3A28

crystal structure of l-2,3-butanediol dehydrogenase

• Total interactions analyzed: 28
• Total true interactions: 15
• Strongest Interaction:
  • Chains: C-B
  • Int. Res.: 139
  • Norm. En. per Res.: -3.518
• Hub Node: A(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
C-D	-87.1143	47.2041	-482.181	-522.0912	149	18	20	19634	0	22	23
C-A	0.0	0.0	-21.463	-21.463	27	0	0	1197	0	0	0
C-B	-49.9492	0.0	-439.055	-489.0042	139	25	16	16313	0	4	13
D-A	-47.5164	0.0	-446.594	-494.1104	143	18	16	16427	0	4	13
D-B	0.0	0.0	-19.7092	-19.7092	26	0	0	1165	0	0	0
A-B	-83.2383	49.1201	-495.089	-529.2072	153	27	19	20319	0	22	23
A-E	0.0	-11.1841	-7.4706	-18.6546	18	1	0	444	1	14	13
A-F	0.0	0.0	-0.0066	-0.0066	3	0	0	5	0	0	2
A-H	-5.996	-4.674	-28.2099	-38.8799	22	3	0	1048	0	8	11
E-F	-78.1315	46.8778	-480.528	-511.7816	150	22	19	20007	0	22	22
E-G	0.0	0.0	-23.1253	-23.1253	27	0	0	1284	0	0	0
E-H	-45.4156	0.0	-430.579	-475.9946	144	31	15	16304	0	4	12
F-G	-34.7158	2.2553	-433.357	-465.8175	142	26	15	16359	0	4	13
F-H	0.0	0.0	-20.6699	-20.6699	27	0	0	1196	0	0	0
G-H	-79.0696	46.3078	-479.639	-512.4008	153	25	19	20005	0	21	23

Interface residues

• C-D: ALA122C, ALA122D, ALA123C, ALA123D, ALA143C, ALA143D, ALA144C, ALA144D, ALA153C, ALA153D, ALA160C, ALA160D, ALA167C, ALA167D, ALA168C, ALA168D, ALA169C, ALA169D, ALA173C, ALA173D, ALA66C, ARG125C, ARG125D, ARG162C, ARG162D, ASN258C, ASN258D, ASP104C, ASP104D, ASP128C, ASP128D, ASP64C, ASP64D, GLN107C, GLN107D, GLN121C, GLN121D, GLN146C, GLN146D, GLN166C, GLN166D, GLN170C, GLN170D, GLU102C, GLU102D, GLU103C, GLU103D, GLU171C, GLU171D, GLU99C, GLU99D, GLY119D, GLY147C, GLY147D, GLY163C, GLY163D, GLY246C, GLY246D, HIS177C, HIS177D, ILE108C, ILE108D, ILE120C, ILE120D, ILE136C, ILE136D, ILE142C, ILE142D, ILE145C, ILE145D, ILE150C, ILE150D, LEU105C, LEU105D, LEU151C, LEU151D, LEU164C, LEU164D, LEU172C, LEU172D, LEU256C, LEU256D, LEU97C, LEU97D, LEU98C, LEU98D, LYS106C, LYS106D, LYS126C, LYS158C, LYS158D, LYS175C, LYS175D, LYS65C, LYS65D, LYS95C, LYS95D, PHE114C, PHE114D, PHE117C, PHE117D, PHE118C, PHE118D, PHE148C, PHE148D, PHE159C, PHE159D, PRO149C, PRO149D, PRO174C, PRO174D, PRO96C, PRO96D, SER110C, SER110D, SER115C, SER115D, SER124C, SER124D, SER152C, SER152D, SER155C, SER155D, THR101C, THR101D, THR156C, THR156D, THR157C, THR157D, THR165C, THR165D, THR63C, THR63D, TYR109C, TYR109D, TYR154C, TYR154D, VAL100C, VAL100D, VAL113C, VAL113D, VAL116C, VAL116D, VAL161C, VAL161D, VAL179C, VAL179D, VAL248C, VAL248D
• C-A: ALA144A, ALA219A, ALA219C, ARG162A, ARG162C, ASN258A, ASN258C, GLN146A, GLN146C, GLY147A, GLY147C, GLY254A, GLY254C, ILE145A, ILE145C, LEU256A, LEU256C, MET255A, MET255C, PHE148A, PHE148C, PHE159A, PHE159C, PRO149A, PRO149C, TYR257A, TYR257C
