1S20

a novel nad binding protein revealed by the crystal structure of e. coli 2,3-diketogulonate reductase (yiak) northeast structural genomics consortium target er82

• Total interactions analyzed: 28
• Total true interactions: 11
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 289
  • Norm. En. per Res.: -3.9467
• 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	-163.1961	-39.1265	-895.559	-1097.8816	290	45	48	39304	10	64	61
A-G	-18.6868	-65.0214	-66.5549	-150.2632	62	6	0	3508	5	26	26
A-H	0.0	-25.9926	-21.8588	-47.8514	14	0	0	596	5	8	5
B-E	-9.2515	-59.3577	-60.7664	-129.3756	41	7	0	2603	4	15	13
B-G	0.0	0.0	-0.8033	-0.8033	8	0	0	153	0	4	8
C-D	-186.2332	-50.6436	-903.721	-1140.5978	289	48	51	39460	11	62	56
C-F	0.0	-4.5838	-27.7494	-32.3332	39	2	0	1388	1	25	36
D-F	0.0	0.0	-0.0034	-0.0034	2	0	0	2	0	2	6
E-F	-187.4821	-45.6459	-881.184	-1114.312	291	40	49	38981	10	62	53
E-G	0.0	1.8776	-51.9246	-50.047	40	2	0	2219	3	15	13
G-H	-176.2191	-45.5291	-905.592	-1127.3402	292	42	50	39320	10	65	63

Interface residues

• A-B: ALA101A, ALA101B, ALA102A, ALA102B, ALA110A, ALA110B, ALA142A, ALA142B, ALA149A, ALA149B, ALA162A, ALA162B, ALA237A, ALA237B, ALA244A, ALA244B, ALA247A, ALA247B, ALA265A, ALA265B, ALA279A, ALA291A, ALA291B, ALA294A, ALA294B, ALA299A, ALA299B, ALA75A, ALA75B, ARG112A, ARG112B, ARG153A, ARG153B, ARG217A, ARG217B, ARG277A, ARG277B, ARG283A, ARG283B, ARG293A, ARG293B, ARG301A, ARG301B, ASN113B, ASN139A, ASN139B, ASN157B, ASN204B, ASN253A, ASN253B, ASP103A, ASP103B, ASP172A, ASP172B, ASP196A, ASP196B, ASP234A, ASP234B, ASP242A, ASP242B, ASP252A, ASP252B, ASP269A, ASP269B, ASP273A, ASP273B, ASP278A, ASP278B, ASP286A, ASP286B, ASP295A, ASP295B, CYS152A, CYS152B, GLN251A, GLN251B, GLN282A, GLN282B, GLN298A, GLN298B, GLN78A, GLN78B, GLU151A, GLU151B, GLU202A, GLU202B, GLU248A, GLU248B, GLU267A, GLU267B, GLU292A, GLU292B, GLU296A, GLU296B, GLU77A, GLU77B, GLY105A, GLY105B, GLY107A, GLY107B, GLY131A, GLY131B, GLY134A, GLY134B, GLY148A, GLY148B, GLY155A, GLY155B, GLY197A, GLY197B, GLY203A, GLY203B, GLY222A, GLY222B, GLY226A, GLY226B, GLY228A, GLY228B, GLY243A, GLY243B, GLY274A, GLY304A, GLY304B, GLY74A, GLY74B, HIS104A, HIS104B, HIS305A, HIS305B, ILE106A, ILE106B, ILE133A, ILE133B, ILE135A, ILE135B, ILE141A, ILE141B, ILE154A, ILE154B, ILE160A, ILE160B, ILE163A, ILE163B, ILE231A, ILE231B, ILE236A, ILE236B, ILE262A, ILE262B, ILE264A, ILE264B, ILE266A, ILE266B, ILE272A, ILE272B, ILE284A, ILE284B, ILE300A, ILE300B, ILE70A, ILE70B, ILE76A, ILE76B, LEU100A, LEU100B, LEU108A, LEU108B, LEU159A, LEU159B, LEU193A, LEU193B, LEU205A, LEU205B, LEU219A, LEU219B, LEU233A, LEU233B, LEU239A, LEU239B, LEU240A, LEU240B, LEU271A, LEU271B, LEU281A, LEU281B, LEU302A, LEU302B, LEU73A, LEU73B, LYS150A, LYS150B, LYS207A, LYS207B, LYS225A, LYS225B, LYS270A, LYS270B, LYS280A, LYS280B, PHE178A, PHE178B, PHE199A, PHE199B, PHE263B, PRO145A, PRO145B, PRO146A, PRO146B, PRO158A, PRO158B, PRO164A, PRO164B, PRO194A, PRO194B, PRO220A, PRO220B, PRO303A, PRO303B, SER140A, SER140B, SER165A, SER165B, SER174A, SER174B, SER176A, SER176B, SER179A, SER179B, SER227A, SER227B, SER230A, SER230B, SER241A, SER241B, SER245A, SER245B, SER260A, SER260B, SER290A, SER290B, SER72A, SER72B, THR156A, THR156B, THR169A, THR169B, THR238A, THR238B, THR250A, THR250B, THR276A, THR276B, THR289A, THR289B, THR71A, THR71B, TRP137A, TRP137B, TRP147A, TRP147B, TRP224A, TRP224B, TRP79A, TRP79B, TYR132A, TYR132B, TYR223A, TYR223B, TYR287A, TYR287B, VAL109A, VAL109B, VAL143A, VAL143B, VAL161A, VAL161B, VAL171A, VAL171B, VAL195A, VAL195B, VAL232A, VAL232B, VAL246A, VAL246B, VAL249A, VAL249B, VAL268A, VAL268B, VAL288A, VAL288B
• A-G: ALA279G, ALA291A, ALA291G, ALA299A, ALA299G, ALA312A, ALA312G, ARG277G, ARG283G, ARG293A, ARG293G, ARG301A, ARG301G, ARG316A, ARG316G, ASN297A, ASN317A, ASP273G, ASP278G, ASP286A, ASP286G, ASP295A, GLN282A, GLN282G, GLN298A, GLU292A, GLU296A, GLU306A, GLU306G, GLU313A, GLU313G, GLY274G, HIS305A, HIS305G, ILE168A, ILE168G, ILE300A, ILE300G, LEU302A, LEU302G, LEU310A, LEU310G, LYS280G, PRO167A, PRO167G, PRO275G, SER165A, SER165G, SER290A, SER290G, THR166A, THR166G, THR276G, THR289A, THR289G, THR308A, THR308G, THR309A, THR309G, TRP125A, VAL288A, VAL288G
• A-H: ALA244H, ARG316A, ASN113H, ASN253H, ASN317A, ASP252H, GLN251H, GLU248H, GLU313A, GLY243H, LYS2A, SER245H, SER254H, VAL249H
• B-E: ALA10E, ALA11E, ARG14E, ARG19B, ARG51B, ARG83B, ASN13E, ASN253B, ASN58B, ASP252B, ASP255B, ASP60B, GLN251B, GLN330E, GLN54B, GLN55B, GLN7E, GLU256B, GLU334E, GLU57B, GLU6E, GLY20B, GLY59B, ILE17E, ILE53B, ILE61B, LEU333E, LEU56B, LEU8E, LYS9E, PHE12E, PHE5E, PRO63B, SER18B, SER18E, SER254B, THR4E, TRP326E, TYR257B, VAL15E, VAL3E
• B-G: ALA312G, ARG153B, ARG315G, ARG316G, ASN215B, GLU151B, GLU313G, LYS150B
• C-D: ALA101C, ALA101D, ALA102C, ALA102D, ALA110C, ALA110D, ALA142C, ALA142D, ALA149C, ALA149D, ALA162C, ALA162D, ALA237C, ALA237D, ALA244C, ALA244D, ALA247C, ALA247D, ALA265C, ALA265D, ALA279C, ALA279D, ALA291C, ALA291D, ALA294C, ALA294D, ALA299C, ALA299D, ALA75C, ALA75D, ARG112C, ARG112D, ARG153C, ARG153D, ARG216C, ARG217C, ARG217D, ARG277C, ARG277D, ARG283C, ARG283D, ARG293C, ARG293D, ARG301C, ARG301D, ASN139C, ASN139D, ASN157D, ASN253C, ASN253D, ASP103C, ASP103D, ASP172C, ASP172D, ASP196C, ASP196D, ASP234C, ASP234D, ASP242C, ASP242D, ASP252C, ASP