3S55

crystal structure of a putative short-chain dehydrogenase/reductase from mycobacterium abscessus bound to nad

• Total interactions analyzed: 28
• Total true interactions: 14
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 151
  • Norm. En. per Res.: -3.8758
• Hub Node: B(4)

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	-64.4405	-10.4784	-510.328	-585.2469	151	7	20	18940	0	14	26
A-C	0.0	1.1641	-71.941	-70.7769	41	1	3	3154	0	2	8
A-D	-72.6734	-49.3147	-382.366	-504.3541	134	15	9	15397	4	24	32
B-C	-76.5682	-52.4613	-390.532	-519.5615	138	20	9	15636	4	25	31
B-D	0.0	1.182	-74.1387	-72.9567	40	0	3	3208	0	2	8
B-E	0.0	4.5117	-38.7937	-34.282	48	0	0	1423	0	22	35
B-H	0.0	7.7519	-0.6434	7.1084	6	0	0	79	0	9	11
C-D	-60.6497	6.7824	-504.426	-558.2933	151	13	20	18762	0	14	26
E-F	-67.1848	-9.1767	-497.514	-573.8755	150	15	20	18757	0	14	26
E-G	0.0	1.1426	-72.6384	-71.4958	41	0	3	3185	0	2	8
E-H	-70.6797	-51.9138	-382.442	-505.0355	136	18	9	15705	4	25	33
F-G	-76.6023	-50.9179	-394.196	-521.7161	137	19	9	15740	5	25	31
F-H	0.0	0.0	-71.3534	-71.3534	41	0	3	3117	0	2	8
G-H	-66.6396	-4.8937	-507.626	-579.1593	151	12	20	18897	0	14	27

Interface residues

• A-B: ALA110A, ALA110B, ALA118A, ALA118B, ALA136A, ALA136B, ALA137A, ALA137B, ALA139A, ALA139B, ALA161A, ALA161B, ALA164A, ALA164B, ALA166A, ALA166B, ALA182A, ALA182B, ALA183A, ALA183B, ALA81A, ALA81B, ARG80A, ARG80B, ASN127A, ASN127B, ASN133A, ASN133B, ASN162A, ASN162B, ASP121A, ASP121B, ASP185A, ASP185B, ASP79A, CYS181A, CYS181B, GLN119A, GLN119B, GLN165A, GLN165B, GLU114A, GLU114B, GLU116A, GLU116B, GLU84A, GLU84B, GLY125A, GLY125B, GLY130A, GLY130B, GLY141A, GLY141B, GLY158A, GLY158B, GLY174A, GLY174B, GLY177A, GLY177B, GLY188A, GLY188B, GLY264A, GLY264B, HIS159A, HIS159B, HIS184A, HIS184B, ILE124A, ILE124B, ILE135A, ILE135B, ILE143A, ILE143B, ILE150A, ILE150B, ILE176A, ILE176B, ILE191A, ILE191B, ILE278A, ILE278B, LEU111A, LEU111B, LEU112A, LEU112B, LEU128A, LEU128B, LEU157A, LEU157B, LEU178A, LEU178B, LEU186A, LEU186B, LYS144A, LYS144B, LYS172A, LYS172B, LYS180A, LYS180B, LYS78A, LYS78B, MET142A, MET142B, PHE132A, PHE132B, PHE163A, PHE163B, PRO113A, PRO113B, PRO140A, PRO140B, SER117A, SER117B, SER160A, SER160B, SER167A, SER167B, SER170A, SER170B, SER171A, SER171B, THR129A, THR129B, THR131A, THR131B, THR134A, THR134B, THR179A, THR179B, TRP120A, TRP120B, TRP173A, TRP173B, TYR168A, TYR168B, TYR189A, TYR189B, VAL115A, VAL115B, VAL138A, VAL138B, VAL169A, VAL169B, VAL175A, VAL175B, VAL187A, VAL187B, VAL193A, VAL193B, VAL266A, VAL266B