• C-B: ALA167B, ALA167C, ALA168B, ALA169B, ALA169C, ALA173B, ALA173C, ALA183B, ALA183C, ALA219B, ALA219C, ALA230B, ALA230C, ARG162B, ARG162C, ARG222B, ARG222C, ASN180B, ASN180C, ASN240B, ASN240C, ASN242B, ASN242C, ASN258B, ASN258C, ASP228B, ASP228C, ASP252B, ASP252C, ASP25B, ASP25C, GLN166B, GLN166C, GLN170B, GLN170C, GLN247B, GLN247C, GLU171B, GLU171C, GLU227B, GLU227C, GLU239B, GLU239C, GLY163B, GLY163C, GLY176B, GLY176C, GLY185B, GLY185C, GLY221B, GLY221C, GLY231B, GLY231C, GLY246B, GLY246C, GLY253B, GLY253C, GLY254B, GLY254C, HIS177B, HIS177C, ILE142B, ILE142C, ILE145B, ILE145C, ILE186B, ILE186C, ILE218B, ILE218C, LEU172B, LEU172C, LEU220B, LEU220C, LEU232B, LEU232C, LEU236B, LEU236C, LEU250B, LEU250C, LEU256B, LEU256C, LYS133B, LYS133C, LYS135B, LYS135C, LYS175B, LYS175C, LYS21B, LYS21C, MET249B, MET249C, MET255B, MET255C, PHE235B, PHE235C, PRO174B, PRO174C, PRO184B, PRO184C, PRO223B, PRO223C, SER215B, SER215C, SER217B, SER217C, SER224B, SER224C, SER234B, SER234C, SER238B, SER238C, SER241B, SER241C, THR165B, THR165C, THR178B, THR178C, THR245B, THR245C, TYR243B, TYR243C, TYR257B, TYR257C, VAL179B, VAL179C, VAL187B, VAL187C, VAL225B, VAL225C, VAL229B, VAL229C, VAL233B, VAL233C, VAL244B, VAL244C, VAL248B, VAL248C, VAL251B, VAL251C
• D-A: ALA167A, ALA167D, ALA168D, ALA169A, ALA169D, ALA173A, ALA173D, ALA181D, ALA183A, ALA183D, ALA219A, ALA219D, ALA230A, ALA230D, ARG162A, ARG162D, ARG222A, ARG222D, ASN180A, ASN180D, ASN240A, ASN240D, ASN242A, ASN242D, ASN258A, ASN258D, ASP228A, ASP228D, ASP252A, ASP252D, ASP25A, ASP25D, GLN166A, GLN166D, GLN170A, GLN170D, GLN247A, GLN247D, GLU171A, GLU171D, GLU227A, GLU227D, GLU239A, GLU239D, GLY163A, GLY163D, GLY176A, GLY176D, GLY185A, GLY185D, GLY188D, GLY221A, GLY221D, GLY231A, GLY231D, GLY246A, GLY246D, GLY253A, GLY253D, GLY254A, GLY254D, HIS177A, HIS177D, ILE142A, ILE142D, ILE145A, ILE145D, ILE186A, ILE186D, ILE218A, ILE218D, LEU172A, LEU172D, LEU220A, LEU220D, LEU232A, LEU232D, LEU236A, LEU236D, LEU250A, LEU250D, LEU256A, LEU256D, LYS133A, LYS133D, LYS135A, LYS135D, LYS175A, LYS175D, LYS21A, LYS21D, MET249A, MET249D, MET255A, MET255D, PHE211D, PHE235A, PHE235D, PRO174A, PRO174D, PRO184A, PRO184D, PRO223A, PRO223D, SER215A, SER215D, SER217A, SER217D, SER224A, SER224D, SER234A, SER234D, SER238A, SER238D, SER241A, SER241D, THR165A, THR165D, THR178A, THR178D, THR245A, THR245D, TYR182D, TYR243A, TYR243D, TYR257A, TYR257D, VAL179A, VAL179D, VAL187A, VAL187D, VAL225A, VAL225D, VAL229A, VAL229D, VAL233A, VAL233D, VAL244A, VAL244D, VAL248A, VAL248D, VAL251A, VAL251D