252D, ASP269C, ASP269D, ASP273C, ASP273D, ASP278C, ASP278D, ASP286C, ASP286D, ASP295C, ASP295D, CYS152C, CYS152D, GLN251C, GLN251D, GLN282C, GLN282D, GLN298C, GLN298D, GLN78C, GLN78D, GLU151C, GLU151D, GLU248C, GLU248D, GLU267C, GLU267D, GLU292C, GLU292D, GLU296C, GLU296D, GLU77C, GLU77D, GLY105C, GLY105D, GLY107C, GLY107D, GLY131C, GLY131D, GLY134C, GLY134D, GLY148C, GLY148D, GLY155C, GLY155D, GLY197C, GLY197D, GLY203C, GLY203D, GLY222C, GLY222D, GLY226C, GLY226D, GLY228C, GLY228D, GLY243C, GLY243D, GLY274C, GLY274D, GLY304C, GLY304D, GLY74C, GLY74D, HIS104C, HIS104D, HIS305C, HIS305D, ILE106C, ILE106D, ILE133C, ILE133D, ILE135C, ILE135D, ILE141C, ILE141D, ILE154C, ILE154D, ILE160C, ILE160D, ILE163C, ILE163D, ILE168C, ILE168D, ILE231C, ILE231D, ILE236C, ILE236D, ILE262C, ILE262D, ILE264C, ILE264D, ILE266C, ILE266D, ILE272C, ILE272D, ILE284C, ILE284D, ILE300C, ILE300D, ILE70C, ILE70D, ILE76C, ILE76D, LEU100C, LEU100D, LEU108C, LEU108D, LEU159C, LEU159D, LEU193C, LEU193D, LEU205C, LEU205D, LEU219C, LEU219D, LEU233C, LEU233D, LEU239C, LEU239D, LEU240C, LEU240D, LEU271C, LEU271D, LEU281C, LEU281D, LEU302C, LEU302D, LEU73C, LEU73D, LYS150C, LYS150D, LYS207C, LYS207D, LYS225C, LYS225D, LYS270C, LYS270D, LYS280C, LYS280D, PHE178C, PHE178D, PHE199C, PHE199D, PRO145C, PRO145D, PRO146C, PRO146D, PRO158C, PRO158D, PRO164C, PRO164D, PRO194C, PRO194D, PRO220C, PRO220D, PRO303C, PRO303D, SER140C, SER140D, SER165C, SER165D, SER174C, SER174D, SER176C, SER176D, SER179C, SER179D, SER227C, SER227D, SER230C, SER230D, SER241C, SER241D, SER245C, SER245D, SER260C, SER260D, SER290C, SER290D, SER72C, SER72D, THR156C, THR156D, THR169C, THR169D, THR238C, THR238D, THR250C, THR250D, THR276C, THR276D, THR289C, THR289D, THR71C, THR71D, TRP137C, TRP137D, TRP147C, TRP147D, TRP224C, TRP224D, TRP79C, TRP79D, TYR132C, TYR132D, TYR223C, TYR223D, TYR287C, TYR287D, VAL109D, VAL143C, VAL143D, VAL161C, VAL161D, VAL171C, VAL171D, VAL195C, VAL195D, VAL232C, VAL232D, VAL246C, VAL246D, VAL249C, VAL249D, VAL268C, VAL268D, VAL288C, VAL288D
• C-F: ALA189C, ARG187C, ARG191C, ARG69F, ARG96F, ASN186C, ASN204C, ASP103F, ASP196C, ASP27F, ASP322C, ASP323C, ASP95F, GLN192C, GLN66F, GLU208C, GLU24F, GLU77F, GLU99F, GLY190C, GLY210C, GLY74F, HIS104F, LEU100F, LEU188C, LEU205C, LEU73F, LYS130F, LYS207C, LYS68F, LYS91F, LYS92F, PRO209C, PRO67F, SER324C, SER72F, THR206C, TRP79F, VAL185C
• D-F: ASN204D, ASP64F
