2YZ7

x-ray analyses of 3-hydroxybutyrate dehydrogenase from alcaligenes faecalis

• Total interactions analyzed: 28
• Total true interactions: 12
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 141
  • Norm. En. per Res.: -3.2795
• 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	-25.7466	7.3848	-323.268	-341.6298	135	22	10	13561	0	6	10
A-C	-18.9104	-5.983	-46.3457	-71.2391	34	1	3	1934	0	6	14
A-D	-41.5314	41.5628	-463.384	-463.3526	142	24	25	19340	0	24	24
B-C	-41.4773	44.8978	-465.83	-462.4095	141	23	26	19393	0	24	24
B-D	-15.0456	-9.3208	-48.073	-72.4394	34	0	3	2063	0	6	14
C-D	-29.8898	5.6388	-320.888	-345.1389	136	6	7	13211	0	6	10
E-F	-40.3992	6.7156	-318.27	-351.9536	136	16	8	13478	0	6	10
E-G	-18.5133	-3.6568	-46.4594	-68.6295	35	2	3	1963	0	6	14
E-H	-35.1733	49.2467	-471.647	-457.5736	141	22	25	19446	0	24	25
F-G	-29.1788	56.5483	-466.213	-438.8435	143	14	25	19343	0	24	25
F-H	-16.8327	-7.2086	-45.6255	-69.6668	35	2	2	1990	1	6	14
G-H	-28.4102	1.0057	-313.235	-340.6395	136	23	10	13445	0	6	11

Interface residues

• A-B: ALA170A, ALA170B, ALA174A, ALA174B, ALA234A, ALA234B, ALA235A, ALA235B, ALA241A, ALA241B, ALA242A, ALA242B, ALA243A, ALA243B, ALA259A, ALA259B, ARG136A, ARG136B, ARG260A, ARG260B, ASN173A, ASN173B, ASN181A, ASN181B, ASP244A, ASP244B, ASP254A, ASP254B, CYS180A, CYS180B, CYS184A, CYS184B, GLN220A, GLN220B, GLN224A, GLN224B, GLN230A, GLN230B, GLN245A, GLN245B, GLU172A, GLU172B, GLU229A, GLU229B, GLU23A, GLU23B, GLY164A, GLY164B, GLY175A, GLY175B, GLY177A, GLY177B, GLY186A, GLY186B, GLY232A, GLY232B, GLY233A, GLY233B, GLY248A, GLY248B, GLY255A, GLY255B, GLY256A, GLY256B, ILE178A, ILE178B, ILE183A, ILE183B, LEU146A, LEU146B, LEU171A, LEU171B, LEU216A, LEU223A, LEU223B, LEU231A, LEU231B, LEU238A, LEU238B, LEU251A, LEU251B, LEU253A, LEU253B, LYS167A, LYS167B, LYS176A, LYS176B, LYS219A, LYS219B, MET246A, MET246B, PHE225A, PHE225B, PHE237A, PHE237B, PRO185A, PRO185B, PRO221A, PRO221B, SER222A, SER222B, SER240A, SER240B, SER252A, SER252B, THR166A, THR166B, THR169A, THR169B, THR179A, THR179B, THR227A, THR227B, THR247A, THR247B, THR249A, THR249B, THR250A, THR250B, THR258A, THR258B, TRP187A, TRP187B, TRP257A, TRP257B, VAL163A, VAL163B, VAL168A, VAL168B, VAL188A, VAL188B, VAL226A, VAL226B, VAL236A, VAL236B
• A-C: ALA143A, ALA143C, ALA148A, ALA148C, ALA217A, ALA259A, ALA259C, ARG260A, ARG260C, GLU218A, GLU218C, GLY256A, HIS144A, HIS144C, HIS160A, HIS160C, LEU146A, LEU146C, LYS219A, LYS219C, PRO221A, PRO221C, SER149A, SER149C, THR258A, THR258C, TRP257A, TRP257C, VAL147A, VAL147C, VAL150A, VAL150C, VAL156A, VAL156C
