1ZK3

triclinic crystal structure of the apo-form of r-specific alcohol dehydrogenase (mutant g37d) from lactobacillus brevis

• Total interactions analyzed: 28
• Total true interactions: 12
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 160
  • Norm. En. per Res.: -4.0536
• 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	-47.9184	-18.8334	-567.217	-633.9687	160	17	12	21184	6	46	40
A-C	-21.9877	0.0	-42.4391	-64.4268	34	2	2	1921	0	2	4
A-D	-68.7288	-24.3248	-463.636	-556.6896	156	14	10	17700	14	33	28
B-C	-80.3567	-24.6405	-474.951	-579.9481	157	17	10	17985	14	33	28
B-D	-20.6702	0.0	-37.3712	-58.0414	35	2	2	1812	0	2	4
C-D	-58.6195	-17.9119	-572.039	-648.5705	160	16	13	21246	6	46	40
E-F	-50.554	-16.816	-548.316	-615.6859	158	15	12	20777	5	46	40
E-G	-19.6326	0.0	-37.5674	-57.2	34	2	2	1800	0	2	4
E-H	-68.9418	-24.1425	-470.769	-563.8533	156	16	10	17804	14	33	28
F-G	-66.7636	-24.0739	-474.745	-565.5825	156	20	10	17920	14	34	28
F-H	-20.8552	0.0	-37.2098	-58.065	34	2	2	1822	0	2	4
G-H	-60.7873	-19.7374	-566.401	-646.9257	160	17	12	21096	6	46	40

Interface residues

• A-B: ALA104A, ALA104B, ALA111A, ALA111B, ALA154A, ALA154B, ALA157A, ALA157B, ALA161A, ALA161B, ALA169A, ALA169B, ALA170A, ALA170B, ALA174A, ALA174B, ARG107A, ARG107B, ARG122A, ARG122B, ARG127A, ARG127B, ARG163A, ARG163B, ASN113A, ASN113B, ASN139A, ASN139B, ASN156A, ASN156B, ASP115A, ASP115B, ASP149A, ASP149B, ASP172A, ASP172B, ASP65A, ASP65B, ASP67B, CYS173A, CYS173B, GLN126A, GLN126B, GLU100A, GLU100B, GLU105A, GLU105B, GLU144A, GLU144B, GLU241A, GLU241B, GLU66A, GLU66B, GLU99A, GLU99B, GLY116A, GLY116B, GLY120A, GLY120B, GLY124A, GLY124B, GLY145A, GLY145B, GLY148A, GLY148B, GLY153A, GLY153B, GLY160A, GLY160B, GLY239A, GLY239B, HIS186A, HIS186B, ILE125A, ILE125B, ILE137A, ILE137B, ILE143A, ILE143B, ILE164A, ILE164B, LEU109A, LEU109B, LEU110A, LEU110B, LEU114A, LEU114B, LEU123A, LEU123B, LEU152A, LEU152B, LEU171A, LEU171B, LEU175A, LEU175B, LYS129A, LYS129B, LYS159A, LYS159B, LYS167A, LYS167B, LYS176A, LYS176B, LYS210A, LYS210B, LYS96A, LYS96B, MET165A, MET165B, PHE118A, PHE118B, PHE119A, PHE119B, PHE146A, PHE146B, PRO150A, PRO150B, SER141A, SER141B, SER142A, SER142B, SER151A, SER151B, SER158A, SER158B, SER166A, SER166B, SER168A, SER168B, SER64A, SER64B, SER97A, SER97B, THR101A, THR101B, THR102A, THR102B, THR103A, THR103B, THR121A, THR121B, TRP106A, TRP106B, TYR155A, TYR155B, TYR178A, TYR178B, TYR248A, TYR248B, VAL117A, VAL117B, VAL147A, VAL147B, VAL162A, VAL162B, VAL180A, VAL182A, VAL182B, VAL98A, VAL98B
• A-C: ALA250A, ALA250C, ARG208A, ARG208C, ASN156A, ASN156C, ASP149A, ASP149C, GLN207A, GLN207C, GLN251A, GLN251C, GLU144A, GLU144C, GLY148A, GLY148C, ILE143A, ILE143C, LYS210A, LYS210C, PHE146A, PHE146C, PRO150A, PRO150C, PRO212A, PRO212C, THR209A, THR209C, THR249A, THR249C, TYR248A, TYR248C, VAL147A, VAL147C
