B, CYS708C, CYS795B, CYS795C, GLN632B, GLU604B, GLU604C, GLU610B, GLU610C, GLU700B, GLU700C, GLU709B, GLU709C, GLU782B, GLU782C, GLY576B, GLY577B, GLY577C, GLY578B, GLY578C, GLY640B, GLY640C, GLY701B, GLY701C, GLY744B, GLY744C, GLY785C, HIS635B, HIS635C, ILE638B, ILE638C, ILE696B, ILE696C, ILE699B, ILE699C, ILE712B, ILE746B, ILE746C, ILE778B, ILE778C, ILE793B, ILE793C, LEU584B, LEU584C, LEU596B, LEU596C, LEU634B, LEU634C, LEU643B, LEU643C, LEU737B, LEU737C, LEU780B, LEU780C, LYS606B, LYS606C, LYS633B, LYS633C, MET797B, MET797C, MET847C, PRO597B, PRO597C, PRO713B, PRO798B, PRO798C, SER580B, SER580C, SER581B, SER581C, SER602B, SER602C, SER612C, SER637B, SER637C, SER705B, SER705C, SER784B, SER784C, SER794B, SER794C, THR611C, THR636B, THR636C, THR779B, THR779C, THR796B, THR796C, TRP698B, TRP698C, TYR644B, TYR644C, TYR687B, TYR687C, TYR792B, TYR792C, VAL583B, VAL583C, VAL706B, VAL706C, VAL707B, VAL707C, VAL711B, VAL711C
• B-D: ALA695B, ALA695D, ALA741B, ALA741D, ALA743B, ALA743D, ASN732B, ASN732D, ASN734B, ASN734D, ASN736B, ASN736D, ASN776B, ASN776D, ASN788B, ASN788D, CYS777B, CYS777D, GLU726B, GLU726D, GLU730B, GLU730D, GLU782B, GLU782D, GLY739B, GLY739D, GLY744B, GLY744D, GLY747B, GLY747D, GLY748B, GLY748D, ILE696B, ILE699B, ILE699D, ILE729B, ILE729D, ILE733B, ILE733D, ILE746B, ILE746D, ILE778B, ILE778D, LEU737B, LEU737D, LEU780B, LEU780D, MET742B, MET742D, MET781B, MET781D, MET797B, MET797D, PRO798B, PRO798D, SER740B, SER740D, SER745B, SER745D, THR779B, THR779D, THR796B, THR796D, TRP698B, TRP698D, TYR749B, TYR749D, VAL738B, VAL738D
• C-D: ALA525C, ALA525D, ALA541C, ALA541D, ALA556C, ALA556D, ALA564C, ALA564D, ALA639C, ALA639D, ALA682C, ALA682D, ALA694C, ALA694D, ALA695C, ALA695D, ALA727C, ALA727D, ALA741C, ALA741D, ALA743C, ALA743D, ALA751C, ALA751D, ALA753C, ALA753D, ALA754C, ALA754D, ALA759C, ALA759D, ALA763C, ALA763D, ALA768C, ALA768D, ALA769C, ALA769D, ALA816C, ALA816D, ALA856C, ALA856D, ALA858C, ALA858D, ALA859C, ALA859D, ARG495C, ARG495D, ARG496C, ARG496D, ARG515C, ARG568C, ARG568D, ARG571C, ARG590C, ARG590D, ARG595C, ARG595D, ARG641C, ARG641D, ARG646C, ARG646D, ASN518C, ASN518D, ASN529C, ASN529D, ASN567C, ASN567D, ASN642C, ASN642D, ASN658C, ASN658D, ASN686C, ASN686D, ASN697C, ASN697D, ASN732C, ASN732D, ASN734C, ASN734D, ASN736C, ASN736D, ASN750C, ASN750D, ASN755C, ASN755D, ASN771C, ASN771D, ASN776C, ASN776D, ASN810C, ASN810D, ASP516C, ASP516D, ASP690C, ASP690D, ASP767C, ASP767D, CYS526C, CYS526D, CYS527C, CYS527D, CYS561C, CYS561D, CYS570D, CYS688