• D-B: ALA144D, ALA219B, ALA219D, ARG162B, ARG162D, ASN258B, ASN258D, GLN146B, GLN146D, GLY147B, GLY147D, GLY254D, ILE145B, ILE145D, LEU256B, LEU256D, MET255B, MET255D, PHE148B, PHE148D, PHE159B, PHE159D, PRO149B, PRO149D, TYR257B, TYR257D
• A-B: ALA122A, ALA122B, ALA123A, ALA123B, ALA143A, ALA143B, ALA144A, ALA144B, ALA153A, ALA153B, ALA160A, ALA160B, ALA167A, ALA167B, ALA168A, ALA168B, ALA169A, ALA169B, ALA173A, ALA173B, ALA66A, ALA66B, ARG125A, ARG125B, ARG162A, ARG162B, ASN138A, ASN138B, ASN258A, ASN258B, ASP104A, ASP104B, ASP128A, ASP128B, ASP64A, ASP64B, GLN107A, GLN107B, GLN121A, GLN121B, GLN146A, GLN146B, GLN166A, GLN166B, GLN170A, GLN170B, GLU102A, GLU102B, GLU103A, GLU103B, GLU171A, GLU171B, GLU99A, GLU99B, GLY119B, GLY147A, GLY147B, GLY163A, GLY163B, GLY246A, GLY246B, HIS177A, HIS177B, ILE108A, ILE108B, ILE120A, ILE120B, ILE136A, ILE136B, ILE142A, ILE142B, ILE145A, ILE145B, ILE150A, ILE150B, ILE202B, LEU105A, LEU105B, LEU151A, LEU151B, LEU164A, LEU164B, LEU172A, LEU172B, LEU256A, LEU256B, LEU97A, LEU97B, LEU98A, LEU98B, LYS106A, LYS106B, LYS126A, LYS158A, LYS158B, LYS175A, LYS175B, LYS65A, LYS65B, LYS95A, LYS95B, PHE114A, PHE114B, PHE117A, PHE117B, PHE118A, PHE118B, PHE148A, PHE148B, PHE159A, PHE159B, PRO149A, PRO149B, PRO174A, PRO174B, PRO96A, PRO96B, SER110A, SER110B, SER115A, SER115B, SER124A, SER124B, SER152A, SER152B, SER155A, SER155B, THR101A, THR101B, THR156A, THR156B, THR157A, THR157B, THR165A, THR165B, THR63A, THR63B, TYR109A, TYR109B, TYR154A, TYR154B, VAL100A, VAL100B, VAL113A, VAL113B, VAL116A, VAL116B, VAL161A, VAL161B, VAL179A, VAL179B, VAL248A, VAL248B
• A-E: ALA173E, ALA66A, ALA76A, ARG125A, ASP128A, ASP128E, ASP69A, ASP73A, GLU129A, GLU77A, GLY131E, GLY176E, LEU130A, LYS126A, LYS133E, LYS175E, PRO174E, TYR243E
• A-F: ASN203F, GLY204F, LYS54A
• A-H: ALA219H, ARG222H, ASP128A, ASP83A, GLU129A, GLU239A, GLY131A, GLY221H, ILE218H, LEU130A, LEU220H, LYS126A, LYS133A, LYS212H, LYS3A, PHE127A, PHE211H, PRO223H, SER215H, SER216H, SER2A, VAL132A
• E-F: ALA122E, ALA122F, ALA123E, ALA123F, ALA143E, ALA143F, ALA144E, ALA144F, ALA153E, ALA153F, ALA160E, ALA160F, ALA167E, ALA167F, ALA168E, ALA168F, ALA169E, ALA169F, ALA173E, ALA173F, ALA66E, ALA66F, ARG125E, ARG125F, ARG162E, ARG162F, ASN138E, ASN258E, ASN258F, ASP104E, ASP104F, ASP128E, ASP128F, ASP64E, ASP64F, GLN107E, GLN107F, GLN121E, GLN121F, GLN146E, GLN146F, GLN166E, GLN166F, GLN170E, GLN170F, GLU102E, GLU102F, GLU103E, GLU103F, GLU171E, GLU171F, GLU99E, GLU99F, GLY119F, GLY147E, GLY147F, GLY163E, GLY163F, GLY246F, HIS177E, HIS177F, ILE108E, ILE108