• A-D: ALA170A, ALA170D, ALA174A, ALA174D, ALA223A, ALA223D, ALA237A, ALA237D, ALA250A, ALA250D, ARG163A, ARG163D, ARG181A, ARG181D, ARG208A, ARG208D, ARG3A, ARG3D, ASN183A, ASN183D, ASN220A, ASN220D, ASN232A, ASN232D, ASP172A, ASP172D, ASP177A, ASP177D, ASP179A, ASP179D, ASP221A, ASP221D, ASP245A, ASP245D, CYS173A, CYS173D, CYS226A, CYS226D, GLN207A, GLN207D, GLN251A, GLN251D, GLU218A, GLU218D, GLU233A, GLU233D, GLU241A, GLU241D, GLU29A, GLU29D, GLY188A, GLY188D, GLY214A, GLY214D, GLY217A, GLY217D, GLY239A, GLY239D, GLY246A, GLY246D, GLY247A, GLY247D, HIS186A, HIS186D, HIS215A, HIS215D, ILE143A, ILE143D, ILE164A, ILE164D, ILE190A, ILE190D, ILE216A, ILE216D, ILE222A, ILE222D, ILE225A, ILE225D, LEU171A, LEU171D, LEU175A, LEU175D, LEU229A, LEU229D, LYS167A, LYS167D, LYS176A, LYS176D, LYS191A, LYS191D, LYS210A, LYS210D, LYS235A, LYS235D, LYS25A, LYS25D, MET205A, MET205D, MET213A, MET213D, PHE146A, PHE146D, PHE236A, PHE236D, PHE242A, PHE242D, PRO187A, PRO187D, PRO212A, PRO212D, PRO219A, PRO219D, SER166A, SER166D, SER168A, SER168D, SER1A, SER1D, SER206A, SER206D, SER231A, SER231D, SER234A, SER234D, SER240A, SER240D, THR209A, THR209D, THR211A, THR211D, THR238A, THR238D, THR249A, THR249D, TYR178A, TYR178D, TYR189A, TYR189D, TYR224A, TYR224D, TYR228A, TYR228D, TYR248A, TYR248D, VAL180A, VAL180D, VAL182A, VAL182D, VAL185A, VAL185D, VAL227A, VAL227D, VAL243A, VAL243D, VAL244A, VAL244D
• B-C: ALA170B, ALA170C, ALA174B, ALA174C, ALA223B, ALA223C, ALA237B, ALA237C, ALA250B, ALA250C, ARG163B, ARG163C, ARG181B, ARG181C, ARG208B, ARG208C, ARG3B, ARG3C, ASN183B, ASN183C, ASN220B, ASN220C, ASN232B, ASN232C, ASN2C, ASP172B, ASP172C, ASP177B, ASP177C, ASP179B, ASP179C, ASP221B, ASP221C, ASP245B, ASP245C, CYS173B, CYS173C, CYS226B, CYS226C, GLN207B, GLN207C, GLN251B, GLN251C, GLU218B, GLU218C, GLU233B, GLU233C, GLU241B, GLU241C, GLU29B, GLU29C, GLY188B, GLY188C, GLY214B, GLY214C, GLY217B, GLY217C, GLY239B, GLY239C, GLY246B, GLY246C, GLY247B, GLY247C, HIS186B, HIS186C, HIS215B, HIS215C, ILE143B, ILE143C, ILE164B, ILE164C, ILE190B, ILE190C, ILE216B, ILE216C, ILE222B, ILE222C, ILE225B, ILE225C, LEU171B, LEU171C, LEU175B, LEU175C, LEU229B, LEU229C, LYS167B, LYS167C, LYS176B, LYS176C, LYS191B, LYS191C, LYS210B, LYS210C, LYS235B, LYS235C, LYS25B, LYS25C, MET205B, MET205C, MET213B, MET213C, PHE146B, PHE146C, PHE236B, PHE236C, PHE242B, PHE242C, PRO187B, PRO187C, PRO212B, PRO212C, PRO219B, PRO219C, SER166B, SER166C, SER168B, SER168C, SER1B, SER1C, SER206B, SER206C, SER231B, SER231C, SER234B, SER234C, SER240B, SER240C, THR209B, THR209C, THR211B, THR211C, THR238B, THR238C, THR249B, THR249C, TYR178B, TYR178C, TYR189B, TYR189C, TYR224B, TYR224C, TYR228B, TYR228C, TYR248B, TYR248C, VAL180B, VAL180C, VAL182B, VAL182C, VAL185B, VAL185C, VAL227B, VAL227C, VAL243B, VAL243C, VAL244B, VAL244C