• E-F: ALA101E, ALA101F, ALA102E, ALA102F, ALA110E, ALA110F, ALA142E, ALA142F, ALA149E, ALA149F, ALA162E, ALA162F, ALA237E, ALA237F, ALA244E, ALA244F, ALA247E, ALA247F, ALA265E, ALA265F, ALA279F, ALA291E, ALA291F, ALA294E, ALA294F, ALA299E, ALA299F, ALA75E, ALA75F, ARG112E, ARG112F, ARG153E, ARG153F, ARG216E, ARG217E, ARG217F, ARG277E, ARG277F, ARG283E, ARG283F, ARG293E, ARG293F, ARG301E, ARG301F, ASN139E, ASN139F, ASN157E, ASN253E, ASN253F, ASP103E, ASP103F, ASP172E, ASP172F, ASP196E, ASP196F, ASP234E, ASP234F, ASP242E, ASP242F, ASP252E, ASP252F, ASP269E, ASP269F, ASP273E, ASP273F, ASP278E, ASP278F, ASP286E, ASP286F, ASP295E, ASP295F, CYS152E, CYS152F, GLN251E, GLN251F, GLN282E, GLN282F, GLN298E, GLN298F, GLN78E, GLN78F, GLU151E, GLU151F, GLU248E, GLU248F, GLU267E, GLU267F, GLU292E, GLU292F, GLU296E, GLU296F, GLU77E, GLU77F, GLY105E, GLY105F, GLY107E, GLY107F, GLY131E, GLY131F, GLY134E, GLY134F, GLY148E, GLY148F, GLY155E, GLY155F, GLY197E, GLY197F, GLY203E, GLY203F, GLY222E, GLY222F, GLY226E, GLY226F, GLY228E, GLY228F, GLY243E, GLY243F, GLY274E, GLY274F, GLY304E, GLY304F, GLY74E, GLY74F, HIS104E, HIS104F, HIS305E, HIS305F, ILE106E, ILE106F, ILE133E, ILE133F, ILE135E, ILE135F, ILE141E, ILE141F, ILE154E, ILE154F, ILE160E, ILE160F, ILE163E, ILE163F, ILE168E, ILE168F, ILE218E, ILE231E, ILE231F, ILE236E, ILE236F, ILE262E, ILE262F, ILE264E, ILE264F, ILE266E, ILE266F, ILE272E, ILE272F, ILE284E, ILE284F, ILE300E, ILE300F, ILE70E, ILE70F, ILE76E, ILE76F, LEU100E, LEU100F, LEU108E, LEU108F, LEU159E, LEU159F, LEU193E, LEU193F, LEU205E, LEU205F, LEU219E, LEU219F, LEU233E, LEU233F, LEU239E, LEU239F, LEU240E, LEU240F, LEU271E, LEU271F, LEU281E, LEU281F, LEU302E, LEU302F, LEU73E, LEU73F, LYS150E, LYS150F, LYS207E, LYS207F, LYS225E, LYS225F, LYS270E, LYS270F, LYS280E, LYS280F, PHE178E, PHE178F, PHE199E, PHE199F, PHE263E, PHE263F, PRO145E, PRO145F, PRO146E, PRO146F, PRO158E, PRO158F, PRO164E, PRO164F, PRO194E, PRO194F, PRO220E, PRO220F, PRO303E, PRO303F, SER140E, SER140F, SER165E, SER165F, SER174E, SER174F, SER176E, SER176F, SER179E, SER179F, SER227E, SER227F, SER230E, SER230F, SER241E, SER241F, SER245E, SER245F, SER260E, SER260F, SER290E, SER290F, SER72E, SER72F, THR156E, THR169E, THR169F, THR238E, THR238F, THR250E, THR250F, THR276E, THR276F, THR289E, THR289F, THR71E, THR71F, TRP137E, TRP137F, TRP147E, TRP147F, TRP224E, TRP224F, TRP79E, TRP79F, TYR132E, TYR132F, TYR223E, TYR223F, TYR287E, TYR287F, VAL109E, VAL109F, VAL143E, VAL143F, VAL161E, VAL161F, VAL171E, VAL171F, VAL195E, VAL195F, VAL232E, VAL232F, VAL246E, VAL246F, VAL249E, VAL249F, VAL268E, VAL268F, VAL288E, VAL288F
• E-G: ALA10G, ALA11G, ARG14G, ARG19E, ARG51E, ARG83E, ASN13G, ASN253E, ASN58E, ASP252E, ASP255E, ASP60E, GLN251E, GLN330G, GLN54E, GLN55E, GLN7G, GLU256E, GLU334G, GLU57E, GLU6G, GLY20E, GLY59E, HIS335G, ILE17G, ILE53E, ILE61E, ILE62E, LEU333G, LEU56E, LEU8G, LYS9G, PHE5G, SER18G, SER254E, THR4G, TRP326G, TYR257E, VAL15G, VAL3G