• A-C: ALA161A, ALA161C, ALA275A, ALA275C, ARG276A, ARG276C, ASN162A, ASN162C, GLN237A, GLN237C, GLY158A, GLY158C, HIS159A, HIS159C, HIS235A, HIS235C, ILE176A, ILE176C, ILE278A, ILE278C, LEU157A, LEU157C, LEU236A, LEU236C, LYS180A, MET156A, MET156C, MET277A, MET277C, PHE163A, PHE163C, SER160A, SER160C, THR274A, THR274C, TRP173A, TRP173C, VAL169A, VAL169C, VAL266A, VAL266C
• A-D: ALA182A, ALA182D, ALA183A, ALA183D, ALA197A, ALA197D, ALA239A, ALA239D, ALA250A, ALA250D, ALA258A, ALA258D, ALA271A, ALA271D, ALA273A, ALA273D, ALA275A, ALA275D, ARG149A, ARG149D, ARG249A, ARG249D, ARG276A, ARG276D, ASN194A, ASN194D, ASP185A, ASP185D, ASP256A, ASP256D, ASP270A, ASP270D, CYS181A, CYS181D, GLN237A, GLN237D, GLU245A, GLU245D, GLU246A, GLU246D, GLU257A, GLU257D, GLY177A, GLY177D, GLY188A, GLY188D, GLY190A, GLY190D, GLY199A, GLY199D, GLY264A, GLY264D, GLY272A, GLY272D, HIS159A, HIS159D, HIS184A, HIS184D, HIS235A, HIS235D, HIS261A, HIS261D, ILE176A, ILE176D, ILE191A, ILE191D, ILE262A, ILE262D, ILE269A, ILE269D, ILE278A, ILE278D, LEU186A, LEU186D, LEU236A, LEU236D, LEU242A, LEU242D, LEU252A, LEU252D, LEU254A, LEU254D, LEU267A, LEU267D, LYS180A, LYS180D, LYS243A, LYS243D, MET277A, MET277D, PHE241A, PHE241D, PHE253A, PHE253D, PHE5A, PHE5D, PRO268A, PRO268D, SER259A, SER259D, SER260A, SER260D, THR179A, THR179D, THR192A, THR192D, THR248A, THR248D, THR263A, THR263D, THR265A, THR265D, THR274A, THR274D, TRP173A, TRP173D, TYR189A, TYR189D, TYR238A, TYR238D, VAL187A, VAL187D, VAL193A, VAL193D, VAL196A, VAL196D, VAL247A, VAL247D, VAL251A, VAL251D, VAL255A, VAL255D, VAL266A, VAL266D
• B-C: ALA182B, ALA182C, ALA183B, ALA183C, ALA197B, ALA239B, ALA239C, ALA250B, ALA250C, ALA258B, ALA258C, ALA271B, ALA271C, ALA273B, ALA273C, ALA275B, ALA275C, ALA3C, ARG149B, ARG149C, ARG249B, ARG249C, ARG276B, ARG276C, ASN194B, ASN194C, ASP185B, ASP185C, ASP256B, ASP256C, ASP270B, ASP270C, CYS181B, CYS181C, GLN237B, GLN237C, GLU245B, GLU245C, GLU246B, GLU246C, GLU257B, GLU257C, GLY177B, GLY177C, GLY188B, GLY188C, GLY190B, GLY190C, GLY199B, GLY199C, GLY264B, GLY264C, GLY272B, GLY272C, HIS159B, HIS159C, HIS184B, HIS184C, HIS235B, HIS235C, HIS261B, HIS261C, ILE176B, ILE176C, ILE191B, ILE191C, ILE201B, ILE262B, ILE262C, ILE269B, ILE269C, ILE278B, ILE278C, LEU186B, LEU186C, LEU236B, LEU236C, LEU242B, LEU242C, LEU252B, LEU252C, LEU254B, LEU254C, LEU267B, LEU267C, LYS180B, LYS180C, LYS243B, LYS243C, MET277B, MET277C, PHE241B, PHE241C, PHE253B, PHE253C, PHE5B, PHE5C, PRO198C, PRO240B, PRO240C, PRO268B, PRO268C, SER259B, SER259C, SER260B, SER260C, THR179B, THR179C, THR192B, THR192C, THR248B, THR248C, THR263B, THR263C, THR265B, THR265C, THR274B, THR274C, TRP173B, TRP173C, TYR189B, TYR189C, TYR238B, TYR238C, VAL187B, VAL187C, VAL193B, VAL193C, VAL196B, VAL196C, VAL247B, VAL247C, VAL251B, VAL251C, VAL255B, VAL255C, VAL266B, VAL266C
