3I3O

2.06 angstrom resolution crystal structure of a short chain dehydrogenase from bacillus anthracis str. 'ames ancestor' in complex with nad-acetone

• Total interactions analyzed: 28
• Total true interactions: 13
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 159
  • Norm. En. per Res.: -4.1413
• 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	-98.8412	4.4997	-551.591	-645.9325	159	18	6	20144	0	28	33
A-C	0.0	0.0	-61.0219	-61.0219	33	0	0	2283	0	2	1
A-D	-66.2812	-66.7359	-475.302	-608.3191	153	15	28	19222	8	46	23
B-C	-58.1313	-67.2994	-467.738	-593.1687	152	18	28	19315	7	47	23
B-D	0.0	0.0	-60.4077	-60.4077	34	1	0	2226	0	2	1
B-E	-53.9338	-52.5741	-96.0528	-202.5607	59	5	0	4770	2	23	18
C-D	-104.8703	0.3827	-553.98	-658.4676	159	18	6	20353	1	28	32
E-F	-112.016	5.8629	-537.048	-643.201	158	19	5	20057	0	28	32
E-G	0.0	0.0	-61.2641	-61.2641	35	1	0	2259	0	2	1
E-H	-63.7722	-57.6778	-476.703	-598.153	152	16	26	19310	5	46	22
F-G	-61.5538	-66.344	-471.523	-599.4208	154	18	27	19209	6	47	23
F-H	0.0	0.0	-60.6351	-60.6351	33	1	0	2221	0	2	1
G-H	-87.2573	3.5804	-514.997	-598.6738	157	14	6	19445	0	25	32

Interface residues

• A-B: ALA202A, ALA202B, ALA222A, ALA222B, ALA259A, ALA259B, ALA261A, ALA261B, ARG205A, ARG205B, ARG217A, ARG217B, ARG251A, ARG251B, ASN219A, ASN219B, ASN246A, ASN246B, ASN281A, ASN281B, ASN287A, ASN287B, ASN35A, ASN35B, ASP269A, ASP269B, ASP33A, ASP33B, GLN209A, GLN209B, GLN213A, GLN213B, GLN250A, GLN250B, GLN254A, GLN254B, GLN276A, GLN276B, GLU257A, GLU257B, GLU40A, GLU40B, GLU67A, GLU67B, GLY215A, GLY215B, GLY224A, GLY224B, GLY244A, GLY244B, GLY253A, GLY253B, GLY275A, GLY275B, GLY282A, GLY282B, GLY283A, GLY283B, GLY288A, GLY288B, GLY38A, GLY38B, HIS279A, HIS279B, ILE181A, ILE181B, ILE216A, ILE216B, ILE226A, ILE226B, ILE278A, ILE278B, ILE285A, ILE285B, LEU207A, LEU207B, LEU258A, LEU258B, LEU265A, LEU265B, LYS37A, LYS37B, LYS41A, LYS41B, LYS43A, LYS43B, MET249A, MET249B, MET277A, MET277B, PHE243A, PHE243B, PHE7B, PRO223A, PRO223B, PRO225A, PRO225B, PRO248A, PRO248B, PRO252A, PRO252B, PRO260A, PRO260B, SER206A, SER206B, SER208A, SER208B, SER210A, SER210B, SER245A, SER245B, SER267A, SER267B, SER268A, SER268B, SER270A, SER270B, SER271A, SER271B, SER39A, SER39B, THR204A, THR204B, THR274A, THR274B, TRP227A, TRP227B, TYR184A, TYR184B, TYR256A, TYR256B, TYR262A, TYR262B, TYR264A, TYR264B, TYR272A, TYR272B, TYR36A, TYR36B, VAL201A, VAL201B, VAL212A, VAL212B, VAL218A, VAL218B, VAL221A, VAL221B, VAL247A, VAL247B, VAL263A, VAL263B, VAL273A, VAL273B, VAL280A, VAL280B, VAL284A, VAL284B, VAL286A, VAL286B
• A-C: ALA183A, ALA183C, ARG205A, ARG205C, ASN187A, ASN187C, ASN287A, ASN287C, GLU185A, GLU185C, GLY186A, GLY186C, GLY283A, GLY288A, GLY288C, HIS279A, HIS279C, ILE181A, ILE181C, ILE285A, ILE285C, MET277A, MET277C, TYR184A, TYR184C, VAL182A, VAL182C, VAL201A, VAL201C, VAL284A, VAL284C, VAL286A, VAL286C