• G-H: ALA101G, ALA101H, ALA102G, ALA102H, ALA110G, ALA110H, ALA142G, ALA142H, ALA149G, ALA149H, ALA162G, ALA162H, ALA237G, ALA237H, ALA244G, ALA244H, ALA247G, ALA247H, ALA265G, ALA265H, ALA279G, ALA279H, ALA291G, ALA291H, ALA294G, ALA294H, ALA299G, ALA299H, ALA75G, ALA75H, ARG112G, ARG112H, ARG153G, ARG153H, ARG217G, ARG217H, ARG277G, ARG277H, ARG283G, ARG283H, ARG293G, ARG293H, ARG301G, ARG301H, ASN139G, ASN139H, ASN157G, ASN157H, ASN204G, ASN204H, ASN253G, ASN253H, ASP103G, ASP103H, ASP172G, ASP172H, ASP196G, ASP196H, ASP234G, ASP234H, ASP242G, ASP242H, ASP252G, ASP252H, ASP269G, ASP269H, ASP273G, ASP273H, ASP278G, ASP278H, ASP286G, ASP286H, ASP295G, ASP295H, CYS152G, CYS152H, GLN251G, GLN251H, GLN282G, GLN282H, GLN298G, GLN298H, GLN78G, GLN78H, GLU151G, GLU151H, GLU202G, GLU202H, GLU248G, GLU248H, GLU267G, GLU267H, GLU292G, GLU292H, GLU296G, GLU296H, GLU77G, GLU77H, GLY105G, GLY105H, GLY107G, GLY107H, GLY131G, GLY131H, GLY134G, GLY134H, GLY148G, GLY148H, GLY155G, GLY155H, GLY197G, GLY197H, GLY203G, GLY203H, GLY222G, GLY222H, GLY226G, GLY226H, GLY228G, GLY228H, GLY243G, GLY243H, GLY274G, GLY304G, GLY304H, GLY74G, GLY74H, HIS104G, HIS104H, HIS305G, HIS305H, ILE106G, ILE106H, ILE133G, ILE133H, ILE135G, ILE135H, ILE141G, ILE141H, ILE154G, ILE154H, ILE160G, ILE160H, ILE163G, ILE163H, ILE168G, ILE218G, ILE231G, ILE231H, ILE236G, ILE236H, ILE262G, ILE262H, ILE264G, ILE264H, ILE266G, ILE266H, ILE272G, ILE272H, ILE284G, ILE284H, ILE300G, ILE300H, ILE70G, ILE70H, ILE76G, ILE76H, LEU100G, LEU100H, LEU108G, LEU108H, LEU159G, LEU159H, LEU193G, LEU193H, LEU205G, LEU205H, LEU219G, LEU219H, LEU233G, LEU233H, LEU239G, LEU239H, LEU240G, LEU240H, LEU271G, LEU271H, LEU281G, LEU281H, LEU302G, LEU302H, LEU73G, LEU73H, LYS150G, LYS150H, LYS207G, LYS207H, LYS225G, LYS225H, LYS270G, LYS270H, LYS280G, LYS280H, PHE178G, PHE178H, PHE199G, PHE199H, PRO145G, PRO145H, PRO146G, PRO146H, PRO158G, PRO158H, PRO164G, PRO164H, PRO194G, PRO194H, PRO220G, PRO220H, PRO303G, PRO303H, SER140G, SER140H, SER165G, SER165H, SER174G, SER174H, SER176G, SER176H, SER179G, SER179H, SER227G, SER227H, SER230G, SER230H, SER241G, SER241H, SER245G, SER245H, SER260G, SER260H, SER290G, SER290H, SER72G, SER72H, THR156G, THR156H, THR169G, THR169H, THR238G, THR238H, THR250G, THR250H, THR276G, THR276H, THR289G, THR289H, THR71G, THR71H, TRP137G, TRP137H, TRP147G, TRP147H, TRP224G, TRP224H, TRP79G, TRP79H, TYR132G, TYR132H, TYR223G, TYR223H, TYR287G, TYR287H, VAL109G, VAL143G, VAL143H, VAL161G, VAL161H, VAL171G, VAL171H, VAL195G, VAL195H, VAL232G, VAL232H, VAL246G, VAL246H, VAL249G, VAL249H, VAL268G, VAL268H, VAL288G, VAL288H