1ZEM

crystal structure of nad+-bound xylitol dehydrogenase

• Total interactions analyzed: 28
• Total true interactions: 13
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 163
  • Norm. En. per Res.: -4.4786
• 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	-17.079	0.0	-63.4464	-80.5254	35	3	0	1816	0	0	1
A-C	-139.6688	-32.7597	-557.582	-730.0105	163	33	20	21853	1	24	13
A-D	-36.4831	-69.2927	-356.523	-462.2988	122	9	6	13079	7	21	29
B-C	-35.6742	-68.5603	-364.284	-468.5185	121	4	5	13271	7	21	27
B-D	-99.8654	-26.3178	-569.614	-695.7971	164	21	20	21782	2	24	13
C-D	0.0	0.0	-59.9291	-59.9291	37	4	0	1779	0	0	1
D-H	-12.0141	-49.5074	-59.2849	-120.8064	49	5	0	2784	2	24	27
E-F	0.0	0.0	-59.6402	-59.6402	36	3	0	1804	0	0	1
E-G	-127.2456	-30.7359	-563.363	-721.3445	165	20	20	21685	2	24	13
E-H	-39.7415	-69.2018	-371.881	-480.8243	121	4	6	13310	8	20	27
F-G	-38.7653	-67.6919	-366.353	-472.8102	122	6	5	13164	8	20	28
F-H	-131.5263	-23.9803	-559.988	-715.4946	163	34	20	21812	1	23	13
G-H	-7.2259	0.0	-61.1727	-68.3986	36	4	0	1798	0	0	1

Interface residues

• A-B: ALA260A, ARG229A, ARG229B, GLN209A, GLN209B, GLN221A, GLN221B, GLY224A, GLY224B, GLY261A, GLY261B, GLY262A, GLY262B, LYS149A, LYS149B, MET145A, MET145B, MET228A, MET228B, PHE211A, PHE211B, PRO152A, PRO152B, PRO227A, PRO227B, PRO258A, SER208A, SER208B, SER225A, SER225B, TYR210A, TYR210B, VAL148B, VAL226A, VAL226B
• A-C: ALA110A, ALA110C, ALA120A, ALA120C, ALA126A, ALA126C, ALA146A, ALA146C, ALA155A, ALA155C, ALA156A, ALA156C, ALA163A, ALA163C, ALA166A, ALA166C, ALA171A, ALA171C, ALA172A, ALA172C, ALA176A, ALA176C, ALA99A, ALA99C, ARG111A, ARG111C, ARG129A, ARG129C, ASN116A, ASN116C, ASN141A, ASN141C, ASN153A, ASN153C, ASP103A, ASP103C, ASP107A, ASP107C, ASP108A, ASP108C, ASP174A, ASP174C, GLN102A, GLN102C, GLN130A, GLN130C, GLN203A, GLN203C, GLN209A, GLN209C, GLU169A, GLU169C, GLU68A, GLU68C, GLY119A, GLY119C, GLY147A, GLY147C, GLY150A, GLY150C, GLY158A, GLY158C, GLY162A, GLY162C, GLY207A, GLY207C, GLY254A, GLY254C, HIS122A, HIS122C, ILE132A, ILE132C, ILE139A, ILE139C, ILE164A, ILE164C, ILE165A, ILE165C, ILE180A, ILE180C, ILE72A, ILE72C, LEU113A, LEU113C, LEU124A, LEU124C, LEU167A, LEU167C, LEU173A, LEU173C, LEU175A, LEU175C, LYS125A, LYS125C, LYS149A, LYS149C, LYS161A, LYS161C, MET131A, MET131C, MET145A, MET145C, MET154A, MET154C, PHE109A, PHE109C, PHE121A, PHE121C, PHE211A, PHE211C, PRO100A, PRO100C, PRO105A, PRO105C, PRO151A, PRO151C, PRO152A, PRO152C, PRO177A, PRO177C, SER106A, SER106C, SER128A, SER128C, SER160A, SER160C, SER208A, SER208C, THR114A, THR114C, THR118A, THR118C, THR159A, THR159C, THR168A, THR168C, THR170A, THR170C, THR253A, THR253C, TYR104A, TYR104C, TYR157A, TYR157C, TYR178A, TYR178C, TYR210A, TYR210C, VAL101A, VAL101C, VAL112A, VAL112C, VAL117A, VAL117C, VAL127A, VAL127C, VAL148A, VAL148C, VAL182A, VAL182C, VAL206A, VAL206C, VAL255C