• B-D: ALA161B, ALA161D, ALA275B, ALA275D, ARG276B, ARG276D, ASN162B, ASN162D, GLN237B, GLN237D, GLY158B, GLY158D, HIS159B, HIS159D, HIS235B, HIS235D, ILE176B, ILE176D, ILE278B, ILE278D, LEU157B, LEU157D, LEU236B, LEU236D, MET156B, MET156D, MET277B, MET277D, PHE163B, PHE163D, SER160B, SER160D, THR274B, THR274D, TRP173B, TRP173D, VAL169B, VAL169D, VAL266B, VAL266D
• B-E: ALA258E, ALA32B, ALA32E, ALA3E, ARG145B, ARG145E, ARG149E, ARG68B, ARG69B, ARG69E, ASN146B, ASN146E, ASP33B, ASP33E, ASP4B, ASP4E, ASP98B, GLU257B, GLU257E, GLU6B, GLU6E, GLY188B, GLY188E, GLY190B, GLY190E, GLY31B, GLY31E, GLY7B, GLY7E, GLY95B, GLY95E, GLY96B, GLY96E, HIS261E, ILE143B, ILE143E, LYS144B, LYS144E, LYS8B, LYS8E, MET142B, PHE5B, PHE5E, SER260E, TYR147B, TYR147E, TYR189B, TYR189E
• B-H: ALA239H, ALA88B, ASP92B, GLU245H, LYS144B, LYS243H
• C-D: ALA110C, ALA110D, ALA118C, ALA118D, ALA136C, ALA136D, ALA137C, ALA137D, ALA139C, ALA139D, ALA161C, ALA161D, ALA164C, ALA164D, ALA166C, ALA166D, ALA182C, ALA182D, ALA183C, ALA183D, ALA81C, ALA81D, ARG80C, ARG80D, ASN127C, ASN127D, ASN133C, ASN133D, ASN162C, ASN162D, ASP121C, ASP121D, ASP185C, ASP185D, ASP79D, CYS181C, CYS181D, GLN119C, GLN119D, GLN165C, GLN165D, GLU114C, GLU114D, GLU116C, GLU116D, GLU84C, GLU84D, GLY125C, GLY125D, GLY130C, GLY130D, GLY141C, GLY141D, GLY158C, GLY158D, GLY174C, GLY174D, GLY177C, GLY177D, GLY188C, GLY188D, GLY264C, GLY264D, HIS159C, HIS159D, HIS184C, HIS184D, ILE124C, ILE124D, ILE135C, ILE135D, ILE143C, ILE143D, ILE150C, ILE150D, ILE176C, ILE176D, ILE191C, ILE191D, ILE278C, ILE278D, LEU111C, LEU111D, LEU112C, LEU112D, LEU128C, LEU128D, LEU157C, LEU157D, LEU178C, LEU178D, LEU186C, LEU186D, LYS144D, LYS172C, LYS172D, LYS180C, LYS180D, LYS78C, LYS78D, MET142C, MET142D, PHE132C, PHE132D, PHE163C, PHE163D, PRO113C, PRO113D, PRO140C, PRO140D, SER117C, SER117D, SER154C, SER160C, SER160D, SER167C, SER167D, SER170C, SER170D, SER171C, SER171D, THR129C, THR129D, THR131C, THR131D, THR134C, THR134D, THR179C, THR179D, TRP120C, TRP120D, TRP173C, TRP173D, TYR168C, TYR168D, TYR189C, TYR189D, VAL115C, VAL115D, VAL138C, VAL138D, VAL169C, VAL169D, VAL175C, VAL175D, VAL187C, VAL187D, VAL193C, VAL193D, VAL266C, VAL266D
• E-F: ALA110E, ALA110F, ALA118E, ALA118F, ALA136E, ALA136F, ALA137E, ALA137F, ALA139E, ALA139F, ALA161E, ALA161F, ALA164E, ALA164F, ALA166E, ALA166F, ALA182E, ALA182F, ALA183E, ALA183F, ALA81E, ALA81F, ARG80E, ARG80F, ASN127E, ASN127F, ASN133E, ASN133F, ASN162E, ASN162F, ASP121E, ASP121F, ASP185E, ASP185F, ASP79E, CYS181E, CYS181F, GLN119E, GLN119F, GLN165E, GLN165F, GLU114E, GLU114F, GLU116E, GLU116F, GLU84E, GLU84F, GLY125E, GLY125F, GLY130E, GLY130F, GLY141E, GLY141F, GLY158E, GLY158F, GLY174E, GLY174F, GLY177E, GLY177F, GLY