3QLJ

crystal structure of a short chain dehydrogenase from mycobacterium avium

• Total interactions analyzed: 15
• Total true interactions: 10
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 320
  • Norm. En. per Res.: -5.2944
• 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	-319.3374	-25.5086	-1363.4	-1708.2461	323	36	55	50118	7	74	83
A-C	-4.0088	0.0	-5.668	-9.6768	9	0	0	207	0	2	6
A-D	-19.4934	-9.2377	-63.9124	-92.6435	33	1	0	2238	0	7	9
B-D	-32.4594	-10.3977	-240.07	-282.9271	89	10	6	8099	5	30	19
C-D	-323.2143	-19.2928	-1351.71	-1694.2171	320	36	53	49183	9	72	83
C-E	0.0	0.0	-6.8979	-6.8979	19	0	0	322	0	7	11
C-F	0.0	-2.0978	-2.212	-4.3098	27	0	0	455	0	11	14
D-E	0.0	0.0	-4.9394	-4.9394	16	1	0	367	0	4	4
D-F	0.0	6.5866	-3.6491	2.9375	19	0	0	390	0	8	10
E-F	-296.6628	-41.848	-1333.53	-1672.0408	323	34	54	48993	9	73	81

Interface residues

• A-B: ALA110A, ALA110B, ALA119A, ALA122A, ALA122B, ALA130A, ALA130B, ALA135A, ALA135B, ALA136A, ALA136B, ALA137A, ALA137B, ALA160A, ALA160B, ALA173A, ALA173B, ALA174A, ALA174B, ALA176A, ALA176B, ALA179A, ALA179B, ALA186A, ALA186B, ALA187A, ALA187B, ALA198A, ALA198B, ALA21A, ALA21B, ALA225A, ALA225B, ALA227A, ALA227B, ALA243A, ALA243B, ALA25A, ALA25B, ALA261A, ALA261B, ALA265A, ALA265B, ALA274A, ALA274B, ALA279A, ALA279B, ALA286A, ALA286B, ALA28A, ALA28B, ALA292A, ALA292B, ALA301A, ALA301B, ALA75A, ALA75B, ARG107A, ARG107B, ARG133A, ARG133B, ARG140A, ARG140B, ARG191A, ARG191B, ARG206B, ARG259A, ARG259B, ARG275A, ARG275B, ARG293A, ARG293B, ASN111A, ASN111B, ASN155A, ASN155B, ASN170A, ASN170B, ASN197A, ASN197B, ASN230A, ASN230B, ASP118A, ASP118B, ASP224A, ASP224B, ASP245A, ASP245B, ASP271A, ASP271B, ASP277A, ASP277B, ASP287A, ASP287B, ASP76A, ASP76B, ASP78A, ASP78B, GLN163A, GLN163B, GLN168A, GLN168B, GLN269A, GLN269B, GLU114A, GLU114B, GLU115A, GLU115B, GLU116A, GLU116B, GLU188A, GLU188B, GLU229A, GLU229B, GLU242A, GLU242B, GLU252A, GLU252B, GLU254A, GLU254B, GLU262A, GLU262B, GLU280A, GLU280B, GLU29A, GLU29B, GLY127A, GLY127B, GLY141A, GLY141B, GLY159A, GLY159B, GLY161A, GLY161B, GLY164A, GLY164B, GLY167A, GLY167B, GLY169A, GLY169B, GLY177A, GLY177B, GLY185A, GLY185B, GLY239A, GLY239B, GLY248A, GLY248B, GLY255A, GLY255B, GLY256A, GLY256B, GLY263A, GLY263B, GLY267A, GLY267B, GLY273A, GLY273B, GLY282A, GLY282B, GLY290A, GLY290B, GLY2A, GLY2B, GLY300A, GLY300B, HIS124A, HIS124B, HIS128A, HIS128B, HIS134A, HIS134B, HIS266A, HIS266B, ILE109A, ILE109B, ILE121A, ILE121B, ILE153A, ILE153B, ILE178A, ILE178B, ILE258A, ILE258B, ILE270A, ILE270B, LEU125A, LEU125B, LEU162A, LEU162B, LEU181A, LEU181B, LEU183A, LEU183B, LEU234A, LEU234B, LEU238A, LEU238B, LEU281A, LEU281B, LEU288A, LEU288B, LEU289A, LEU289B, LYS126A, LYS126B, LYS175A, LYS175B, LYS249A, LYS249B, LYS257A, LYS257B, LYS272A, LYS272B, LYS291A, LYS291B, MET108A, MET108B, MET132A, MET132B, MET189A, MET189B, MET1A, MET1B, MET226A, PHE117A, PHE117B, PHE129A, PHE129B, PHE223A, PHE223B, PHE251A, PHE251B, PHE26A, PHE26B, PRO228A, PRO228B, PRO233A, PRO233B, PRO268A, PRO268B, PRO278A, PRO278B, PRO283A, PRO283B, PRO294A, PRO294B, PRO295A, PRO295B, PRO297A, PRO297B, SER113A, SER113B, SER158A, SER158B, SER165A, SER165B, SER172A, SER172B, SER232A, SER232B, SER240A, SER240B, THR112A, THR112B, THR131A, THR131B, THR180A, THR180B, THR182A, THR182B, THR247A, THR247B, TRP139A, TRP139B, TRP237A, TRP237B, TRP264A, TRP264B, TRP276A, TRP276B, TRP77A, TRP77B, TYR138A, TYR138B, TYR171A, TYR171B, TYR192A, TYR192B, TYR299A, TYR299B, VAL166A, VAL166B, VAL184A, VAL184B, VAL196A, VAL196B, VAL231A, VAL231B, VAL235A, VAL235B, VAL236A, VAL236B, VAL246A, VAL246B, VAL250A, VAL250B, VAL253A, VAL253B, VAL260A, VAL260B, VAL284A, VAL284B, VAL285A, VAL285B, VAL296A, VAL296B, VAL298A, VAL298B, VAL3A, VAL3B, VAL4A, VAL4B
• A-C: ALA145A, ARG140C, GLU188C, GLY141A, GLY146A, LEU142A, LYS144A, LYS147A, TYR192C
• A-D: ALA110D, ALA145A, ARG105D, ARG107D, ARG133A, ARG140A, ARG191A, ARG204D, ASN111D, ASP106D, GLN168D, GLU116D, GLU188A, GLY141A, GLY146A, GLY167D, GLY169D, GLY300D, ILE109D, LEU142A, LYS144A, LYS147A, MET108D, SER143A, SER165D, THR112D, THR208D, THR210D, TRP139A, TYR192A, VAL104D, VAL149A, VAL166D
• B-D: ALA101B, ALA110B, ALA119B, ALA160B, ALA200B, ALA203B, ALA203D, ALA213D, ALA225B, ALA225D, ALA227B, ALA227D, ALA301B, ALA62D, ALA63D, ARG105B, ARG107B, ARG204B, ARG204D, ARG206B, ARG206D, ARG20D, ASN100B, ASN111B, ASN170B, ASP106B, ASP224B, ASP224D, ASP58D, GLN163B, GLN168B, GLU114B, GLU115B, GLU116B, GLU209D, GLU214D, GLU252B, GLU254D, GLU59D, GLY102B, GLY159B, GLY161B, GLY164B, GLY167B, GLY169B, GLY17B, GLY300B, HIS124B, HIS128B, ILE103B, ILE109B, ILE178B, ILE18B, ILE38B, ILE60D, LEU162B, LEU24D, LYS175B, MET108B, MET207D, MET226B, MET226D, PHE212D, PHE223D, PRO201B, PRO228D, SER113B, SER157B, SER158B, SER165B, SER172B, SER202B, SER202D, SER55D, THR112B, THR156B, THR205B, THR205D, THR208D, THR210D, THR61D, TYR171B, TYR299B, VAL104B, VAL120B, VAL123B, VAL166B, VAL211D, VAL298B
• C-D: ALA110C, ALA110D, ALA119C, ALA119D, ALA122C, ALA122D, ALA130C, ALA130D, ALA135C, ALA135D, ALA136C, ALA136D, ALA137C, ALA137D, ALA160C, ALA160D, ALA173C, ALA173D, ALA174C, ALA174D, ALA176C, ALA176D, ALA179C, ALA179D, ALA186C, ALA186D, ALA187C, ALA187D, ALA198C, ALA198D, ALA21D, ALA225C, ALA225D, ALA227C, ALA227D, ALA243C, ALA243D, ALA25C, ALA25D, ALA261C, ALA261D, ALA265C, ALA265D, ALA274C, ALA274D, ALA279C, ALA279D, ALA286C, ALA286D, ALA28C, ALA28D, ALA292C, ALA292D, ALA301C, ALA301D, ALA75C, ALA75D, ARG107C, ARG107D, ARG133C, ARG133D, ARG140C, ARG140D, ARG191D, ARG259C, ARG259D, ARG275C, ARG275D, ARG293C, ARG293D, ASN111C, ASN111D, ASN155C, ASN155D, ASN170C, ASN170D, ASN197C, ASN197D, ASN230C, ASN230D, ASP118C, ASP118D, ASP224C, ASP224D, ASP245C, ASP245D, ASP271C, ASP271D, ASP277C, ASP277D, ASP287C, ASP287D, ASP76C, ASP76D, ASP78C, ASP78D, GLN163C, GLN163D, GLN168C, GLN168D, GLN269C, GLN269D, GLU114C, GLU114D, GLU115C, GLU115D, GLU116C, GLU116D, GLU188C, GLU188D, GLU229C, GLU229D, GLU242C, GLU242D, GLU252C, GLU252D, GLU254C, GLU254D, GLU262C, GLU262D, GLU280C, GLU280D, GLU29C, GLU29D, GLY127C, GLY127D, GLY141C, GLY141D, GLY159C, GLY159D, GLY161C, GLY161D, GLY164C, GLY164D, GLY167C, GLY167D, GLY169C, GLY169D, GLY177C, GLY177D, GLY185C, GLY185D, GLY239C, GLY239D, GLY248C, GLY248D, GLY255C, GLY255D, GLY256C, GLY256D, GLY263C, GLY263D, GLY267C, GLY267D, GLY273C, GLY273D, GLY282C, GLY282D, GLY290C, GLY290D, GLY2C, GLY2D, GLY300C, GLY300D, HIS124C, HIS124D, HIS128C, HIS128D, HIS134C, HIS134D, HIS266C, HIS266D, ILE109C, ILE109D, ILE121C, ILE121D, ILE153C, ILE153D, ILE178C, ILE178D, ILE258C, ILE258D, ILE270C, ILE270D, LEU125C, LEU125D, LEU162C, LEU162D, LEU181C, LEU181D, LEU183C, LEU183D, LEU234C, LEU234D, LEU238C, LEU238D, LEU281C, LEU281D, LEU288C, LEU288D, LEU289C, LEU289D, LYS126C, LYS126D, LYS175C, LYS175D, LYS249C, LYS249D, LYS257C, LYS257D, LYS272C, LYS272D, LYS291C, LYS291D, MET108C, MET108D, MET132C, MET132D, MET189C, MET189D, MET1C, PHE117C, PHE117D, PHE129C, PHE129D, PHE223C, PHE223D, PHE251C, PHE251D, PHE26C, PHE26D, PRO228D, PRO233C, PRO233D, PRO268C, PRO268D, PRO278C, PRO278D, PRO283C, PRO283D, PRO294C, PRO294D, PRO295C, PRO295D, PRO297C, PRO297D, SER113C, SER113D, SER157C, SER157D, SER158C, SER158D, SER165C, SER165D, SER172C, SER172D, SER232C, SER232D, SER240C, SER240D, THR112C, THR112D, THR131C, THR131D, THR180C, THR180D, THR182C, THR182D, THR247C, THR247D, TRP139C, TRP139D, TRP237C, TRP237D, TRP264C, TRP264D, TRP276C, TRP276D, TRP77C, TRP77D, TYR138C, TYR138D, TYR171C, TYR171D, TYR192C, TYR192D, TYR299C, TYR299D, VAL166C, VAL166D, VAL184C, VAL184D, VAL196C, VAL196D, VAL231C, VAL231D, VAL235C, VAL235D, VAL236C, VAL236D, VAL246C, VAL246D, VAL250C, VAL250D, VAL253C, VAL253D, VAL260C, VAL260D, VAL284C, VAL284D, VAL285C, VAL285D, VAL296C, VAL296D, VAL298C, VAL298D, VAL3C, VAL3D, VAL4C, VAL4D
• C-E: ALA286E, ALA292E, ARG191C, ARG244C, ARG293C, ARG293E, ASP245C, GLY190C, GLY193C, GLY290E, LEU289E, LYS249C, LYS257E, LYS291E, PRO294E, PRO295E, THR195C, THR247C, VAL246C
• C-F: ALA265C, ALA274F, ALA292C, ARG244C, ARG293C, ASP245C, ASP245F, ASP271C, ASP271F, ASP287F, GLN269C, GLN269F, GLU280F, GLY267C, GLY273F, HIS266C, ILE270F, LEU288F, LYS249F, LYS272F, LYS291C, LYS291F, PRO268C, PRO268F, PRO283F, TRP276F, VAL284F
• D-E: ALA286D, ALA292D, ALA301E, ARG259E, ARG293D, ASP287D, GLU252E, GLY290D, LEU289D, LYS257E, LYS291D, PRO283D, PRO294D, PRO297E, TYR299E, VAL296E
• D-F: ALA292D, ARG259D, ARG293D, ASP271F, ASP287F, GLN269F, GLU262D, GLY267F, GLY290D, HIS266F, ILE270F, LYS257D, LYS291F, PRO268F, PRO283F, PRO294D, PRO295D, PRO297D, VAL296D
