1NVM

crystal structure of a bifunctional aldolase-dehydrogenase : sequestering a reactive and volatile intermediate

• Total interactions analyzed: 28
• Total true interactions: 9
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 148
  • Norm. En. per Res.: -4.7591
• 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	-124.212	-164.4601	-403.836	-692.5082	156	13	5	15732	16	41	33
A-C	-40.2674	-76.705	-346.438	-463.4104	153	7	21	15881	8	42	44
C-D	-134.1788	-176.8671	-408.236	-719.282	154	17	6	15603	15	42	33
C-F	-13.4302	-2.4002	-66.5146	-82.345	57	2	3	3472	1	12	11
D-E	-15.3098	-34.5208	-99.3834	-149.214	57	1	2	4013	1	17	14
D-F	0.0	0.0	-0.174	-0.174	5	0	0	36	0	1	1
E-F	-116.5784	-173.5273	-414.238	-704.3437	148	12	5	15829	14	42	34
E-G	-60.4056	-70.4862	-344.806	-475.6979	151	8	21	15702	10	41	45
G-H	-121.9816	-177.2505	-389.005	-688.2371	151	19	5	15538	16	41	34

Interface residues

• A-B: ALA119A, ALA153B, ALA157B, ALA164B, ALA170B, ALA194B, ALA201B, ALA333A, ALA338A, ALA81B, ARG169B, ARG208B, ARG265B, ARG319A, ARG320A, ARG66A, ASN171B, ASN199B, ASN259B, ASN61A, ASP120A, ASP173B, ASP209B, ASP250B, ASP327A, ASP331A, ASP335A, ASP53A, ASP69A, ASP98A, CYS116A, GLN124A, GLN154A, GLN245B, GLN246B, GLN248B, GLN26A, GLN325A, GLN56A, GLU118A, GLU154B, GLU174B, GLU177B, GLU202B, GLU276B, GLU326A, GLU71A, GLY165B, GLY167B, GLY262B, GLY323A, GLY324A, GLY54A, GLY57A, GLY63A, GLY65A, GLY92A, GLY94A, HIS115A, HIS125A, HIS151B, HIS25A, HIS318A, HIS51A, HIS67A, HIS97A, ILE146A, ILE155B, ILE159B, ILE172B, ILE195B, ILE196B, ILE197B, ILE206B, ILE252B, ILE260B, ILE300A, ILE329A, ILE93A, LEU157A, LEU205B, LEU214B, LEU258B, LEU263B, LEU269B, LEU275B, LEU334A, LEU336A, LEU337A, LEU55A, LEU89A, LEU90A, LEU99A, LYS123A, LYS162B, LYS191B, LYS193B, LYS244B, LYS270B, LYS304A, MET141A, MET142A, MET145A, MET198B, MET207B, MET321A, MET328A, PHE175B, PHE249B, PHE266B, PHE274B, PHE294A, PHE60A, PHE64A, PRO166B, PRO200B, PRO203B, PRO261B, PRO91A, SER122A, SER158B, SER160B, SER161B, SER215B, SER272B, SER58A, SER59A, SER80B, SER82B, SER95A, THR114A, THR117A, THR168B, THR176B, THR210B, THR271B, THR68A, TYR128A, TYR152B, TYR161A, TYR212B, TYR305A, TYR62A, TYR72A, VAL121A, VAL150B, VAL156B, VAL211B, VAL213B, VAL247B, VAL251B, VAL273B, VAL322A, VAL330A, VAL332A, VAL96A