188E, GLY188F, GLY264E, GLY264F, HIS159E, HIS159F, HIS184E, HIS184F, ILE124E, ILE124F, ILE135E, ILE135F, ILE143E, ILE143F, ILE150E, ILE150F, ILE176E, ILE176F, ILE191E, ILE191F, ILE278E, ILE278F, LEU111E, LEU111F, LEU112E, LEU112F, LEU128E, LEU128F, LEU157E, LEU157F, LEU178E, LEU178F, LEU186E, LEU186F, LYS144E, LYS144F, LYS172E, LYS172F, LYS180E, LYS180F, LYS78E, LYS78F, MET142E, MET142F, PHE132E, PHE132F, PHE163E, PHE163F, PRO113E, PRO113F, PRO140E, PRO140F, SER117E, SER117F, SER160E, SER160F, SER167E, SER167F, SER170E, SER170F, SER171E, SER171F, THR129E, THR129F, THR131E, THR131F, THR134E, THR179E, THR179F, TRP120E, TRP120F, TRP173E, TRP173F, TYR168E, TYR168F, TYR189E, TYR189F, VAL115E, VAL115F, VAL138E, VAL138F, VAL169E, VAL169F, VAL175E, VAL175F, VAL187E, VAL187F, VAL193E, VAL193F, VAL266E, VAL266F
• E-G: ALA161E, ALA161G, ALA275E, ALA275G, ARG276E, ARG276G, ASN162E, ASN162G, GLN237E, GLN237G, GLY158E, GLY158G, HIS159E, HIS159G, HIS235E, HIS235G, ILE176E, ILE176G, ILE278E, ILE278G, LEU157E, LEU157G, LEU236E, LEU236G, LYS180G, MET156E, MET156G, MET277E, MET277G, PHE163E, PHE163G, SER160E, SER160G, THR274E, THR274G, TRP173E, TRP173G, VAL169E, VAL169G, VAL266E, VAL266G
• E-H: ALA182E, ALA182H, ALA183E, ALA183H, ALA197E, ALA197H, ALA239E, ALA239H, ALA250E, ALA250H, ALA258E, ALA258H, ALA271E, ALA271H, ALA273E, ALA273H, ALA275E, ALA275H, ARG149E, ARG149H, ARG249E, ARG249H, ARG276E, ARG276H, ASN194E, ASN194H, ASP185E, ASP185H, ASP256E, ASP256H, ASP270E, ASP270H, CYS181E, CYS181H, GLN237E, GLN237H, GLU245E, GLU245H, GLU246E, GLU246H, GLU257E, GLU257H, GLY177E, GLY177H, GLY188E, GLY188H, GLY190E, GLY190H, GLY199E, GLY199H, GLY264E, GLY264H, GLY272E, GLY272H, HIS159E, HIS159H, HIS184E, HIS184H, HIS235E, HIS235H, HIS261E, HIS261H, ILE176E, ILE176H, ILE191E, ILE191H, ILE262E, ILE262H, ILE269E, ILE269H, ILE278E, ILE278H, LEU186E, LEU186H, LEU236E, LEU236H, LEU242E, LEU242H, LEU252E, LEU252H, LEU254E, LEU254H, LEU267E, LEU267H, LYS180E, LYS180H, LYS243E, LYS243H, MET277E, MET277H, PHE241E, PHE241H, PHE253E, PHE253H, PHE5E, PHE5H, PRO198H, PRO240E, PRO268E, PRO268H, SER259E, SER259H, SER260E, SER260H, THR179E, THR179H, THR192E, THR192H, THR248E, THR248H, THR263E, THR263H, THR265E, THR265H, THR274E, THR274H, TRP173E, TRP173H, TYR189E, TYR189H, TYR238E, TYR238H, VAL187E, VAL187H, VAL193E, VAL193H, VAL196E, VAL196H, VAL247E, VAL247H, VAL251E, VAL251H, VAL255E, VAL255H, VAL266E, VAL266H