• B-D: ALA250B, ALA250D, ARG208B, ARG208D, ASN156B, ASN156D, ASP149B, ASP149D, GLN207B, GLN207D, GLN251B, GLN251D, GLU144B, GLU144D, GLY148B, GLY148D, ILE143B, ILE143D, LYS210B, LYS210D, PHE146B, PHE146D, PRO150B, PRO150D, PRO212B, PRO212D, THR209B, THR209D, THR249B, THR249D, TYR189B, TYR248B, TYR248D, VAL147B, VAL147D
• C-D: ALA104C, ALA104D, ALA111C, ALA111D, ALA154C, ALA154D, ALA157C, ALA157D, ALA161C, ALA161D, ALA169C, ALA169D, ALA170C, ALA170D, ALA174C, ALA174D, ARG107C, ARG107D, ARG122C, ARG122D, ARG127C, ARG127D, ARG163C, ARG163D, ASN113C, ASN113D, ASN130D, ASN139C, ASN139D, ASN156C, ASN156D, ASP115C, ASP115D, ASP149C, ASP149D, ASP172C, ASP172D, ASP65C, ASP65D, CYS173C, CYS173D, GLN126C, GLN126D, GLU100C, GLU100D, GLU105C, GLU105D, GLU144C, GLU144D, GLU241C, GLU241D, GLU66C, GLU66D, GLU99C, GLU99D, GLY116C, GLY116D, GLY120C, GLY120D, GLY124C, GLY124D, GLY145C, GLY145D, GLY148C, GLY148D, GLY153C, GLY153D, GLY160C, GLY160D, GLY239C, GLY239D, HIS186C, HIS186D, ILE125C, ILE125D, ILE137C, ILE137D, ILE143C, ILE143D, ILE164C, ILE164D, LEU109C, LEU109D, LEU110C, LEU110D, LEU114C, LEU114D, LEU123C, LEU123D, LEU152C, LEU152D, LEU171C, LEU171D, LEU175C, LEU175D, LYS129C, LYS129D, LYS159C, LYS159D, LYS167C, LYS167D, LYS176C, LYS176D, LYS210C, LYS210D, LYS96C, LYS96D, MET165C, MET165D, PHE118C, PHE118D, PHE119C, PHE119D, PHE146C, PHE146D, PRO150C, PRO150D, SER141C, SER141D, SER142C, SER142D, SER151C, SER151D, SER158C, SER158D, SER166C, SER166D, SER168C, SER168D, SER64C, SER64D, SER97C, SER97D, THR101C, THR101D, THR102C, THR102D, THR103C, THR103D, THR121C, THR121D, TRP106C, TRP106D, TYR155C, TYR155D, TYR178C, TYR178D, TYR248C, TYR248D, VAL117C, VAL117D, VAL147C, VAL147D, VAL162C, VAL162D, VAL180D, VAL182C, VAL182D, VAL98C, VAL98D
• E-F: ALA104E, ALA104F, ALA111E, ALA111F, ALA154E, ALA154F, ALA157E, ALA157F, ALA161E, ALA161F, ALA169E, ALA169F, ALA170E, ALA170F, ALA174E, ALA174F, ARG107E, ARG107F, ARG122E, ARG122F, ARG127E, ARG127F, ARG163E, ARG163F, ASN113E, ASN113F, ASN139E, ASN139F, ASN156E, ASN156F, ASP115E, ASP115F, ASP149E, ASP149F, ASP172E, ASP172F, ASP65E, ASP65F, ASP67E, CYS173E, CYS173F, GLN126E, GLN126F, GLU100E, GLU100F, GLU105E, GLU105F, GLU144E, GLU144F, GLU241E, GLU241F, GLU66E, GLU66F, GLU99E, GLU99F, GLY116E, GLY116F, GLY120E, GLY120F, GLY124E, GLY124F, GLY145E, GLY145F, GLY148E, GLY148F, GLY153E, GLY153F, GLY160E, GLY160F, GLY239E, GLY239F, HIS186E, HIS186F, ILE125E, ILE125F, ILE137E, ILE137F, ILE143E, ILE143F, ILE164E, ILE164F, LEU109E, LEU110E, LEU110F, LEU114E, LEU114F, LEU123E, LEU123F, LEU152E, LEU152