• A-C: ALA174A, ALA174C, ALA210A, ALA210C, ALA215A, ALA215C, ALA228A, ALA228C, ALA237A, ALA237C, ALA244A, ALA244C, ALA246A, ALA246C, ALA263A, ALA263C, ALA264A, ALA264C, ALA288A, ALA288C, ARG181A, ARG181C, ARG248A, ARG248C, ARG269A, ARG269C, ARG274A, ARG274C, ARG277A, ARG277C, ARG280A, ARG280C, ARG320A, ASN178A, ASN178C, ASN204A, ASN204C, ASN211A, ASN211C, ASP179A, ASP179C, ASP262A, ASP262C, ASP265A, ASP265C, ASP266A, ASP266C, ASP279A, ASP279C, ASP311A, ASP311C, GLN272A, GLN272C, GLU217A, GLU217C, GLU240A, GLU240C, GLU247A, GLU247C, GLU281A, GLU281C, GLY173A, GLY173C, GLY208A, GLY208C, GLY250A, GLY250C, GLY284A, GLY284C, GLY286A, GLY286C, GLY289A, GLY289C, HIS144A, HIS144C, HIS203A, HIS203C, HIS253A, HIS253C, HIS318C, ILE213A, ILE213C, ILE243A, ILE243C, ILE267A, ILE267C, LEU205A, LEU205C, LEU207A, LEU207C, LEU239A, LEU239C, LEU249A, LEU249C, LEU257A, LEU257C, LEU260A, LEU260C, LEU283A, LEU283C, LEU285A, LEU285C, LEU310A, LEU310C, LEU313A, LEU313C, LYS308A, LYS308C, MET145C, MET175A, MET175C, MET177A, MET177C, MET261A, MET261C, PHE242A, PHE242C, PRO238A, PRO238C, PRO270A, PRO270C, PRO275A, PRO275C, SER176A, SER176C, SER206A, SER206C, SER212A, SER212C, THR259A, THR259C, THR282A, THR282C, TRP251A, TRP251C, TYR258A, TYR258C, TYR287A, TYR287C, VAL209A, VAL209C, VAL214A, VAL214C, VAL241A, VAL241C, VAL245A, VAL245C, VAL276A, VAL276C, VAL278A, VAL278C, VAL314A, VAL314C
• C-D: ALA119C, ALA153D, ALA157D, ALA164D, ALA170D, ALA194D, ALA201D, ALA333C, ALA338C, ALA81D, ARG169D, ARG208D, ARG24C, ARG319C, ARG320C, ARG66C, ASN171D, ASN199D, ASN259D, ASN61C, ASP120C, ASP173D, ASP209D, ASP250D, ASP327C, ASP331C, ASP335C, ASP53C, ASP69C, ASP98C, CYS116C, GLN124C, GLN154C, GLN245D, GLN246D, GLN248D, GLN26C, GLN325C, GLN56C, GLU118C, GLU154D, GLU174D, GLU177D, GLU202D, GLU276D, GLU326C, GLU71C, GLY165D, GLY167D, GLY262D, GLY323C, GLY324C, GLY54C, GLY57C, GLY63C, GLY65C, GLY92C, GLY94C, HIS115C, HIS125C, HIS151D, HIS25C, HIS318C, HIS51C, HIS67C, HIS97C, ILE146C, ILE155D, ILE159D, ILE172D, ILE195D, ILE196D, ILE197D, ILE206D, ILE252D, ILE260D, ILE300C, ILE329C, ILE93C, LEU205D, LEU214D, LEU258D, LEU263D, LEU269D, LEU275D, LEU334C, LEU336C, LEU337C, LEU55C, LEU89C, LEU90C, LEU99C, LYS123C, LYS162D, LYS191D, LYS193D, LYS244D, LYS270D, LYS304C, MET142C, MET145C, MET198D, MET207D, MET321C, MET328C, PHE175D, PHE249D, PHE266D, PHE274D, PHE294C, PHE60C, PHE64C, PRO166D, PRO200D, PRO203D, PRO204D, PRO261D, PRO91C, SER122C, SER158D, SER160D, SER161D, SER215D, SER272D, SER58C, SER59C, SER80D, SER82D, SER95C, THR114C, THR117C, THR168D, THR176D, THR210D, THR271D, THR68C, TYR128C, TYR152D, TYR212D, TYR305C, TYR62C, TYR72C, VAL121C, VAL150D, VAL156D, VAL211D, VAL213D, VAL247D, VAL251D, VAL273D, VAL322C, VAL330C, VAL332C, VAL96C