• F-G: ALA182F, ALA182G, ALA183F, ALA183G, ALA197F, ALA239F, ALA239G, ALA250F, ALA250G, ALA258F, ALA258G, ALA271F, ALA271G, ALA273F, ALA273G, ALA275F, ALA275G, ALA3G, ARG149F, ARG149G, ARG249F, ARG249G, ARG276F, ARG276G, ASN194F, ASN194G, ASP185F, ASP185G, ASP256F, ASP256G, ASP270F, ASP270G, CYS181F, CYS181G, GLN237F, GLN237G, GLU245F, GLU245G, GLU246F, GLU246G, GLU257F, GLU257G, GLY177F, GLY177G, GLY188F, GLY188G, GLY190F, GLY190G, GLY199F, GLY199G, GLY264F, GLY264G, GLY272F, GLY272G, HIS159F, HIS159G, HIS184F, HIS184G, HIS235F, HIS235G, HIS261F, HIS261G, ILE176F, ILE176G, ILE191F, ILE191G, ILE201G, ILE262F, ILE262G, ILE269F, ILE269G, ILE278F, ILE278G, LEU186F, LEU186G, LEU236F, LEU236G, LEU242F, LEU242G, LEU252F, LEU252G, LEU254F, LEU254G, LEU267F, LEU267G, LYS180F, LYS180G, LYS243F, LYS243G, MET277F, MET277G, PHE241F, PHE241G, PHE253F, PHE253G, PHE5F, PHE5G, PRO198G, PRO240G, PRO268F, PRO268G, SER259F, SER259G, SER260F, SER260G, THR179F, THR179G, THR192F, THR192G, THR248F, THR248G, THR263F, THR263G, THR265F, THR265G, THR274F, THR274G, TRP173F, TRP173G, TYR189F, TYR189G, TYR238F, TYR238G, VAL187F, VAL187G, VAL193F, VAL193G, VAL196F, VAL196G, VAL247F, VAL247G, VAL251F, VAL251G, VAL255F, VAL255G, VAL266F, VAL266G
• F-H: ALA161F, ALA161H, ALA275F, ALA275H, ARG276F, ARG276H, ASN162F, ASN162H, GLN237F, GLN237H, GLY158F, GLY158H, HIS159F, HIS159H, HIS235F, HIS235H, ILE176F, ILE176H, ILE278F, ILE278H, LEU157F, LEU157H, LEU236F, LEU236H, LYS180H, MET156F, MET156H, MET277F, MET277H, PHE163F, PHE163H, SER160F, SER160H, THR274F, THR274H, TRP173F, TRP173H, VAL169F, VAL169H, VAL266F, VAL266H
• G-H: ALA110G, ALA110H, ALA118G, ALA118H, ALA136G, ALA136H, ALA137G, ALA137H, ALA139G, ALA139H, ALA161G, ALA161H, ALA164G, ALA164H, ALA166G, ALA166H, ALA182G, ALA182H, ALA183G, ALA183H, ALA81G, ALA81H, ARG80G, ARG80H, ASN127G, ASN127H, ASN133G, ASN133H, ASN162G, ASN162H, ASP121G, ASP121H, ASP185G, ASP185H, ASP79G, CYS181G, CYS181H, GLN119G, GLN119H, GLN165G, GLN165H, GLU114G, GLU114H, GLU116G, GLU116H, GLU84G, GLU84H, GLY125G, GLY125H, GLY130G, GLY130H, GLY141G, GLY141H, GLY158G, GLY158H, GLY174G, GLY174H, GLY177G, GLY177H, GLY188G, GLY188H, GLY264G, GLY264H, HIS159G, HIS159H, HIS184G, HIS184H, ILE124G, ILE124H, ILE135G, ILE135H, ILE143G, ILE143H, ILE150G, ILE150H, ILE176G, ILE176H, ILE191G, ILE191H, ILE278G, ILE278H, LEU111G, LEU111H, LEU112G, LEU112H, LEU128G, LEU128H, LEU157G, LEU157H, LEU178G, LEU178H, LEU186G, LEU186H, LYS144G, LYS144H, LYS172G, LYS172H, LYS180G, LYS180H, LYS78G, LYS78H, MET142G, MET142H, PHE132G, PHE132H, PHE163G, PHE163H, PRO113G, PRO113H, PRO140G, PRO140H, SER117G, SER117H, SER154G, SER160G, SER160H, SER167G, SER167H, SER170G, SER170H, SER171G, SER171H, THR129G, THR129H, THR131G, THR131H, THR134H, THR179G, THR179H, TRP120G, TRP120H, TRP173G, TRP173H, TYR168G, TYR168H, TYR189G, TYR189H, VAL115G, VAL115H, VAL138G, VAL138H, VAL169G, VAL169H, VAL175G, VAL175H, VAL187G, VAL187H, VAL193G, VAL193H, VAL266G, VAL266H