3SX2

crystal structure of a putative 3-ketoacyl-(acyl-carrier-protein) reductase from mycobacterium paratuberculosis in complex with nad

• Total interactions analyzed: 28
• Total true interactions: 14
• Strongest Interaction:
  • Chains: F-G
  • Int. Res.: 132
  • Norm. En. per Res.: -3.7346
• 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	-3.3077	-66.0628	-362.86	-432.2306	120	13	21	14683	5	26	31
A-C	0.0	0.0	-3.6917	-3.6917	24	0	0	370	0	1	2
A-D	-61.2831	-54.0932	-349.695	-465.0713	131	19	18	13461	4	18	10
B-C	-55.6514	-55.4471	-369.08	-480.1785	131	13	17	14190	4	18	10
B-D	0.0	0.0	-3.4057	-3.4057	24	0	0	382	0	1	2
C-D	-2.6806	-51.8124	-356.271	-410.7641	121	9	19	14264	4	26	32
C-E	0.0	5.2184	-0.3733	4.8451	9	0	0	87	0	5	11
C-H	0.0	0.0	-0.5875	-0.5875	4	0	0	50	0	3	2
E-F	-11.9948	-66.2745	-376.785	-455.0543	122	13	20	14911	5	26	31
E-G	0.0	0.0	-3.5991	-3.5991	20	0	0	341	0	0	1
E-H	-54.8498	-58.5185	-326.003	-439.3714	121	17	13	13090	4	17	7
F-G	-61.2576	-53.8802	-377.831	-492.9688	132	18	18	14479	4	18	10
F-H	0.0	0.0	-2.7225	-2.7225	17	0	0	245	0	0	1
G-H	-6.1153	-64.4332	-371.796	-442.3445	119	9	22	14659	5	26	32

Interface residues

• A-B: ALA158A, ALA158B, ALA161A, ALA161B, ALA166A, ALA166B, ALA175A, ALA175B, ALA176A, ALA176B, ALA188A, ALA188B, ALA226A, ARG185A, ARG185B, ARG82A, ARG82B, ARG84A, ARG84B, ASN127A, ASN127B, ASN189A, ASN189B, ASP117A, ASP117B, ASP118A, ASP118B, ASP125A, ASP125B, ASP167A, ASP167B, ASP83A, ASP83B, GLY116A, GLY116B, GLY119A, GLY119B, GLY130A, GLY130B, GLY159A, GLY159B, GLY162A, GLY162B, GLY164A, GLY164B, GLY169A, GLY169B, GLY172A, GLY172B, GLY179A, GLY179B, GLY182A, GLY182B, HIS121A, HIS121B, HIS133A, HIS133B, HIS178A, HIS178B, ILE124A, ILE124B, ILE135A, ILE135B, ILE139A, ILE139B, LEU128A, LEU128B, LEU160A, LEU160B, LEU183A, LEU183B, LEU190A, LEU190B, LEU191A, LEU191B, LEU274A, LEU274B, LYS136A, LYS136B, LYS177A, LYS177B, MET184A, MET184B, MET223A, PRO168A, PRO168B, SER157A, SER157B, SER165A, SER165B, SER170A, SER170B, THR129A, THR129B, THR266A, THR266B, TRP120A, TRP120B, TYR132A, TYR132B, TYR173A, TYR173B, TYR187A, TYR187B, VAL123A, VAL123B, VAL131A, VAL131B, VAL163A, VAL163B, VAL171A, VAL171B, VAL174A, VAL174B, VAL180A, VAL180B, VAL181A, VAL181B, VAL186A, VAL186B
• A-C: ALA161A, ALA161C, ALA232A, ALA236C, ASN235C, ASN275A, ASN275C, ASP228A, GLY162A, GLY162C, GLY234C, HIS178A, HIS178C, LEU160A, LEU160C, LEU274A, LEU274C, LYS276A, LYS276C, PHE273A, PHE273C, THR227A, VAL163A, VAL163C