• A-D: ALA144A, ALA144D, ALA164A, ALA164D, ALA165A, ALA165D, ALA183A, ALA183D, ALA195A, ALA195D, ALA199A, ALA199D, ALA202A, ALA202D, ARG152A, ARG152D, ARG205A, ARG205D, ASN128A, ASN128D, ASN187A, ASN187D, ASN287A, ASN287D, ASP192A, ASP192D, GLN107D, GLN136A, GLN136D, GLN137A, GLN137D, GLN146A, GLN146D, GLN209A, GLN209D, GLN213A, GLN213D, GLU106A, GLU106D, GLU140A, GLU140D, GLU145A, GLU145D, GLU148A, GLU148D, GLU185A, GLU185D, GLU188A, GLU188D, GLY138A, GLY138D, GLY186A, GLY186D, GLY198A, GLY198D, GLY288A, GLY288D, HIS160A, HIS160D, HIS279A, HIS279D, ILE142A, ILE142D, ILE155A, ILE155D, ILE175A, ILE175D, ILE181A, ILE181D, ILE191A, ILE191D, ILE200A, ILE200D, LEU126A, LEU126D, LEU139A, LEU139D, LEU147A, LEU147D, LEU166A, LEU166D, LEU169A, LEU169D, LEU190A, LEU190D, LEU207A, LEU207D, LEU211A, LEU211D, LYS110A, LYS110D, LYS149A, LYS149D, LYS163A, LYS163D, LYS197A, LYS197D, LYS214A, LYS214D, PHE151A, PHE151D, PHE156A, PHE156D, PHE159A, PHE159D, PHE203A, PHE203D, SER104A, SER104D, SER157A, SER157D, SER167A, SER167D, SER194A, SER194D, SER206A, SER206D, SER208A, SER208D, SER210A, SER210D, THR143A, THR143D, THR150A, THR150D, THR162A, THR162D, THR189A, THR189D, THR196A, THR196D, THR204A, THR204D, TYR141A, TYR141D, TYR158A, TYR158D, TYR184A, TYR184D, TYR193A, TYR193D, VAL161A, VAL161D, VAL182A, VAL182D, VAL201A, VAL201D, VAL212A, VAL212D, VAL218A, VAL218D, VAL286A, VAL286D
• B-C: ALA144B, ALA144C, ALA164B, ALA164C, ALA165B, ALA165C, ALA183B, ALA183C, ALA195B, ALA195C, ALA199B, ALA199C, ALA202B, ALA202C, ARG152B, ARG152C, ARG205B, ARG205C, ASN128B, ASN128C, ASN187B, ASN187C, ASN287B, ASN287C, ASP192B, ASP192C, GLN136B, GLN136C, GLN137B, GLN137C, GLN146B, GLN146C, GLN209B, GLN209C, GLN213B, GLN213C, GLU106B, GLU106C, GLU140B, GLU140C, GLU145B, GLU145C, GLU148B, GLU148C, GLU185B, GLU185C, GLU188B, GLU188C, GLY138B, GLY138C, GLY186B, GLY186C, GLY198B, GLY198C, GLY288B, GLY288C, HIS160B, HIS160C, HIS279B, HIS279C, ILE142B, ILE142C, ILE155B, ILE155C, ILE175B, ILE175C, ILE181B, ILE181C, ILE191B, ILE191C, ILE200B, ILE200C, LEU126B, LEU126C, LEU139B, LEU139C, LEU147B, LEU147C, LEU166B, LEU166C, LEU169B, LEU169C, LEU190B, LEU190C, LEU207B, LEU207C, LEU211B, LEU211C, LYS110B, LYS110C, LYS149B, LYS149C, LYS163B, LYS163C, LYS197B, LYS197C, LYS214B, LYS214C, PHE151B, PHE151C, PHE156B, PHE156C, PHE159B, PHE159C, PHE203B, PHE203C, SER104B, SER104C, SER157B, SER157C, SER167B, SER167C, SER194B, SER194C, SER206B, SER206C, SER208B, SER208C, SER210B, SER210C, THR143B, THR143C, THR150B, THR150C, THR162B, THR162C, THR189B, THR189C, THR196B, THR196C, THR204B, THR204C, TYR141B, TYR141C, TYR158B, TYR158C, TYR184B, TYR184C, TYR193B, TYR193C, VAL161B, VAL161C, VAL182B, VAL182C, VAL201B, VAL201C, VAL212B, VAL212C, VAL218B, VAL218C, VAL286B, VAL286C