• A-D: ALA112A, ALA112D, ALA117A, ALA117D, ALA123A, ALA123D, ALA124A, ALA124D, ALA125A, ALA125D, ALA143D, ALA148A, ALA148D, ALA154A, ALA154D, ALA157A, ALA157D, ALA158A, ALA158D, ALA170A, ALA170D, ALA174A, ALA174D, ALA67A, ALA67D, ALA97A, ALA97D, ARG71A, ARG71D, ASN108A, ASN108D, ASN114D, ASN151A, ASN151D, ASN173A, ASN173D, ASP105A, ASP105D, CYS180A, CYS180D, GLN130A, GLN130D, GLN68A, GLN68D, GLU100A, GLU100D, GLU101A, GLU101D, GLU172A, GLU172D, GLY121A, GLY121D, GLY145A, GLY145D, GLY161A, GLY161D, GLY164A, GLY164D, GLY248A, GLY248D, HIS120A, HIS120D, HIS144A, HIS144D, HIS160A, HIS160D, HIS95A, HIS95D, ILE111A, ILE111D, ILE128A, ILE128D, ILE137A, ILE137D, ILE99A, ILE99D, LEU115A, LEU115D, LEU126A, LEU126D, LEU146A, LEU146D, LEU165A, LEU165D, LEU171A, LEU171D, LYS106A, LYS106D, LYS152A, LYS152D, LYS159A, LYS159D, LYS167A, LYS167D, LYS176A, LYS176D, LYS219A, LYS219D, PHE102A, PHE102D, PHE119A, PHE119D, PRO103A, PRO103D, PRO127A, PRO127D, PRO98A, PRO98D, SER116A, SER116D, SER149A, SER149D, SER153A, SER153D, THR122A, THR122D, THR166A, THR166D, THR169A, THR169D, THR96A, THR96D, TRP107A, TRP107D, TYR155A, TYR155D, VAL104A, VAL104D, VAL118A, VAL118D, VAL147A, VAL147D, VAL150A, VAL150D, VAL156A, VAL156D, VAL162A, VAL162D, VAL163A, VAL163D, VAL168A, VAL168D
• B-C: ALA112B, ALA112C, ALA117B, ALA117C, ALA123B, ALA123C, ALA124B, ALA124C, ALA125B, ALA125C, ALA143B, ALA143C, ALA148B, ALA148C, ALA154B, ALA154C, ALA157B, ALA157C, ALA158B, ALA158C, ALA170B, ALA170C, ALA174B, ALA174C, ALA67B, ALA67C, ALA97B, ALA97C, ARG71B, ARG71C, ASN108B, ASN108C, ASN151B, ASN151C, ASN173B, ASN173C, ASP105B, ASP105C, CYS180B, CYS180C, GLN130B, GLN130C, GLN68B, GLN68C, GLU100B, GLU100C, GLU101B, GLU101C, GLU172B, GLU172C, GLY121B, GLY121C, GLY145B, GLY145C, GLY161B, GLY161C, GLY164B, GLY164C, GLY248B, GLY248C, HIS120B, HIS120C, HIS144B, HIS144C, HIS160B, HIS160C, ILE111B, ILE111C, ILE128B, ILE128C, ILE137B, ILE137C, ILE99B, ILE99C, LEU115B, LEU115C, LEU126B, LEU126C, LEU146B, LEU146C, LEU165B, LEU165C, LEU171B, LEU171C, LYS106B, LYS106C, LYS152B, LYS152C, LYS159B, LYS159C, LYS167B, LYS167C, LYS176B, LYS176C, LYS219B, LYS219C, PHE102B, PHE102C, PHE119B, PHE119C, PRO103B, PRO103C, PRO127B, PRO127C, PRO98B, PRO98C, SER116B, SER116C, SER149B, SER149C, SER153B, SER153C, THR122B, THR122C, THR166B, THR166C, THR169B, THR169C, THR250B, THR96B, THR96C, TRP107B, TRP107C, TYR155B, TYR155C, VAL104B, VAL104C, VAL118B, VAL118C, VAL147B, VAL147C, VAL150B, VAL150C, VAL156B, VAL156C, VAL162B, VAL162C, VAL163B, VAL163C, VAL168B, VAL168C