• A-D: ALA172A, ALA172D, ALA176A, ALA176D, ALA242A, ALA242D, ALA260A, ALA260D, ARG138A, ARG138D, ARG181A, ARG181D, ARG229A, ARG229D, ARG230A, ARG230D, ARG26A, ARG26D, ASN179A, ASN179D, ASN183A, ASN183D, ASN235A, ASN235D, ASN256A, ASN256D, ASP174A, ASP174D, ASP233A, ASP233D, ASP247A, ASP247D, ASP248A, ASP248D, GLU169A, GLU169D, GLU236A, GLU236D, GLU30A, GLU30D, GLY188A, GLY188D, GLY191A, GLY191D, GLY232A, GLY232D, GLY239A, GLY239D, GLY254A, GLY254D, GLY261A, GLY261D, GLY262A, GLY262D, ILE180A, ILE180D, ILE185A, ILE185D, ILE223A, ILE223D, ILE237A, ILE237D, ILE259A, ILE259D, LEU173A, LEU173D, LEU175A, LEU175D, LEU244A, LEU244D, LEU257A, LEU257D, LYS3A, LYS3D, MET145A, MET145D, MET190A, MET190D, MET228A, MET228D, MET252A, MET252D, PHE243A, PHE243D, PHE251A, PHE251D, PRO177A, PRO177D, PRO187A, PRO187D, PRO227A, PRO227D, PRO238A, PRO238D, PRO258A, PRO258D, SER186A, SER186D, SER225A, SER225D, SER249A, SER249D, SER250A, SER250D, THR253A, THR253D, TYR178A, TYR178D, TYR189A, TYR189D, TYR231A, TYR231D, VAL182A, VAL182D, VAL226A, VAL226D, VAL240A, VAL240D, VAL241A, VAL241D, VAL255A, VAL255D
• B-C: ALA172B, ALA172C, ALA176B, ALA176C, ALA242B, ALA242C, ALA260B, ALA260C, ARG138B, ARG138C, ARG181B, ARG181C, ARG229B, ARG229C, ARG230B, ARG230C, ARG26B, ARG26C, ASN179B, ASN179C, ASN183B, ASN183C, ASN235B, ASN235C, ASN256B, ASN256C, ASP174B, ASP174C, ASP233B, ASP233C, ASP247B, ASP247C, ASP248B, ASP248C, GLU169B, GLU169C, GLU236B, GLU236C, GLU30B, GLU30C, GLY188B, GLY188C, GLY191B, GLY191C, GLY232B, GLY232C, GLY239B, GLY239C, GLY254B, GLY254C, GLY261B, GLY261C, GLY262B, GLY262C, ILE180B, ILE180C, ILE185B, ILE185C, ILE223B, ILE223C, ILE234C, ILE237B, ILE237C, ILE259B, ILE259C, LEU173B, LEU173C, LEU175B, LEU175C, LEU244B, LEU244C, LEU257B, LEU257C, MET145B, MET145C, MET190B, MET190C, MET228B, MET228C, MET252B, MET252C, PHE243B, PHE243C, PHE251B, PHE251C, PRO177B, PRO177C, PRO187B, PRO187C, PRO227B, PRO227C, PRO238B, PRO238C, PRO258B, PRO258C, SER186B, SER186C, SER225B, SER225C, SER249B, SER249C, SER250B, SER250C, THR253B, THR253C, TYR178B, TYR178C, TYR189B, TYR189C, TYR231B, TYR231C, VAL182B, VAL182C, VAL226B, VAL226C, VAL240B, VAL240C, VAL241B, VAL241C, VAL255B, VAL255C