C, CYS688D, CYS764C, CYS764D, CYS777C, CYS777D, CYS817C, CYS817D, GLN510C, GLN510D, GLN552C, GLN552D, GLN679C, GLN679D, GLN766C, GLN766D, GLN770C, GLN770D, GLN814C, GLN814D, GLN815C, GLN815D, GLN819C, GLN819D, GLN824C, GLN824D, GLU505C, GLU505D, GLU528C, GLU528D, GLU550C, GLU550D, GLU559C, GLU559D, GLU665C, GLU665D, GLU726C, GLU726D, GLU730C, GLU730D, GLU850C, GLU850D, GLY524C, GLY524D, GLY532C, GLY532D, GLY539C, GLY539D, GLY542C, GLY542D, GLY560C, GLY560D, GLY591C, GLY591D, GLY640C, GLY640D, GLY685C, GLY685D, GLY739C, GLY739D, GLY744C, GLY744D, GLY747C, GLY747D, GLY748C, GLY748D, GLY765C, GLY765D, GLY773C, GLY773D, GLY806C, GLY806D, GLY807C, GLY807D, GLY808C, GLY808D, GLY822C, GLY822D, GLY860C, GLY860D, HIS635C, HIS635D, HIS752C, HIS752D, HIS861C, HIS861D, ILE531C, ILE531D, ILE536C, ILE536D, ILE638C, ILE638D, ILE680C, ILE680D, ILE696C, ILE696D, ILE699C, ILE699D, ILE729C, ILE729D, ILE733C, ILE733D, ILE746C, ILE746D, ILE756C, ILE756D, ILE760C, ILE760D, ILE762C, ILE762D, ILE778C, LEU498C, LEU498D, LEU499C, LEU499D, LEU503C, LEU503D, LEU509C, LEU509D, LEU512C, LEU512D, LEU521C, LEU521D, LEU562C, LEU562D, LEU643C, LEU643D, LEU681C, LEU681D, LEU737C, LEU737D, LEU811C, LEU811D, LEU812C, LEU812D, LEU818C, LEU818D, LEU821C, LEU821D, LEU853C, LEU853D, LEU857C, LEU857D, LYS474D, LYS501D, LYS502C, LYS502D, LYS691C, LYS691D, LYS692C, LYS692D, LYS735C, LYS735D, MET523C, MET523D, MET534C, MET534D, MET555C, MET555D, MET655C, MET655D, MET657C, MET657D, MET728C, MET728D, MET742C, MET742D, MET820C, MET820D, MET854C, MET854D, PHE551C, PHE551D, PRO506C, PRO506D, PRO513C, PRO513D, PRO535C, PRO535D, PRO537C, PRO537D, PRO543C, PRO543D, PRO554C, PRO554D, PRO592C, PRO592D, PRO693C, PRO693D, PRO813C, PRO813D, SER500C, SER500D, SER504C, SER504D, SER507C, SER507D, SER508C, SER508D, SER565C, SER565D, SER637C, SER637D, SER684C, SER684D, SER740C, SER740D, SER745C, SER745D, SER774C, SER774D, SER775C, SER775D, THR557C, THR557D, THR558C, THR558D, THR566C, THR566D, THR636C, THR636D, THR689C, THR689D, THR758C, THR758D, THR779C, THR779D, THR809C, THR809D, TRP698C, TRP698D, TYR511C, TYR511D, TYR514C, TYR514D, TYR517C, TYR517D, TYR519C, TYR519D, TYR533C, TYR533D, TYR644C, TYR644D, TYR687C, TYR687D, TYR749C, TYR749D, TYR761C, TYR761D, VAL492C, VAL492D, VAL522C, VAL522D, VAL530C, VAL530D, VAL538C, VAL538D, VAL540C, VAL540D, VAL553C, VAL553D, VAL563C, VAL563D, VAL593C, VAL593D, VAL594C, VAL594D, VAL683C, VAL683D, VAL731C, VAL731D, VAL738C, VAL738D, VAL757C, VAL757D, VAL772C, VAL772D, VAL823C