• B-D: ALA143B, ALA148B, ALA148D, ALA217B, ALA217D, ALA259B, ALA259D, ARG260B, ARG260D, GLU218B, GLU218D, GLY256B, HIS144B, HIS144D, HIS160B, HIS160D, LEU146B, LEU146D, LYS219B, LYS219D, PRO221B, PRO221D, SER149B, SER149D, THR258B, THR258D, TRP257B, TRP257D, VAL147B, VAL147D, VAL150B, VAL150D, VAL156B, VAL156D
• C-D: ALA170C, ALA170D, ALA174C, ALA174D, ALA234C, ALA234D, ALA235C, ALA235D, ALA241C, ALA241D, ALA242C, ALA242D, ALA243C, ALA243D, ALA259C, ALA259D, ARG136C, ARG136D, ARG213C, ARG260C, ARG260D, ASN173C, ASN173D, ASN181C, ASN181D, ASP244C, ASP244D, ASP254C, ASP254D, CYS180C, CYS180D, CYS184C, CYS184D, GLN220C, GLN220D, GLN224C, GLN224D, GLN230C, GLN230D, GLN245C, GLN245D, GLU172C, GLU172D, GLU229C, GLU229D, GLU23C, GLU23D, GLY164C, GLY164D, GLY175C, GLY175D, GLY177C, GLY177D, GLY186C, GLY186D, GLY232C, GLY232D, GLY233C, GLY233D, GLY248C, GLY248D, GLY255C, GLY255D, GLY256C, GLY256D, ILE178C, ILE178D, ILE183C, ILE183D, LEU146C, LEU146D, LEU171C, LEU171D, LEU216C, LEU223C, LEU223D, LEU231C, LEU231D, LEU238C, LEU238D, LEU251C, LEU251D, LEU253C, LEU253D, LYS167C, LYS167D, LYS176C, LYS176D, LYS219C, LYS219D, MET246C, MET246D, PHE225C, PHE225D, PHE237C, PHE237D, PRO185C, PRO185D, PRO221C, PRO221D, SER222C, SER222D, SER240C, SER240D, SER252C, SER252D, THR166C, THR166D, THR169C, THR169D, THR179C, THR179D, THR227C, THR227D, THR247C, THR247D, THR249C, THR249D, THR250C, THR250D, THR258C, THR258D, TRP187C, TRP187D, TRP257C, TRP257D, VAL163C, VAL163D, VAL168C, VAL168D, VAL188C, VAL188D, VAL226C, VAL226D, VAL236C, VAL236D
• E-F: ALA170E, ALA170F, ALA174E, ALA174F, ALA234E, ALA234F, ALA235E, ALA235F, ALA241E, ALA241F, ALA242E, ALA242F, ALA243E, ALA243F, ALA259E, ALA259F, ARG136E, ARG136F, ARG260E, ARG260F, ASN173E, ASN173F, ASN181E, ASN181F, ASP244E, ASP244F, ASP254E, ASP254F, CYS180E, CYS180F, CYS184E, CYS184F, GLN220E, GLN220F, GLN224E, GLN224F, GLN230E, GLN230F, GLN245E, GLN245F, GLU172E, GLU172F, GLU229E, GLU229F, GLU23E, GLU23F, GLY164E, GLY164F, GLY175E, GLY175F, GLY177E, GLY177F, GLY186E, GLY186F, GLY232E, GLY232F, GLY233E, GLY233F, GLY248E, GLY248F, GLY255E, GLY255F, GLY256E, GLY256F, ILE178E, ILE178F, ILE183E, ILE183F, LEU146E, LEU146F, LEU171E, LEU171F, LEU216E, LEU216F, LEU223E, LEU223F, LEU231E, LEU231F, LEU238E, LEU238F, LEU251E, LEU251F, LEU253E, LEU253F, LYS167E, LYS167F, LYS176E, LYS176F, LYS219E, MET246E, MET246F, PHE225E, PHE225F, PHE237E, PHE237F, PRO185E, PRO185F, PRO221E, PRO221F, PRO228F, SER222E, SER222F, SER240E, SER240F, SER252E, SER252F, THR166E, THR166F, THR169E, THR169F, THR179E, THR179F, THR227E, THR227F, THR247E, THR247F, THR249E, THR249F, THR250E, THR250F, THR258E, THR258F, TRP187E, TRP187F, TRP257E, TRP257F, VAL163E, VAL163F, VAL168E, VAL168F, VAL188E, VAL188F, VAL226E, VAL226F, VAL236E, VAL236F
• E-G: ALA143E, ALA143G, ALA148E, ALA148G, ALA217G, ALA259E, ALA259G, ARG260E, ARG260G, GLU218E, GLU218G, GLY256E, GLY256G, HIS144E, HIS144G, HIS160E, HIS160G, LEU146E, LEU146G, LYS219E, LYS219G, PRO221E, PRO221G, SER149E, SER149G, THR258E, THR258G, TRP257E, TRP257G, VAL147E, VAL147G, VAL150E, VAL150G, VAL156E, VAL156G
• E-H: ALA112E, ALA112H, ALA117E, ALA117H, ALA123E, ALA123H, ALA124E, ALA124H, ALA125E, ALA125H, ALA143E, ALA143H, ALA148E, ALA148H, ALA154E, ALA154H, ALA157E, ALA157H, ALA158E, ALA158H, ALA170E, ALA170H, ALA174E, ALA174H, ALA67E, ALA67H, ALA97E, ALA97H, ARG71E, ARG71H, ASN108E, ASN108H, ASN151E, ASN151H, ASN173E, ASN173H, ASP105E, ASP105H, CYS180E, GLN130E, GLN130H, GLN68E, GLN68H, GLU100E, GLU100H, GLU101E, GLU101H, GLU172E, GLU172H, GLY121E, GLY121H, GLY145E, GLY145H, GLY161E, GLY161H, GLY164E, GLY164H, GLY248E, GLY248H, HIS120E, HIS120H, HIS144E, HIS144H, HIS160E, HIS160H, HIS95H, ILE111E, ILE111H, ILE128E, ILE128H, ILE137E, ILE137H, ILE99E, ILE99H, LEU115E, LEU115H, LEU126E, LEU126H, LEU146E, LEU146H, LEU165E, LEU165H, LEU171E, LEU171H, LYS106E, LYS106H, LYS152E, LYS152H, LYS159E, LYS159H, LYS167E, LYS167H, LYS176E, LYS176H, LYS219E, LYS219H, PHE102E, PHE102H, PHE119E, PHE119H, PRO103E, PRO103H, PRO127E, PRO127H, PRO98E, PRO98H, SER116E, SER116H, SER149E, SER149H, SER153E, SER153H, THR122E, THR122H, THR166E, THR166H, THR169E, THR169H, THR250H, THR96E, THR96H, TRP107E, TRP107H, TYR155E, TYR155H, VAL104E, VAL104H, VAL118E, VAL118H, VAL147E, VAL147H, VAL150E, VAL150H, VAL156E, VAL156H, VAL162E, VAL162H, VAL163E, VAL163H, VAL168E, VAL168H
• F-G: ALA112F, ALA112G, ALA117F, ALA117G, ALA123F, ALA123G, ALA124F, ALA124G, ALA125F, ALA125G, ALA143F, ALA143G, ALA148F, ALA148G, ALA154F, ALA154G, ALA157F, ALA157G, ALA158F, ALA158G, ALA170F, ALA170G, ALA174F, ALA174G, ALA67F, ALA67G, ALA97F, ALA97G, ARG71F, ARG71G, ASN108F, ASN108G, ASN114F, ASN114G, ASN151F, ASN151G, ASN173F, ASN173G, ASP105F, ASP105G, CYS180F, CYS180G, GLN130F, GLN130G, GLN68F, GLN68G, GLU100F, GLU100G, GLU101F, GLU101G, GLU172F, GLU172G, GLY121F, GLY121G, GLY145F, GLY145G, GLY161F, GLY161G, GLY164F, GLY164G, GLY248F, GLY248G, HIS120F, HIS120G, HIS144F, HIS144G, HIS160F, HIS160G, ILE111F, ILE111G, ILE128F, ILE128G, ILE137F, ILE137G, ILE99F, ILE99G, LEU115F, LEU115G, LEU126F, LEU126G, LEU146F, LEU146G, LEU165F, LEU165G, LEU171F, LEU171G, LYS106F, LYS106G, LYS152F, LYS152G, LYS159F, LYS159G, LYS167F, LYS167G, LYS176F, LYS176G, LYS219F, LYS219G, PHE102F, PHE102G, PHE119F, PHE119G, PRO103F, PRO103G, PRO127F, PRO127G, PRO98F, PRO98G, SER116F, SER116G, SER149F, SER149G, SER153F, SER153G, THR122F, THR122G, THR166F, THR166G, THR169F, THR169G, THR258F, THR96F, THR96G, TRP107F, TRP107G, TYR155F, TYR155G, VAL104F, VAL104G, VAL118F, VAL118G, VAL147F, VAL147G, VAL150F, VAL150G, VAL156F, VAL156G, VAL162F, VAL162G, VAL163F, VAL163G, VAL168F, VAL168G
• F-H: ALA143F, ALA143H, ALA148F, ALA148H, ALA217H, ALA259F, ALA259H, ARG260F, ARG260H, GLU218F, GLU218H, GLY256F, GLY256H, HIS144F, HIS144H, HIS160F, HIS160H, LEU146F, LEU146H, LYS219F, LYS219H, PRO221F, PRO221H, SER149F, SER149H, THR258F, THR258H, TRP257F, TRP257H, VAL147F, VAL147H, VAL150F, VAL150H, VAL156F, VAL156H
• G-H: ALA170G, ALA170H, ALA174G, ALA174H, ALA234G, ALA234H, ALA235G, ALA235H, ALA241G, ALA241H, ALA242G, ALA242H, ALA243G, ALA243H, ALA259G, ALA259H, ARG136G, ARG136H, ARG213G, ARG260G, ARG260H, ASN173G, ASN173H, ASN181G, ASN181H, ASP244G, ASP244H, ASP254G, ASP254H, CYS180G, CYS180H, CYS184G, CYS184H, GLN220G, GLN220H, GLN224G, GLN224H, GLN230G, GLN230H, GLN245G, GLN245H, GLU172G, GLU172H, GLU229G, GLU229H, GLU23G, GLU23H, GLY164G, GLY164H, GLY175G, GLY175H, GLY177G, GLY177H, GLY186G, GLY186H, GLY232G, GLY232H, GLY233G, GLY233H, GLY248G, GLY248H, GLY255G, GLY255H, GLY256G, GLY256H, ILE178G, ILE178H, ILE183G, ILE183H, LEU146G, LEU146H, LEU171G, LEU171H, LEU216G, LEU216H, LEU223G, LEU223H, LEU231G, LEU231H, LEU238G, LEU238H, LEU251G, LEU251H, LEU253G, LEU253H, LYS167G, LYS167H, LYS176G, LYS176H, LYS219G, MET246G, MET246H, PHE225G, PHE225H, PHE237G, PHE237H, PRO185H, PRO221G, PRO221H, SER222G, SER222H, SER240G, SER240H, SER252G, SER252H, THR166G, THR166H, THR169G, THR169H, THR179G, THR179H, THR227G, THR227H, THR247G, THR247H, THR249G, THR249H, THR250G, THR250H, THR258G, THR258H, TRP134G, TRP187G, TRP187H, TRP257G, TRP257H, VAL163G, VAL163H, VAL168G, VAL168H, VAL188G, VAL188H, VAL226G, VAL226H, VAL236G, VAL236H