F, ILE120E, ILE120F, ILE136E, ILE136F, ILE142E, ILE142F, ILE145E, ILE145F, ILE150E, ILE150F, ILE202F, LEU105E, LEU105F, LEU151E, LEU151F, LEU164E, LEU164F, LEU172E, LEU172F, LEU256E, LEU256F, LEU97E, LEU97F, LEU98E, LEU98F, LYS106E, LYS106F, LYS158E, LYS158F, LYS175E, LYS175F, LYS65E, LYS65F, LYS95E, LYS95F, PHE114E, PHE114F, PHE117E, PHE117F, PHE118E, PHE118F, PHE148E, PHE148F, PHE159E, PHE159F, PRO149E, PRO149F, PRO174E, PRO174F, PRO96E, PRO96F, SER110E, SER110F, SER115E, SER115F, SER124E, SER124F, SER152E, SER152F, SER155E, SER155F, THR101E, THR101F, THR156E, THR156F, THR157E, THR157F, THR165E, THR165F, THR63E, THR63F, TYR109E, TYR109F, TYR154E, TYR154F, VAL100E, VAL100F, VAL113E, VAL113F, VAL116E, VAL116F, VAL161E, VAL161F, VAL179E, VAL179F, VAL248E, VAL248F
• E-G: ALA144E, ALA144G, ALA219E, ALA219G, ARG162E, ARG162G, ASN258E, ASN258G, GLN146E, GLN146G, GLY147E, GLY147G, GLY254E, GLY254G, ILE145E, ILE145G, LEU256E, LEU256G, MET255E, MET255G, PHE148G, PHE159E, PHE159G, PRO149E, PRO149G, TYR257E, TYR257G
• E-H: ALA167E, ALA167H, ALA168E, ALA168H, ALA169E, ALA169H, ALA173E, ALA173H, ALA181E, ALA181H, ALA183E, ALA183H, ALA219E, ALA219H, ALA230E, ALA230H, ARG162E, ARG162H, ARG222E, ARG222H, ASN180E, ASN180H, ASN240E, ASN240H, ASN242E, ASN242H, ASN258E, ASN258H, ASP228E, ASP228H, ASP252E, ASP252H, ASP25E, ASP25H, GLN166E, GLN166H, GLN170E, GLN170H, GLN247E, GLN247H, GLU171E, GLU171H, GLU227E, GLU227H, GLU239E, GLU239H, GLY163E, GLY163H, GLY176E, GLY176H, GLY185E, GLY185H, GLY221E, GLY221H, GLY231E, GLY231H, GLY246E, GLY246H, GLY253E, GLY253H, GLY254E, GLY254H, HIS177E, HIS177H, ILE142E, ILE142H, ILE145E, ILE145H, ILE186E, ILE186H, ILE218E, ILE218H, LEU172E, LEU172H, LEU220E, LEU220H, LEU232E, LEU232H, LEU236E, LEU236H, LEU250E, LEU250H, LEU256E, LEU256H, LYS133E, LYS133H, LYS135E, LYS135H, LYS175E, LYS175H, LYS21E, LYS21H, MET249E, MET249H, MET255E, MET255H, PHE235E, PHE235H, PRO174E, PRO174H, PRO184E, PRO184H, PRO223E, PRO223H, SER215E, SER215H, SER217E, SER217H, SER224E, SER224H, SER234E, SER234H, SER238E, SER238H, SER241E, SER241H, THR165E, THR165H, THR178E, THR178H, THR245E, THR245H, TYR182E, TYR182H, TYR243E, TYR243H, TYR257E, TYR257H, VAL179E, VAL179H, VAL187E, VAL187H, VAL225E, VAL225H, VAL229E, VAL229H, VAL233E, VAL233H, VAL244E, VAL244H, VAL248E, VAL248H, VAL251E, VAL251H