• C-F: ALA102C, ALA105C, ALA106F, ALA107F, ALA129C, ALA75C, ALA77C, ALA83F, ALA89F, ARG108C, ARG130C, ARG92F, ASN101C, ASN126F, ASN128F, ASN131C, ASN87F, ASP102F, ASP98C, GLN104C, GLN56C, GLN84C, GLN86F, GLN93F, GLU120F, GLU71C, GLU74C, GLU88F, GLY106C, GLY109F, GLY123F, GLY133C, GLY78C, GLY97F, HIS121F, HIS84F, HIS97C, ILE108F, ILE98F, LEU100F, LEU125F, LEU132C, LEU70C, LEU90F, LEU91F, LEU99C, LYS100C, LYS124F, LYS181F, MET134C, PRO110F, PRO96F, THR68C, TYR103C, TYR128C, VAL185F, VAL85F
• D-E: ALA105E, ALA106D, ALA107D, ALA107E, ALA129E, ALA182D, ALA189D, ALA190D, ARG108E, ARG130E, ASN101E, ASN117D, ASN126D, ASN128D, ASN131E, ASP135E, CYS112D, GLN104E, GLN84E, GLU120D, GLU127E, GLU184D, GLU71E, GLU74E, GLY109D, GLY133E, GLY187D, GLY188D, GLY192D, HIS121D, HIS97E, ILE108D, ILE183D, ILE186D, LEU125D, LEU132E, LEU263D, LEU70E, LEU99E, LYS100E, LYS124D, LYS149D, LYS181D, LYS191D, MET134E, PRO110D, SER145D, SER180D, THR68E, TYR103E, TYR111D, TYR128E, VAL116D, VAL127D, VAL141D, VAL150D, VAL185D
• D-F: GLY262D, GLY262F, LEU263D, LYS149D, LYS181F
• E-F: ALA119E, ALA153F, ALA157F, ALA164F, ALA170F, ALA194F, ALA201F, ALA333E, ALA338E, ARG169F, ARG208F, ARG265F, ARG319E, ARG320E, ARG66E, ASN171F, ASN199F, ASN259F, ASN61E, ASP120E, ASP173F, ASP209F, ASP250F, ASP327E, ASP331E, ASP335E, ASP53E, ASP69E, ASP98E, CYS116E, GLN124E, GLN154E, GLN245F, GLN246F, GLN248F, GLN26E, GLN325E, GLN56E, GLU118E, GLU154F, GLU174F, GLU177F, GLU202F, GLU276F, GLU326E, GLU71E, GLY165F, GLY262F, GLY323E, GLY324E, GLY54E, GLY57E, GLY63E, GLY65E, GLY92E, GLY94E, HIS115E, HIS125E, HIS151F, HIS25E, HIS318E, HIS51E, HIS67E, HIS97E, ILE146E, ILE155F, ILE159F, ILE172F, ILE195F, ILE196F, ILE197F, ILE252F, ILE260F, ILE329E, ILE93E, LEU205F, LEU214F, LEU258F, LEU263F, LEU269F, LEU275F, LEU334E, LEU336E, LEU337E, LEU55E, LEU70E, LEU89E, LEU90E, LEU99E, LYS123E, LYS162F, LYS191F, LYS193F, LYS244F, LYS270F, LYS304E, MET141E, MET145E, MET198F, MET321E, MET328E, PHE175F, PHE249F, PHE266F, PHE274F, PHE294E, PHE60E, PHE64E, PRO166F, PRO200F, PRO203F, PRO261F, PRO91E, SER122E, SER158F, SER160F, SER161F, SER215F, SER272F, SER58E, SER59E, SER95E, THR114E, THR117E, THR168F, THR176F, THR210F, THR271F, THR68E, TYR128E, TYR152F, TYR161E, TYR212F, TYR305E, TYR62E, TYR72E, VAL121E, VAL150F, VAL156F, VAL211F, VAL213F, VAL247F, VAL251F, VAL273F, VAL322E, VAL330E, VAL332E, VAL96E