• B-D: ALA110B, ALA110D, ALA120B, ALA120D, ALA126B, ALA126D, ALA146B, ALA146D, ALA155B, ALA155D, ALA156B, ALA156D, ALA163B, ALA163D, ALA166B, ALA166D, ALA171B, ALA171D, ALA172B, ALA172D, ALA176B, ALA176D, ALA99B, ALA99D, ARG111B, ARG111D, ARG129B, ARG129D, ASN116B, ASN116D, ASN141B, ASN141D, ASN153B, ASN153D, ASP103B, ASP103D, ASP107B, ASP107D, ASP108B, ASP108D, ASP174B, ASP174D, GLN102B, GLN102D, GLN130B, GLN130D, GLN203B, GLN203D, GLN209B, GLN209D, GLU169B, GLU169D, GLU68B, GLU68D, GLY119B, GLY119D, GLY147B, GLY147D, GLY150B, GLY150D, GLY158B, GLY158D, GLY162B, GLY162D, GLY207B, GLY207D, GLY254B, GLY254D, HIS122B, HIS122D, ILE132B, ILE132D, ILE139B, ILE139D, ILE164B, ILE164D, ILE165B, ILE165D, ILE180B, ILE180D, ILE72B, ILE72D, LEU113B, LEU113D, LEU124B, LEU124D, LEU167B, LEU167D, LEU173B, LEU173D, LEU175B, LEU175D, LYS125B, LYS125D, LYS149B, LYS149D, LYS161B, LYS161D, MET131B, MET131D, MET145B, MET145D, MET154B, MET154D, PHE109B, PHE109D, PHE121B, PHE121D, PHE211B, PHE211D, PRO100B, PRO100D, PRO105B, PRO105D, PRO151B, PRO151D, PRO152B, PRO152D, PRO177B, PRO177D, SER106B, SER106D, SER128B, SER128D, SER160B, SER160D, SER208B, SER208D, THR114B, THR114D, THR118B, THR118D, THR159B, THR159D, THR168B, THR168D, THR170B, THR170D, THR253B, THR253D, TYR104B, TYR104D, TYR157B, TYR157D, TYR178B, TYR178D, TYR210B, TYR210D, VAL101B, VAL101D, VAL112B, VAL112D, VAL117B, VAL117D, VAL127B, VAL127D, VAL148B, VAL148D, VAL182B, VAL182D, VAL206B, VAL206D, VAL255B, VAL255D
• C-D: ALA260C, ALA260D, ARG229C, ARG229D, GLN209C, GLN209D, GLN221C, GLN221D, GLY224C, GLY224D, GLY261C, GLY261D, GLY262C, GLY262D, LYS149C, LYS149D, MET145C, MET145D, MET228C, MET228D, PHE211C, PHE211D, PRO152C, PRO152D, PRO227C, PRO227D, PRO258C, SER208C, SER208D, SER225C, SER225D, TYR210C, TYR210D, VAL148C, VAL148D, VAL226C, VAL226D
• D-H: ALA43H, ALA70D, ALA70H, ARG41D, ARG41H, ARG52D, ARG59D, ARG59H, ARG80D, ARG80H, ASN40D, ASN40H, ASP76D, ASP76H, ASP81D, ASP81H, CYS63H, GLU42D, GLU42H, GLU45D, GLU45H, GLU48D, GLU57D, GLU69D, GLU69H, GLY73D, GLY73H, ILE72D, ILE72H, LEU36D, LEU44D, LEU44H, LYS46H, MET39D, MET39H, PHE82D, SER60D, SER60H, SER67H, SER77D, SER77H, THR74H, TYR61D, TYR61H, VAL62D, VAL62H, VAL71H, VAL75H, VAL78H
• E-F: ALA260E, ALA260F, ARG229E, ARG229F, GLN209E, GLN209F, GLN221E, GLN221F, GLY224E, GLY224F, GLY261E, GLY261F, GLY262E, GLY262F, LYS149E, LYS149F, MET145E, MET145F, MET228E, MET228F, PHE211E, PHE211F, PRO152E, PRO152F, PRO227E, PRO227F, SER208E, SER208F, SER225E, SER225F, TYR210E, TYR210F, VAL148E, VAL148F, VAL226E, VAL226F