• F-G: ALA167F, ALA167G, ALA168G, ALA169F, ALA169G, ALA173F, ALA173G, ALA181G, ALA183F, ALA183G, ALA219F, ALA219G, ALA230F, ALA230G, ARG162F, ARG162G, ARG222F, ARG222G, ASN180F, ASN180G, ASN240F, ASN240G, ASN242F, ASN242G, ASN258F, ASN258G, ASP228F, ASP228G, ASP252F, ASP252G, ASP25F, ASP25G, GLN166F, GLN166G, GLN170F, GLN170G, GLN247F, GLN247G, GLU171F, GLU171G, GLU227F, GLU227G, GLU239F, GLU239G, GLY163F, GLY163G, GLY176F, GLY176G, GLY185F, GLY185G, GLY188G, GLY221F, GLY221G, GLY231F, GLY231G, GLY246F, GLY246G, GLY253F, GLY253G, GLY254F, GLY254G, HIS177F, HIS177G, ILE142F, ILE142G, ILE145F, ILE145G, ILE186F, ILE186G, ILE218F, ILE218G, LEU172F, LEU172G, LEU220F, LEU220G, LEU232F, LEU232G, LEU236F, LEU236G, LEU250F, LEU250G, LEU256F, LEU256G, LYS133F, LYS133G, LYS135F, LYS135G, LYS175F, LYS175G, LYS21F, LYS21G, MET249F, MET249G, MET255F, MET255G, PHE235F, PHE235G, PRO174F, PRO174G, PRO184F, PRO184G, PRO223F, PRO223G, SER215F, SER215G, SER217F, SER217G, SER224F, SER224G, SER234F, SER234G, SER238F, SER238G, SER241F, SER241G, THR165F, THR165G, THR178F, THR178G, THR245F, THR245G, TYR182G, TYR243F, TYR243G, TYR257F, TYR257G, VAL179F, VAL179G, VAL187F, VAL187G, VAL225F, VAL225G, VAL229F, VAL229G, VAL233F, VAL233G, VAL244F, VAL244G, VAL248F, VAL248G, VAL251F, VAL251G
• F-H: ALA144H, ALA219F, ALA219H, ARG162F, ARG162H, ASN258F, ASN258H, GLN146F, GLN146H, GLY147F, GLY147H, GLY254F, GLY254H, ILE145F, ILE145H, LEU256F, LEU256H, MET255F, MET255H, PHE148F, PHE159F, PHE159H, PRO149F, PRO149H, SER217F, TYR257F, TYR257H
• G-H: ALA122G, ALA122H, ALA123G, ALA123H, ALA143G, ALA143H, ALA144G, ALA144H, ALA153G, ALA153H, ALA160G, ALA160H, ALA167G, ALA167H, ALA168G, ALA168H, ALA169G, ALA169H, ALA173G, ALA173H, ALA66G, ALA66H, ARG125G, ARG125H, ARG162G, ARG162H, ASN258G, ASN258H, ASP104G, ASP104H, ASP128G, ASP128H, ASP64G, ASP64H, GLN107G, GLN107H, GLN121G, GLN121H, GLN146G, GLN146H, GLN166G, GLN166H, GLN170G, GLN170H, GLN247H, GLU102G, GLU102H, GLU103G, GLU103H, GLU171G, GLU171H, GLU99G, GLU99H, GLY119G, GLY119H, GLY147G, GLY147H, GLY163G, GLY163H, GLY246G, GLY246H, HIS177G, HIS177H, ILE108G, ILE108H, ILE120G, ILE120H, ILE136G, ILE136H, ILE142G, ILE142H, ILE145G, ILE145H, ILE150G, ILE150H, ILE202G, LEU105G, LEU105H, LEU151G, LEU151H, LEU164G, LEU164H, LEU172G, LEU172H, LEU256G, LEU256H, LEU97G, LEU97H, LEU98G, LEU98H, LYS106G, LYS106H, LYS126G, LYS158G, LYS158H, LYS175G, LYS175H, LYS65G, LYS65H, LYS95G, LYS95H, PHE114G, PHE114H, PHE117G, PHE117H, PHE118G, PHE118H, PHE148G, PHE148H, PHE159G, PHE159H, PRO149G, PRO149H, PRO174G, PRO174H, PRO96G, PRO96H, SER110G, SER110H, SER115G, SER115H, SER124G, SER124H, SER152G, SER152H, SER155G, SER155H, THR101G, THR101H, THR156G, THR156H, THR157G, THR157H, THR165G, THR165H, THR63G, THR63H, TYR109G, TYR109H, TYR154G, TYR154H, VAL100G, VAL100H, VAL113G, VAL113H, VAL116G, VAL116H, VAL161G, VAL161H, VAL179G, VAL179H, VAL248G, VAL248H