• B-D: ALA183B, ALA183D, ARG205B, ARG205D, ASN187B, ASN187D, ASN287B, ASN287D, GLU185B, GLU185D, GLU188B, GLY186B, GLY186D, GLY288B, GLY288D, HIS279B, HIS279D, ILE181B, ILE181D, ILE285B, ILE285D, MET277B, MET277D, PRO248D, TYR184B, TYR184D, VAL182B, VAL182D, VAL201B, VAL201D, VAL284B, VAL284D, VAL286B, VAL286D
• B-E: ALA72B, ALA72E, ALA82B, ALA82E, ARG118B, ARG118E, ASN46B, ASN46E, ASN70E, ASN83B, ASN83E, ASP77B, ASP77E, CYS96B, CYS96E, GLN114B, GLN114E, GLN119B, GLN119E, GLN87B, GLN87E, GLU115B, GLU115E, GLU79B, GLU79E, GLU90B, GLU90E, GLY101E, GLY121B, GLY121E, GLY93B, GLY93E, ILE71E, ILE73B, ILE73E, LEU120B, LEU120E, LEU98B, LEU98E, LEU99B, LEU99E, LYS86B, LYS86E, LYS95B, LYS95E, PRO100B, PRO100E, SER122B, SER122E, THR116B, THR116E, TYR75B, TYR75E, VAL117B, VAL117E, VAL94B, VAL94E, VAL97B, VAL97E
• C-D: ALA202C, ALA202D, ALA222C, ALA222D, ALA259C, ALA259D, ALA261C, ALA261D, ARG205C, ARG205D, ARG217C, ARG217D, ARG251C, ARG251D, ASN219C, ASN219D, ASN246C, ASN246D, ASN281C, ASN281D, ASN287C, ASN287D, ASN35C, ASN35D, ASP269C, ASP269D, ASP33C, ASP33D, GLN209C, GLN209D, GLN213C, GLN213D, GLN250C, GLN250D, GLN254C, GLN254D, GLN276C, GLN276D, GLU257C, GLU257D, GLU40C, GLU40D, GLU67C, GLU67D, GLY215C, GLY215D, GLY224C, GLY224D, GLY244C, GLY244D, GLY253C, GLY253D, GLY275C, GLY275D, GLY282C, GLY282D, GLY283C, GLY283D, GLY288C, GLY288D, GLY38C, GLY38D, HIS279C, HIS279D, ILE181C, ILE181D, ILE216C, ILE216D, ILE226C, ILE226D, ILE278C, ILE278D, ILE285C, ILE285D, LEU207C, LEU207D, LEU258C, LEU258D, LEU265C, LEU265D, LEU42D, LYS37C, LYS37D, LYS41C, LYS41D, LYS43C, LYS43D, MET249C, MET249D, MET277C, MET277D, PHE243C, PHE243D, PHE7D, PRO223C, PRO223D, PRO225C, PRO225D, PRO248C, PRO248D, PRO252C, PRO252D, PRO260C, PRO260D, SER206C, SER206D, SER208C, SER208D, SER210C, SER210D, SER245D, SER267C, SER267D, SER268C, SER268D, SER270C, SER270D, SER271C, SER271D, SER39C, SER39D, THR204C, THR204D, THR274C, THR274D, TRP227C, TRP227D, TYR184C, TYR184D, TYR256C, TYR256D, TYR262C, TYR262D, TYR264C, TYR264D, TYR272C, TYR272D, TYR36C, TYR36D, VAL201C, VAL201D, VAL212C, VAL212D, VAL218C, VAL218D, VAL221C, VAL221D, VAL247C, VAL247D, VAL263C, VAL263D, VAL273C, VAL273D, VAL280C, VAL280D, VAL284C, VAL284D, VAL286C, VAL286D
• E-F: ALA202E, ALA202F, ALA222E, ALA222F, ALA259E, ALA259F, ALA261E, ALA261F, ARG205E, ARG205F, ARG217E, ARG217F, ARG251E, ARG251F, ASN219E, ASN219F, ASN246E, ASN246F, ASN281E, ASN281F, ASN287E, ASN287F, ASN35E, ASN35F, ASP269E, ASP269F, ASP33E, ASP33F, GLN209E, GLN209F, GLN213E, GLN213F, GLN250E, GLN250F, GLN254E, GLN254F, GLN276E, GLN276F, GLU257E, GLU257F, GLU40E, GLU40F, GLU67E, GLU67F, GLY215E, GLY215F, GLY224E, GLY224F, GLY244E, GLY244F, GLY253E, GLY253F, GLY275E, GLY275F, GLY282E, GLY282F, GLY283E, GLY283F, GLY288E, GLY288F, GLY38E, GLY38F, HIS279E, HIS279F, ILE181E, ILE181F, ILE216E, ILE216F, ILE226E, ILE226F, ILE278E, ILE278F, ILE285E, ILE285F, LEU207E, LEU207F, LEU258E, LEU258F, LEU265E, LEU265F, LYS37E, LYS37F, LYS41E, LYS41F, LYS43E, LYS43F, MET249E, MET249F, MET277E, MET277F, PHE243E, PHE243F, PRO223E, PRO223F, PRO225E, PRO225F, PRO248E, PRO248F, PRO252E, PRO252F, PRO260E, PRO260F, SER206E, SER206F, SER208E, SER208F, SER210E, SER210F, SER245E, SER245F, SER267E, SER267F, SER268E, SER268F, SER270E, SER270F, SER271E, SER271F, SER39E, SER39F, THR204E, THR204F, THR274E, THR274F, TRP227E, TRP227F, TYR184E, TYR184F, TYR256E, TYR256F, TYR262E, TYR262F, TYR264E, TYR264F, TYR272E, TYR272F, TYR36E, TYR36F, VAL201E, VAL201F, VAL212E, VAL212F, VAL218E, VAL218F, VAL221E, VAL221F, VAL247E, VAL247F, VAL263E, VAL263F, VAL273E, VAL273F, VAL280E, VAL280F, VAL284E, VAL284F, VAL286E, VAL286F
• E-G: ALA183E, ALA183G, ARG205E, ARG205G, ASN187E, ASN187G, ASN287E, ASN287G, GLU185E, GLU185G, GLU188E, GLY186E, GLY186G, GLY283E, GLY288E, GLY288G, HIS279E, HIS279G, ILE181E, ILE181G, ILE285E, ILE285G, MET277E, MET277G, PRO248G, TYR184E, TYR184G, VAL182E, VAL182G, VAL201E, VAL201G, VAL284E, VAL284G, VAL286E, VAL286G
• E-H: ALA144E, ALA144H, ALA164E, ALA164H, ALA165E, ALA165H, ALA183E, ALA183H, ALA195E, ALA195H, ALA199E, ALA199H, ALA202E, ALA202H, ARG152E, ARG152H, ARG205E, ARG205H, ASN128H, ASN187E, ASN187H, ASN287E, ASN287H, ASP192E, ASP192H, GLN136E, GLN136H, GLN137E, GLN137H, GLN146E, GLN146H, GLN209E, GLN209H, GLN213E, GLN213H, GLU106E, GLU106H, GLU140E, GLU140H, GLU145E, GLU145H, GLU148E, GLU148H, GLU185E, GLU185H, GLU188E, GLU188H, GLY138E, GLY138H, GLY186E, GLY186H, GLY198E, GLY198H, GLY288E, GLY288H, HIS160E, HIS160H, HIS168H, HIS279E, HIS279H, ILE142E, ILE142H, ILE155E, ILE155H, ILE175E, ILE175H, ILE181E, ILE181H, ILE191E, ILE191H, ILE200E, ILE200H, LEU126E, LEU126H, LEU139E, LEU139H, LEU147E, LEU147H, LEU166E, LEU166H, LEU169E, LEU169H, LEU190E, LEU190H, LEU207E, LEU207H, LEU211E, LEU211H, LYS110E, LYS110H, LYS149E, LYS149H, LYS163E, LYS163H, LYS197E, LYS197H, LYS214E, LYS214H, PHE151E, PHE151H, PHE156E, PHE156H, PHE159E, PHE159H, PHE203E, PHE203H, SER104E, SER104H, SER157E, SER157H, SER167E, SER167H, SER194E, SER194H, SER206E, SER206H, SER208E, SER208H, SER210E, SER210H, THR143E, THR143H, THR150E, THR150H, THR162E, THR162H, THR189E, THR189H, THR196E, THR196H, THR204E, THR204H, TYR141E, TYR141H, TYR158E, TYR158H, TYR184E, TYR184H, TYR193E, TYR193H, VAL161E, VAL161H, VAL182E, VAL182H, VAL201E, VAL201H, VAL212E, VAL212H, VAL218E, VAL218H, VAL286E, VAL286H