• E-G: ALA110E, ALA110G, ALA120E, ALA120G, ALA126E, ALA126G, ALA146E, ALA146G, ALA155E, ALA155G, ALA156E, ALA156G, ALA163E, ALA163G, ALA166E, ALA166G, ALA171E, ALA171G, ALA172E, ALA172G, ALA176E, ALA176G, ALA99E, ALA99G, ARG111E, ARG111G, ARG129E, ARG129G, ASN116E, ASN116G, ASN141E, ASN141G, ASN153E, ASN153G, ASP103E, ASP103G, ASP107E, ASP107G, ASP108E, ASP108G, ASP174E, ASP174G, GLN102E, GLN102G, GLN130E, GLN130G, GLN203E, GLN203G, GLN209E, GLN209G, GLU169E, GLU169G, GLU68E, GLU68G, GLY119E, GLY119G, GLY147E, GLY147G, GLY150E, GLY150G, GLY158E, GLY158G, GLY162E, GLY162G, GLY207G, GLY254E, GLY254G, HIS122E, HIS122G, ILE115G, ILE132E, ILE132G, ILE139E, ILE139G, ILE164E, ILE164G, ILE165E, ILE165G, ILE180E, ILE180G, ILE72E, ILE72G, LEU113E, LEU113G, LEU124E, LEU124G, LEU167E, LEU167G, LEU173E, LEU173G, LEU175E, LEU175G, LYS125E, LYS125G, LYS149E, LYS149G, LYS161E, LYS161G, MET131E, MET131G, MET145E, MET145G, MET154E, MET154G, PHE109E, PHE109G, PHE121E, PHE121G, PHE211E, PHE211G, PRO100E, PRO100G, PRO105E, PRO105G, PRO151E, PRO151G, PRO152E, PRO152G, PRO177E, PRO177G, SER106E, SER106G, SER128E, SER128G, SER160E, SER160G, SER208E, SER208G, THR114E, THR114G, THR118E, THR118G, THR133G, THR159E, THR159G, THR168E, THR168G, THR170E, THR170G, THR253E, THR253G, TYR104E, TYR104G, TYR157E, TYR157G, TYR178E, TYR178G, TYR210E, TYR210G, VAL101E, VAL101G, VAL112E, VAL112G, VAL117E, VAL117G, VAL127E, VAL127G, VAL148E, VAL148G, VAL182E, VAL182G, VAL206E, VAL206G, VAL255E, VAL255G
• E-H: ALA172E, ALA172H, ALA176E, ALA176H, ALA242E, ALA242H, ALA260E, ALA260H, ARG138E, ARG138H, ARG181E, ARG181H, ARG229E, ARG229H, ARG230E, ARG230H, ARG26E, ARG26H, ASN179E, ASN179H, ASN183E, ASN183H, ASN235E, ASN235H, ASN256E, ASN256H, ASP174E, ASP174H, ASP233E, ASP233H, ASP247E, ASP247H, ASP248E, ASP248H, GLU169E, GLU169H, GLU236E, GLU236H, GLU30E, GLU30H, GLY188E, GLY188H, GLY191E, GLY191H, GLY232E, GLY232H, GLY239E, GLY239H, GLY254E, GLY254H, GLY261E, GLY261H, GLY262E, GLY262H, ILE180E, ILE180H, ILE185E, ILE185H, ILE223E, ILE223H, ILE237E, ILE237H, ILE259E, ILE259H, LEU173E, LEU173H, LEU175E, LEU175H, LEU244E, LEU244H, LEU257E, LEU257H, LYS4H, MET145E, MET145H, MET190E, MET190H, MET228E, MET228H, MET252E, MET252H, PHE243E, PHE243H, PHE251E, PHE251H, PRO177E, PRO177H, PRO187E, PRO187H, PRO227E, PRO227H, PRO238E, PRO238H, PRO258E, PRO258H, SER186E, SER186H, SER225E, SER225H, SER249E, SER249H, SER250E, SER250H, THR253E, THR253H, TYR178E, TYR178H, TYR189E, TYR189H, TYR231E, TYR231H, VAL182E, VAL182H, VAL226E, VAL226H, VAL240E, VAL240H, VAL241E, VAL241H, VAL255E, VAL255H