F, LEU171E, LEU171F, LEU175E, LEU175F, LYS129E, LYS129F, LYS159E, LYS159F, LYS167E, LYS167F, LYS176E, LYS176F, LYS210E, LYS210F, LYS96E, LYS96F, MET165E, MET165F, PHE118E, PHE118F, PHE119E, PHE119F, PHE146E, PHE146F, PRO150E, PRO150F, SER141E, SER141F, SER142E, SER142F, SER151E, SER151F, SER158E, SER158F, SER166E, SER166F, SER168E, SER168F, SER64E, SER64F, SER97E, SER97F, THR101E, THR101F, THR102E, THR102F, THR103E, THR103F, THR121E, THR121F, TRP106E, TRP106F, TYR155E, TYR155F, TYR178E, TYR178F, TYR248E, TYR248F, VAL117E, VAL117F, VAL147E, VAL147F, VAL162E, VAL162F, VAL182E, VAL182F, VAL98E, VAL98F
• E-G: ALA250E, ALA250G, ARG208E, ARG208G, ASN156E, ASN156G, ASP149E, ASP149G, GLN207E, GLN207G, GLN251E, GLN251G, GLU144E, GLU144G, GLY148E, GLY148G, ILE143E, ILE143G, LYS210E, LYS210G, PHE146E, PHE146G, PRO150E, PRO150G, PRO212E, PRO212G, THR209E, THR209G, THR249E, THR249G, TYR248E, TYR248G, VAL147E, VAL147G
• E-H: ALA170E, ALA170H, ALA174E, ALA174H, ALA223E, ALA223H, ALA237E, ALA237H, ALA250E, ALA250H, ARG163E, ARG163H, ARG181E, ARG181H, ARG208E, ARG208H, ARG3E, ARG3H, ASN183E, ASN183H, ASN220E, ASN220H, ASN232E, ASN232H, ASP172E, ASP172H, ASP177E, ASP177H, ASP179E, ASP179H, ASP221E, ASP221H, ASP245E, ASP245H, CYS173E, CYS173H, CYS226E, CYS226H, GLN207E, GLN207H, GLN251E, GLN251H, GLU218E, GLU218H, GLU233E, GLU233H, GLU241E, GLU241H, GLU29E, GLU29H, GLY188E, GLY188H, GLY214E, GLY214H, GLY217E, GLY217H, GLY239E, GLY239H, GLY246E, GLY246H, GLY247E, GLY247H, HIS186E, HIS186H, HIS215E, HIS215H, ILE143E, ILE143H, ILE164E, ILE164H, ILE190E, ILE190H, ILE216E, ILE216H, ILE222E, ILE222H, ILE225E, ILE225H, LEU171E, LEU171H, LEU175E, LEU175H, LEU229E, LEU229H, LYS167E, LYS167H, LYS176E, LYS176H, LYS191E, LYS191H, LYS210E, LYS210H, LYS235E, LYS235H, LYS25E, LYS25H, MET205E, MET205H, MET213E, MET213H, PHE146E, PHE146H, PHE236E, PHE236H, PHE242E, PHE242H, PRO187E, PRO187H, PRO212E, PRO212H, PRO219E, PRO219H, SER166E, SER166H, SER168E, SER168H, SER1E, SER1H, SER206E, SER206H, SER231E, SER231H, SER234E, SER234H, SER240E, SER240H, THR209E, THR209H, THR211E, THR211H, THR238E, THR238H, THR249E, THR249H, TYR178E, TYR178H, TYR189E, TYR189H, TYR224E, TYR224H, TYR228E, TYR228H, TYR248E, TYR248H, VAL180E, VAL180H, VAL182E, VAL182H, VAL185E, VAL185H, VAL227E, VAL227H, VAL243E, VAL243H, VAL244E, VAL244H
• F-G: ALA170F, ALA170G, ALA174F, ALA174G, ALA223F, ALA223G, ALA237F, ALA237G, ALA250F, ALA250G, ARG163F, ARG163G, ARG181F, ARG181G, ARG208F, ARG208G, ARG3F, ARG3G, ASN183F, ASN183G, ASN220F, ASN220G, ASN232F, ASN232G, ASP172F, ASP172G, ASP177F, ASP177G, ASP179F, ASP179G, ASP221F, ASP221G, ASP245F, ASP245G, CYS173F, CYS173G, CYS226F, CYS226G, GLN207F, GLN207G, GLN251F, GLN251G, GLU218F, GLU218G, GLU233F, GLU233G, GLU241F, GLU241G, GLU29F, GLU29G, GLY188F, GLY188G, GLY214F, GLY214G, GLY217F, GLY217G, GLY239F, GLY239G, GLY246F, GLY246G, GLY247F, GLY247G, HIS186F, HIS186G, HIS215F, HIS215G, ILE143F, ILE143G, ILE164F, ILE164G, ILE190F, ILE190G, ILE216F, ILE216G, ILE222F, ILE222G, ILE225F, ILE225G, LEU171F, LEU171G, LEU175F, LEU175G, LEU229F, LEU229G, LYS167F, LYS167G, LYS176F, LYS176G, LYS191F, LYS191G, LYS210F, LYS210G, LYS235F, LYS235G, LYS25F, LYS25G, MET205F, MET205G, MET213F, MET213G, PHE146F, PHE146G, PHE236F, PHE236G, PHE242F, PHE242G, PRO187F, PRO187G, PRO212F, PRO212G, PRO219F, PRO219G, SER166F, SER166G, SER168F, SER168G, SER1F, SER1G, SER206F, SER206G, SER231F, SER231G, SER234F, SER234G, SER240F, SER240G, THR209F, THR209G, THR211F, THR211G, THR238F, THR238G, THR249F, THR249G, TYR178F, TYR178G, TYR189F, TYR189G, TYR224F, TYR224G, TYR228F, TYR228G, TYR248F, TYR248G, VAL180F, VAL180G, VAL182F, VAL182G, VAL185F, VAL185G, VAL227F, VAL227G, VAL243F, VAL243G, VAL244F, VAL244G
• F-H: ALA250F, ALA250H, ARG208F, ARG208H, ASN156F, ASN156H, ASP149F, ASP149H, GLN207F, GLN207H, GLN251F, GLN251H, GLU144F, GLU144H, GLY148F, GLY148H, ILE143F, ILE143H, LYS210F, LYS210H, PHE146F, PHE146H, PRO150F, PRO150H, PRO212F, PRO212H, THR209F, THR209H, THR249F, THR249H, TYR248F, TYR248H, VAL147F, VAL147H
• G-H: ALA104G, ALA104H, ALA111G, ALA111H, ALA154G, ALA154H, ALA157G, ALA157H, ALA161G, ALA161H, ALA169G, ALA169H, ALA170G, ALA170H, ALA174G, ALA174H, ARG107G, ARG107H, ARG122G, ARG122H, ARG127G, ARG127H, ARG163G, ARG163H, ASN113G, ASN113H, ASN139G, ASN139H, ASN156G, ASN156H, ASP115G, ASP115H, ASP149G, ASP149H, ASP172G, ASP172H, ASP65G, ASP65H, ASP67G, CYS173G, CYS173H, GLN126G, GLN126H, GLU100G, GLU100H, GLU105G, GLU105H, GLU144G, GLU144H, GLU241G, GLU241H, GLU66G, GLU66H, GLU99G, GLU99H, GLY116G, GLY116H, GLY120G, GLY120H, GLY124G, GLY124H, GLY145G, GLY145H, GLY148G, GLY148H, GLY153G, GLY153H, GLY160G, GLY160H, GLY239G, GLY239H, HIS186G, HIS186H, ILE125G, ILE125H, ILE137G, ILE137H, ILE143G, ILE143H, ILE164G, ILE164H, LEU109G, LEU109H, LEU110G, LEU110H, LEU114G, LEU114H, LEU123G, LEU123H, LEU152G, LEU152H, LEU171G, LEU171H, LEU175G, LEU175H, LYS129G, LYS129H, LYS159G, LYS159H, LYS167G, LYS167H, LYS176G, LYS176H, LYS210G, LYS210H, LYS96G, LYS96H, MET165G, MET165H, PHE118G, PHE118H, PHE119G, PHE119H, PHE146G, PHE146H, PRO150G, PRO150H, SER141G, SER141H, SER142G, SER142H, SER151G, SER151H, SER158G, SER158H, SER166G, SER166H, SER168G, SER168H, SER64G, SER64H, SER97G, SER97H, THR101G, THR101H, THR102G, THR102H, THR103G, THR103H, THR121G, THR121H, TRP106G, TRP106H, TYR155G, TYR155H, TYR178G, TYR178H, TYR248G, TYR248H, VAL117G, VAL117H, VAL147G, VAL147H, VAL162G, VAL162H, VAL180G, VAL182G, VAL182H, VAL98G, VAL98H