• F-G: ALA144F, ALA144G, ALA164F, ALA164G, ALA165F, ALA165G, ALA183F, ALA183G, ALA195F, ALA195G, ALA199F, ALA199G, ALA202F, ALA202G, ARG152F, ARG152G, ARG205F, ARG205G, ASN128F, ASN128G, ASN187F, ASN187G, ASN287F, ASN287G, ASP192F, ASP192G, GLN107F, GLN107G, GLN136F, GLN136G, GLN137F, GLN137G, GLN146F, GLN146G, GLN209F, GLN209G, GLN213F, GLN213G, GLU106F, GLU106G, GLU140F, GLU140G, GLU145F, GLU145G, GLU148F, GLU148G, GLU185F, GLU185G, GLU188F, GLU188G, GLY138F, GLY138G, GLY186F, GLY186G, GLY198F, GLY198G, GLY288F, GLY288G, HIS160F, HIS160G, HIS279F, HIS279G, ILE142F, ILE142G, ILE155F, ILE155G, ILE175F, ILE175G, ILE181F, ILE181G, ILE191F, ILE191G, ILE200F, ILE200G, LEU126F, LEU126G, LEU139F, LEU139G, LEU147F, LEU147G, LEU166F, LEU166G, LEU169F, LEU169G, LEU190F, LEU190G, LEU207F, LEU207G, LEU211F, LEU211G, LYS110F, LYS110G, LYS149F, LYS149G, LYS163F, LYS163G, LYS197F, LYS197G, LYS214F, LYS214G, PHE151F, PHE151G, PHE156F, PHE156G, PHE159F, PHE159G, PHE203F, PHE203G, SER104F, SER104G, SER157F, SER157G, SER167F, SER167G, SER194F, SER194G, SER206F, SER206G, SER208F, SER208G, SER210F, SER210G, THR143F, THR143G, THR150F, THR150G, THR162F, THR162G, THR189F, THR189G, THR196F, THR196G, THR204F, THR204G, TYR141F, TYR141G, TYR158F, TYR158G, TYR184F, TYR184G, TYR193F, TYR193G, VAL161F, VAL161G, VAL182F, VAL182G, VAL201F, VAL201G, VAL212F, VAL212G, VAL218F, VAL218G, VAL286F, VAL286G
• F-H: ALA183F, ALA183H, ARG205F, ARG205H, ASN187F, ASN187H, ASN287F, ASN287H, GLU185F, GLU185H, GLY186F, GLY186H, GLY283F, GLY288F, GLY288H, HIS279F, HIS279H, ILE181F, ILE181H, ILE285F, ILE285H, MET277F, MET277H, TYR184F, TYR184H, VAL182F, VAL182H, VAL201F, VAL201H, VAL284F, VAL284H, VAL286F, VAL286H
• G-H: ALA202G, ALA202H, ALA222G, ALA222H, ALA259G, ALA259H, ALA261G, ALA261H, ARG205G, ARG205H, ARG217G, ARG217H, ARG251G, ARG251H, ASN219G, ASN219H, ASN246G, ASN281G, ASN281H, ASN287G, ASN287H, ASN35G, ASN35H, ASP269G, ASP269H, ASP33G, ASP33H, GLN171H, GLN209G, GLN209H, GLN213G, GLN213H, GLN250G, GLN250H, GLN254G, GLN254H, GLN276G, GLN276H, GLU257G, GLU257H, GLU40G, GLU40H, GLU67G, GLU67H, GLY215G, GLY215H, GLY224G, GLY224H, GLY244G, GLY244H, GLY253G, GLY253H, GLY275G, GLY275H, GLY282G, GLY282H, GLY283G, GLY283H, GLY288G, GLY288H, GLY38G, GLY38H, HIS279G, HIS279H, ILE181G, ILE181H, ILE216G, ILE216H, ILE226G, ILE226H, ILE278G, ILE278H, ILE285G, ILE285H, ILE56G, LEU207G, LEU207H, LEU211G, LEU258G, LEU258H, LEU265G, LEU265H, LYS37G, LYS37H, LYS41G, LYS41H, LYS43G, MET249G, MET249H, MET277G, MET277H, PHE243H, PRO223G, PRO223H, PRO225G, PRO225H, PRO248G, PRO248H, PRO252G, PRO252H, PRO260G, PRO260H, SER206G, SER206H, SER208G, SER208H, SER210G, SER210H, SER245G, SER245H, SER267G, SER267H, SER268G, SER268H, SER270G, SER270H, SER271G, SER271H, SER39G, SER39H, THR204G, THR204H, THR274G, THR274H, TRP227H, TYR184G, TYR184H, TYR256G, TYR256H, TYR262G, TYR262H, TYR264G, TYR264H, TYR272G, TYR272H, TYR36G, TYR36H, VAL201G, VAL201H, VAL212G, VAL212H, VAL218G, VAL218H, VAL221G, VAL221H, VAL247G, VAL247H, VAL263G, VAL263H, VAL273G, VAL273H, VAL280G, VAL280H, VAL284G, VAL284H, VAL286G, VAL286H