• F-G: ALA172F, ALA172G, ALA176F, ALA176G, ALA242F, ALA242G, ALA260F, ALA260G, ARG138F, ARG138G, ARG181F, ARG181G, ARG229F, ARG229G, ARG230F, ARG230G, ARG26F, ARG26G, ASN179F, ASN179G, ASN183F, ASN183G, ASN235F, ASN235G, ASN256F, ASN256G, ASP174F, ASP174G, ASP233F, ASP233G, ASP247F, ASP247G, ASP248F, ASP248G, GLU169F, GLU169G, GLU236F, GLU236G, GLU30F, GLU30G, GLY188F, GLY188G, GLY191F, GLY191G, GLY232F, GLY232G, GLY239F, GLY239G, GLY254F, GLY254G, GLY261F, GLY261G, GLY262F, GLY262G, ILE180F, ILE180G, ILE185F, ILE185G, ILE223F, ILE223G, ILE237F, ILE237G, ILE259F, ILE259G, LEU173F, LEU173G, LEU175F, LEU175G, LEU244F, LEU244G, LEU257F, LEU257G, LYS3F, LYS3G, MET145F, MET145G, MET190F, MET190G, MET228F, MET228G, MET252F, MET252G, PHE243F, PHE243G, PHE251F, PHE251G, PRO177F, PRO177G, PRO187F, PRO187G, PRO227F, PRO227G, PRO238F, PRO238G, PRO258F, PRO258G, SER186F, SER186G, SER225F, SER225G, SER249F, SER249G, SER250F, SER250G, THR253F, THR253G, TYR178F, TYR178G, TYR189F, TYR189G, TYR231F, TYR231G, VAL182F, VAL182G, VAL226F, VAL226G, VAL240F, VAL240G, VAL241F, VAL241G, VAL255F, VAL255G
• F-H: ALA110F, ALA110H, ALA120F, ALA120H, ALA126F, ALA126H, ALA146F, ALA146H, ALA155F, ALA155H, ALA156F, ALA156H, ALA163F, ALA163H, ALA166F, ALA166H, ALA171F, ALA171H, ALA172F, ALA172H, ALA176F, ALA176H, ALA99F, ALA99H, ARG111F, ARG111H, ARG129F, ARG129H, ASN116F, ASN116H, ASN141F, ASN141H, ASN153F, ASN153H, ASN179F, ASP103F, ASP103H, ASP107F, ASP107H, ASP108F, ASP108H, ASP174F, ASP174H, GLN102F, GLN102H, GLN130F, GLN130H, GLN203F, GLN203H, GLN209F, GLN209H, GLU169F, GLU169H, GLU68F, GLU68H, GLY119F, GLY119H, GLY147F, GLY147H, GLY150F, GLY150H, GLY158F, GLY158H, GLY162F, GLY162H, GLY207F, GLY254F, GLY254H, HIS122F, HIS122H, ILE132F, ILE132H, ILE139F, ILE139H, ILE164F, ILE164H, ILE165F, ILE165H, ILE180F, ILE180H, ILE72F, ILE72H, LEU113F, LEU113H, LEU124F, LEU124H, LEU167F, LEU167H, LEU173F, LEU173H, LEU175F, LEU175H, LYS125F, LYS125H, LYS149F, LYS149H, LYS161F, LYS161H, MET131F, MET131H, MET145F, MET145H, MET154F, MET154H, PHE109F, PHE109H, PHE121F, PHE121H, PHE211F, PHE211H, PRO100F, PRO100H, PRO105F, PRO105H, PRO151F, PRO151H, PRO152F, PRO152H, PRO177F, PRO177H, SER106F, SER106H, SER128F, SER128H, SER160F, SER160H, SER208F, SER208H, THR114F, THR114H, THR118F, THR118H, THR159F, THR159H, THR168F, THR168H, THR170F, THR170H, THR253F, THR253H, TYR104F, TYR104H, TYR157F, TYR157H, TYR178F, TYR178H, TYR210F, TYR210H, VAL101F, VAL101H, VAL112F, VAL112H, VAL117F, VAL117H, VAL127F, VAL127H, VAL148F, VAL148H, VAL182F, VAL182H, VAL206F, VAL206H, VAL255F
• G-H: ALA260G, ALA260H, ARG229G, ARG229H, GLN209G, GLN209H, GLN221G, GLN221H, GLY224G, GLY224H, GLY261G, GLY261H, GLY262G, GLY262H, LYS149G, LYS149H, MET145G, MET145H, MET228G, MET228H, PHE211G, PHE211H, PRO152G, PRO152H, PRO227G, PRO227H, PRO258H, SER208G, SER208H, SER225G, SER225H, TYR210G, TYR210H, VAL148H, VAL226G, VAL226H