• E-G: ALA174E, ALA174G, ALA210E, ALA210G, ALA215E, ALA215G, ALA228E, ALA228G, ALA237E, ALA237G, ALA244E, ALA244G, ALA246E, ALA246G, ALA263E, ALA263G, ALA264E, ALA264G, ALA288E, ALA288G, ARG181E, ARG181G, ARG248E, ARG248G, ARG269E, ARG269G, ARG274E, ARG274G, ARG277E, ARG277G, ARG280E, ARG280G, ASN178E, ASN178G, ASN204E, ASN204G, ASN211E, ASN211G, ASP179E, ASP179G, ASP262E, ASP262G, ASP265E, ASP265G, ASP266E, ASP266G, ASP279E, ASP279G, ASP311E, ASP311G, GLN272E, GLN272G, GLU217E, GLU217G, GLU240E, GLU240G, GLU247E, GLU247G, GLU281E, GLU281G, GLY173E, GLY173G, GLY208E, GLY208G, GLY250E, GLY250G, GLY284E, GLY284G, GLY286E, GLY286G, GLY289E, GLY289G, HIS144E, HIS144G, HIS203E, HIS203G, HIS253E, HIS253G, ILE213E, ILE213G, ILE243E, ILE243G, ILE267E, ILE267G, LEU205E, LEU205G, LEU207E, LEU207G, LEU239E, LEU239G, LEU249E, LEU249G, LEU257E, LEU257G, LEU260E, LEU260G, LEU283E, LEU283G, LEU285E, LEU285G, LEU310E, LEU310G, LEU313E, LEU313G, LYS308E, LYS308G, MET175E, MET175G, MET177E, MET177G, MET261E, MET261G, PHE242E, PHE242G, PHE3E, PRO238E, PRO238G, PRO270E, PRO270G, PRO275E, PRO275G, SER176E, SER176G, SER206E, SER206G, SER212E, SER212G, THR259E, THR259G, THR282E, THR282G, TRP251E, TRP251G, TYR258E, TYR258G, TYR287E, TYR287G, VAL209E, VAL209G, VAL214E, VAL214G, VAL241E, VAL241G, VAL245E, VAL245G, VAL276E, VAL276G, VAL278E, VAL278G, VAL314E, VAL314G
• G-H: ALA119G, ALA153H, ALA157H, ALA164H, ALA170H, ALA194H, ALA201H, ALA333G, ALA338G, ARG169H, ARG208H, ARG265H, ARG319G, ARG320G, ARG66G, ASN171H, ASN199H, ASN259H, ASN61G, ASP120G, ASP173H, ASP209H, ASP250H, ASP327G, ASP331G, ASP335G, ASP53G, ASP69G, ASP98G, CYS116G, GLN124G, GLN154G, GLN245H, GLN246H, GLN248H, GLN26G, GLN325G, GLN56G, GLU118G, GLU154H, GLU174H, GLU177H, GLU202H, GLU276H, GLU326G, GLU71G, GLY165H, GLY192H, GLY262H, GLY323G, GLY324G, GLY54G, GLY57G, GLY63G, GLY65G, GLY92G, GLY94G, HIS115G, HIS125G, HIS151H, HIS25G, HIS318G, HIS51G, HIS67G, HIS97G, ILE146G, ILE155H, ILE159H, ILE172H, ILE195H, ILE196H, ILE197H, ILE206H, ILE252H, ILE260H, ILE329G, ILE93G, LEU205H, LEU214H, LEU258H, LEU263H, LEU269H, LEU275H, LEU334G, LEU336G, LEU337G, LEU55G, LEU89G, LEU90G, LEU99G, LYS123G, LYS162H, LYS191H, LYS193H, LYS244H, LYS270H, LYS304G, MET141G, MET145G, MET198H, MET321G, MET328G, PHE175H, PHE249H, PHE266H, PHE274H, PHE294G, PHE60G, PHE64G, PRO166H, PRO200H, PRO203H, PRO261H, PRO91G, SER122G, SER158H, SER160H, SER161H, SER180H, SER215H, SER272H, SER58G, SER59G, SER80H, SER82H, SER95G, THR114G, THR117G, THR168H, THR176H, THR210H, THR271H, THR68G, TYR128G, TYR152H, TYR212H, TYR305G, TYR62G, TYR72G, VAL121G, VAL150H, VAL156H, VAL211H, VAL213H, VAL247H, VAL251H, VAL273H, VAL322G, VAL330G, VAL332G, VAL96G