• A-D: ALA188A, ALA188D, ALA192A, ALA192D, ALA236A, ALA236D, ALA243A, ALA243D, ALA248A, ALA248D, ALA250A, ALA250D, ALA252A, ALA252D, ALA259A, ALA259D, ALA271A, ALA271D, ARG185A, ARG185D, ARG197A, ARG197D, ARG260A, ARG260D, ARG30A, ARG30D, ASN189A, ASN189D, ASN199A, ASN199D, ASN235A, ASN235D, ASN249A, ASN249D, ASN275A, ASN275D, ASP246A, ASP246D, ASP257A, ASP257D, ASP270A, ASP270D, ASP34A, ASP34D, GLN194A, GLN194D, GLN258A, GLN258D, GLU240A, GLU240D, GLU245A, GLU245D, GLY148A, GLY148D, GLY149A, GLY149D, GLY193A, GLY193D, GLY264A, GLY264D, GLY272A, GLY272D, HIS202A, HIS202D, ILE196A, ILE196D, ILE262A, ILE262D, LEU183A, LEU183D, LEU190A, LEU190D, LEU191A, LEU191D, LEU242A, LEU242D, LEU254A, LEU254D, LEU267A, LEU267D, LEU274A, LEU274D, LYS276A, LYS276D, MET184A, MET184D, MET195A, MET195D, MET237A, MET237D, PHE273A, PHE273D, PRO238A, PRO238D, PRO244A, PRO244D, PRO268A, PRO268D, SER150A, SER204A, SER204D, SER256A, SER256D, THR263A, THR263D, THR266A, THR266D, TRP253A, TRP253D, TYR187A, TYR187D, TYR261A, TYR261D, VAL181A, VAL181D, VAL186A, VAL186D, VAL198A, VAL198D, VAL239A, VAL239D, VAL241A, VAL241D, VAL247A, VAL247D, VAL251A, VAL251D, VAL265A, VAL265D, VAL269A, VAL269D
• B-C: ALA188B, ALA188C, ALA192B, ALA192C, ALA236B, ALA236C, ALA243B, ALA243C, ALA248B, ALA248C, ALA250B, ALA250C, ALA252B, ALA252C, ALA259B, ALA259C, ALA271B, ALA271C, ARG185B, ARG185C, ARG197B, ARG197C, ARG260B, ARG260C, ARG30B, ARG30C, ASN189B, ASN189C, ASN199B, ASN199C, ASN235B, ASN235C, ASN249B, ASN249C, ASN275B, ASN275C, ASP246B, ASP246C, ASP257B, ASP257C, ASP270B, ASP270C, ASP34B, ASP34C, GLN194B, GLN194C, GLN258B, GLN258C, GLU240B, GLU240C, GLU245B, GLU245C, GLY148B, GLY148C, GLY149B, GLY149C, GLY193B, GLY193C, GLY264B, GLY264C, GLY272B, GLY272C, HIS202B, HIS202C, ILE196B, ILE196C, ILE201C, ILE262B, ILE262C, LEU183B, LEU183C, LEU190B, LEU190C, LEU191B, LEU191C, LEU242B, LEU242C, LEU254B, LEU254C, LEU267B, LEU267C, LEU274B, LEU274C, LYS276B, LYS276C, MET184B, MET184C, MET195B, MET195C, MET237B, MET237C, PHE273B, PHE273C, PRO203C, PRO238B, PRO238C, PRO244B, PRO244C, PRO268B, PRO268C, SER204B, SER204C, SER256B, SER256C, THR263B, THR263C, THR266B, THR266C, TRP253B, TRP253C, TYR187B, TYR187C, TYR261B, TYR261C, VAL181B, VAL181C, VAL186B, VAL186C, VAL198B, VAL198C, VAL239B, VAL239C, VAL241B, VAL241C, VAL247B, VAL247C, VAL251C, VAL265B, VAL265C, VAL269B, VAL269C
• B-D: ALA161B, ALA161D, ALA232D, ALA236B, ASN235B, ASN275B, ASN275D, ASP228D, GLY162B, GLY162D, GLY234B, HIS178B, HIS178D, LEU160B, LEU160D, LEU274B, LEU274D, LYS276B, LYS276D, PHE273B, THR227D, THR229D, VAL163B, VAL163D
• C-D: ALA158C, ALA158D, ALA161C, ALA161D, ALA166C, ALA166D, ALA175C, ALA175D, ALA176C, ALA176D, ALA188C, ALA188D, ALA226D, ARG185C, ARG185D, ARG82C, ARG82D, ARG84C, ARG84D, ASN127C, ASN127D, ASN189C, ASN189D, ASP117C, ASP117D, ASP118C, ASP118D, ASP125C, ASP125D, ASP167C, ASP167D, ASP83C, ASP83D, GLY116C, GLY116D, GLY130C, GLY130D, GLY159C, GLY159D, GLY162C, GLY162D, GLY164C, GLY164D, GLY169C, GLY169D, GLY172C, GLY172D, GLY179C, GLY179D, GLY182C, GLY182D, HIS121C, HIS121D, HIS133C, HIS133D, HIS178C, HIS178D, ILE124C, ILE124D, ILE135C, ILE135D, ILE139C, ILE139D, LEU128C, LEU128D, LEU160C, LEU160D, LEU183C, LEU183D, LEU190C, LEU190D, LEU191C, LEU191D, LEU274C, LEU274D, LYS136C, LYS136D, LYS177C, LYS177D, LYS222D, MET184C, MET184D, MET223D, PRO168C, PRO168D, SER157C, SER157D, SER165C, SER165D, SER170C, SER170D, THR129C, THR129D, THR266C, THR266D, TRP120C, TRP120D, TRP219C, TRP219D, TYR132C, TYR132D, TYR173C, TYR173D, TYR187C, TYR187D, VAL123C, VAL123D, VAL131C, VAL131D, VAL163C, VAL163D, VAL171C, VAL171D, VAL174C, VAL174D, VAL180C, VAL180D, VAL181C, VAL181D, VAL186C, VAL186D
• C-E: ALA243E, ARG217C, ASP69E, GLU218C, GLU240C, GLU245E, LYS65E, PRO238C, VAL239C
• C-H: ARG260H, GLU214C, GLU218C, TYR261H
• E-F: ALA158E, ALA158F, ALA161E, ALA161F, ALA166E, ALA166F, ALA175E, ALA175F, ALA176E, ALA176F, ALA188E, ALA188F, ALA226F, ARG185E, ARG185F, ARG82E, ARG82F, ARG84E, ARG84F, ASN127E, ASN127F, ASN189E, ASN189F, ASP117E, ASP117F, ASP118E, ASP118F, ASP125E, ASP125F, ASP167E, ASP167F, ASP83E, ASP83F, GLY116E, GLY116F, GLY119E, GLY119F, GLY130E, GLY130F, GLY159E, GLY159F, GLY162E, GLY162F, GLY164E, GLY164F, GLY169E, GLY169F, GLY172E, GLY172F, GLY179E, GLY179F, GLY182E, GLY182F, HIS121E, HIS121F, HIS133E, HIS133F, HIS178E, HIS178F, ILE124E, ILE124F, ILE135E, ILE135F, ILE139E, ILE139F, LEU128E, LEU128F, LEU160E, LEU160F, LEU183E, LEU183F, LEU190E, LEU190F, LEU191E, LEU191F, LEU274E, LEU274F, LYS136E, LYS136F, LYS177E, LYS177F, LYS222F, MET184E, MET184F, MET223F, PRO168E, PRO168F, SER157E, SER157F, SER165E, SER165F, SER170E, SER170F, THR129E, THR129F, THR266E, THR266F, TRP120E, TRP120F, TRP219F, TYR132E, TYR132F, TYR173E, TYR173F, TYR187E, TYR187F, VAL123E, VAL123F, VAL131E, VAL131F, VAL163E, VAL163F, VAL171E, VAL171F, VAL174E, VAL174F, VAL180E, VAL180F, VAL181E, VAL181F, VAL186E, VAL186F
• E-G: ALA161E, ALA161G, ALA232G, ASN275E, ASN275G, GLY162E, GLY162G, HIS178E, HIS178G, LEU160E, LEU160G, LEU274E, LEU274G, LYS276E, LYS276G, PHE273E, PHE273G, THR227G, VAL163E, VAL163G
• E-H: ALA188E, ALA188H, ALA192E, ALA192H, ALA236E, ALA243E, ALA243H, ALA248E, ALA248H, ALA250E, ALA250H, ALA252E, ALA252H, ALA259E, ALA259H, ALA271E, ALA271H, ARG185E, ARG185H, ARG197E, ARG197H, ARG260E, ARG260H, ARG30E, ARG30H, ASN189E, ASN189H, ASN199E, ASN199H, ASN235E, ASN249E, ASN249H, ASN275E, ASN275H, ASP246E, ASP246H, ASP257E, ASP257H, ASP270E, ASP270H, ASP34E, ASP34H, GLN194H, GLN258E, GLN258H, GLU240E, GLU245E, GLU245H, GLY148H, GLY149H, GLY193H, GLY264E, GLY264H, GLY272E, GLY272H, HIS202E, HIS202H, ILE196H, ILE201E, ILE201H, ILE262E, ILE262H, LEU183E, LEU183H, LEU190E, LEU190H, LEU191E, LEU191H, LEU242E, LEU242H, LEU254E, LEU254H, LEU267E, LEU267H, LEU274E, LEU274H, LYS276E, MET184E, MET184H, MET195E, MET195H, MET237E, PHE273E, PHE273H, PRO203E, PRO238E, PRO244E, PRO244H, PRO268E, PRO268H, SER204E, SER204H, SER256E, SER256H, THR263E, THR263H, THR266E, THR266H, TRP253E, TRP253H, TYR187E, TYR187H, TYR261E, TYR261H, VAL181E, VAL181H, VAL186E, VAL186H, VAL198E, VAL198H, VAL239E, VAL241E, VAL241H, VAL247E, VAL247H, VAL251E, VAL251H, VAL265E, VAL265H, VAL269E, VAL269H