• E-F: ALA110E, ALA110F, ALA119E, ALA119F, ALA122E, ALA122F, ALA130E, ALA130F, ALA135E, ALA135F, ALA136E, ALA136F, ALA137E, ALA137F, ALA160E, ALA160F, ALA173E, ALA173F, ALA174E, ALA174F, ALA176E, ALA176F, ALA179E, ALA179F, ALA186E, ALA186F, ALA187E, ALA187F, ALA198E, ALA198F, ALA21E, ALA225E, ALA225F, ALA227E, ALA227F, ALA243E, ALA243F, ALA25E, ALA25F, ALA261E, ALA261F, ALA265E, ALA265F, ALA274E, ALA274F, ALA279E, ALA279F, ALA286E, ALA286F, ALA28E, ALA28F, ALA292E, ALA292F, ALA301E, ALA301F, ALA75E, ALA75F, ARG107E, ARG107F, ARG133E, ARG133F, ARG140E, ARG140F, ARG191E, ARG206E, ARG259E, ARG259F, ARG275E, ARG275F, ARG293E, ARG293F, ASN111E, ASN111F, ASN155E, ASN155F, ASN170E, ASN170F, ASN197E, ASN197F, ASN230E, ASN230F, ASP118E, ASP118F, ASP224E, ASP224F, ASP245E, ASP245F, ASP271E, ASP271F, ASP277E, ASP277F, ASP287E, ASP287F, ASP76E, ASP76F, ASP78E, ASP78F, GLN163E, GLN163F, GLN168E, GLN168F, GLN269E, GLN269F, GLU114E, GLU114F, GLU115E, GLU115F, GLU116E, GLU116F, GLU188E, GLU188F, GLU209E, GLU229E, GLU229F, GLU242E, GLU242F, GLU252E, GLU252F, GLU254E, GLU254F, GLU262E, GLU262F, GLU280E, GLU280F, GLU29E, GLU29F, GLY127E, GLY127F, GLY141E, GLY141F, GLY159E, GLY159F, GLY161E, GLY161F, GLY164E, GLY164F, GLY167E, GLY167F, GLY169E, GLY169F, GLY177E, GLY177F, GLY185E, GLY185F, GLY239E, GLY239F, GLY248E, GLY248F, GLY255E, GLY255F, GLY256E, GLY256F, GLY263E, GLY263F, GLY267E, GLY267F, GLY273E, GLY273F, GLY282E, GLY282F, GLY290E, GLY290F, GLY2E, GLY2F, GLY300E, GLY300F, HIS124E, HIS124F, HIS128E, HIS128F, HIS134E, HIS134F, HIS266E, HIS266F, ILE109E, ILE109F, ILE121E, ILE121F, ILE153E, ILE153F, ILE178E, ILE178F, ILE258E, ILE258F, ILE270E, ILE270F, LEU125E, LEU125F, LEU162E, LEU162F, LEU181E, LEU181F, LEU183E, LEU183F, LEU234E, LEU234F, LEU238E, LEU238F, LEU281E, LEU281F, LEU288E, LEU288F, LEU289E, LEU289F, LYS126E, LYS126F, LYS175E, LYS175F, LYS249E, LYS249F, LYS257E, LYS257F, LYS272E, LYS272F, LYS291E, LYS291F, MET108E, MET108F, MET132E, MET132F, MET189E, MET189F, MET226E, PHE117E, PHE117F, PHE129E, PHE129F, PHE223E, PHE223F, PHE251E, PHE251F, PHE26E, PHE26F, PRO228E, PRO233E, PRO233F, PRO268E, PRO268F, PRO278E, PRO278F, PRO283E, PRO283F, PRO294E, PRO294F, PRO295E, PRO295F, PRO297E, PRO297F, SER113E, SER113F, SER157E, SER157F, SER158E, SER158F, SER165E, SER165F, SER172E, SER172F, SER232E, SER232F, SER240E, SER240F, THR112E, THR112F, THR131E, THR131F, THR180E, THR180F, THR182E, THR182F, THR210E, THR247E, THR247F, TRP139E, TRP139F, TRP237E, TRP237F, TRP264E, TRP264F, TRP276E, TRP276F, TRP77E, TRP77F, TYR138E, TYR138F, TYR171E, TYR171F, TYR192E, TYR192F, TYR299E, TYR299F, VAL166E, VAL166F, VAL184E, VAL184F, VAL196E, VAL196F, VAL231E, VAL231F, VAL235E, VAL235F, VAL236E, VAL236F, VAL246E, VAL246F, VAL250E, VAL250F, VAL253E, VAL253F, VAL260E, VAL260F, VAL284E, VAL284F, VAL285E, VAL285F, VAL296E, VAL296F, VAL298E, VAL298F, VAL3E, VAL3F, VAL4E, VAL4F