• F-G: ALA188F, ALA188G, ALA192F, ALA192G, ALA236F, ALA236G, ALA243F, ALA243G, ALA248F, ALA248G, ALA250F, ALA250G, ALA252F, ALA252G, ALA259F, ALA259G, ALA271F, ALA271G, ARG185F, ARG185G, ARG197F, ARG197G, ARG260F, ARG260G, ARG30F, ARG30G, ASN189F, ASN189G, ASN199F, ASN199G, ASN235F, ASN235G, ASN249F, ASN249G, ASN275F, ASN275G, ASP246F, ASP246G, ASP257F, ASP257G, ASP270F, ASP270G, ASP34F, ASP34G, GLN194F, GLN194G, GLN258F, GLN258G, GLU240F, GLU240G, GLU245F, GLU245G, GLY148F, GLY148G, GLY149F, GLY149G, GLY193F, GLY193G, GLY264F, GLY264G, GLY272F, GLY272G, HIS202F, HIS202G, ILE196F, ILE196G, ILE201G, ILE262F, ILE262G, LEU183F, LEU183G, LEU190F, LEU190G, LEU191F, LEU191G, LEU242F, LEU242G, LEU254F, LEU254G, LEU267F, LEU267G, LEU274F, LEU274G, LYS276F, LYS276G, MET184F, MET184G, MET195F, MET195G, MET237F, MET237G, PHE273F, PHE273G, PRO203G, PRO238F, PRO238G, PRO244F, PRO244G, PRO268F, PRO268G, SER204F, SER204G, SER256F, SER256G, THR263F, THR263G, THR266F, THR266G, TRP253F, TRP253G, TYR187F, TYR187G, TYR261F, TYR261G, VAL181F, VAL181G, VAL186F, VAL186G, VAL198F, VAL198G, VAL239F, VAL239G, VAL241F, VAL241G, VAL247F, VAL247G, VAL251F, VAL251G, VAL265F, VAL265G, VAL269F, VAL269G
• F-H: ALA161F, ALA161H, ASN275F, ASN275H, GLY162F, GLY162H, HIS178F, HIS178H, LEU160F, LEU160H, LEU274F, LEU274H, LYS276F, PHE273H, THR229F, VAL163F, VAL163H
• G-H: ALA158G, ALA158H, ALA161G, ALA161H, ALA166G, ALA166H, ALA175G, ALA175H, ALA176G, ALA176H, ALA188G, ALA188H, ALA226G, ARG185G, ARG185H, ARG82G, ARG82H, ARG84G, ARG84H, ASN127G, ASN127H, ASN189G, ASN189H, ASP117G, ASP117H, ASP118G, ASP118H, ASP125G, ASP125H, ASP167G, ASP167H, ASP83G, ASP83H, GLY116G, GLY116H, GLY130G, GLY130H, GLY159G, GLY159H, GLY162G, GLY162H, GLY164G, GLY164H, GLY169G, GLY169H, GLY172G, GLY172H, GLY179G, GLY179H, GLY182G, GLY182H, HIS121G, HIS121H, HIS133G, HIS133H, HIS178G, HIS178H, ILE124G, ILE124H, ILE135G, ILE135H, ILE139G, ILE139H, LEU128G, LEU128H, LEU160G, LEU160H, LEU183G, LEU183H, LEU190G, LEU190H, LEU191G, LEU191H, LEU274G, LEU274H, LYS136G, LYS136H, LYS177G, LYS177H, MET184G, MET184H, MET223G, PRO168G, PRO168H, SER157G, SER157H, SER165G, SER165H, SER170G, SER170H, THR129G, THR129H, THR266G, THR266H, TRP120G, TRP120H, TRP219G, TYR132G, TYR132H, TYR173G, TYR173H, TYR187G, TYR187H, VAL123G, VAL123H, VAL131G, VAL131H, VAL163G, VAL163H, VAL171G, VAL171H, VAL174G, VAL174H, VAL180G, VAL180H, VAL181G, VAL181H, VAL186G, VAL186H