3KHU

crystal structure of human udp-glucose dehydrogenase glu161gln, in complex with thiohemiacetal intermediate

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 237
  • Norm. En. per Res.: -4.0111
• Hub Node: A(4)

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	-111.8348	-46.5897	-783.539	-941.9634	236	29	40	32533	0	54	54
A-C	-52.6012	-37.8894	-160.617	-251.1076	78	4	1	6404	4	24	26
A-E	-61.6436	-34.6465	-172.145	-268.4351	81	8	1	6823	4	25	26
A-F	0.0	0.0	-10.3767	-10.3767	9	0	0	215	0	0	0
B-C	0.0	0.0	-8.4761	-8.4761	8	0	0	227	0	0	0
B-D	-52.8419	-37.6213	-156.812	-247.2752	79	6	1	6580	4	24	26
B-F	-59.8979	-32.9422	-167.471	-260.3111	79	7	1	6728	4	25	26
C-D	-96.9813	-47.9	-805.739	-950.6203	237	33	40	32755	0	55	54
C-E	-54.9851	-35.7366	-159.013	-249.7347	78	5	1	6344	4	24	26
D-E	0.0	0.0	-10.1119	-10.1119	9	0	0	216	0	0	0
D-F	-56.0495	-39.3939	-160.76	-256.2034	78	8	1	6408	4	24	26
E-F	-102.1893	-38.4675	-800.289	-940.9459	236	26	39	32809	0	54	54

Interface residues

• A-B: ALA164A, ALA164B, ALA222A, ALA222B, ALA223A, ALA223B, ALA225A, ALA225B, ALA228A, ALA228B, ALA239A, ALA239B, ALA243A, ALA243B, ALA246A, ALA246B, ALA252A, ALA252B, ALA254A, ALA254B, ALA290A, ALA297A, ALA297B, ARG135A, ARG135B, ARG177A, ARG177B, ARG205A, ARG205B, ARG230A, ARG230B, ARG260A, ARG260B, ARG298A, ARG298B, ARG312A, ARG312B, ARG313A, ARG313B, ASN174A, ASN174B, ASN212A, ASN212B, ASN224A, ASN224B, ASN235A, ASN235B, ASN263A, ASN263B, ASN283A, ASN283B, ASN292A, ASN292B, ASN307A, ASN307B, ASP171A, ASP171B, ASP176A, ASP176B, ASP247A, ASP247B, ASP258A, ASP258B, ASP305A, ASP305B, ASP308A, ASP308B, CYS241A, CYS241B, CYS288A, CYS288B, GLN229A, GLN229B, GLN259A, GLN259B, GLN301A, GLN301B, GLN302A, GLN302B, GLN310A, GLN310B, GLU138A, GLU138B, GLU165A, GLU165B, GLU184A, GLU184B, GLU206A, GLU206B, GLU217A, GLU217B, GLU242A, GLU242B, GLU249A, GLU249B, GLU250A, GLU250B, GLU289A, GLU289B, GLU295A, GLU295B, GLY181A, GLY181B, GLY182A, GLY182B, GLY245A, GLY245B, GLY256A, GLY256B, GLY262A, GLY262B, GLY463A, ILE180A, ILE180B, ILE208A, ILE208B, ILE231A, ILE231B, ILE234A, ILE234B, ILE237A, ILE237B, ILE255A, ILE255B, ILE261A, ILE261B, ILE304A, ILE304B, LEU163A, LEU163B, LEU179A, LEU179B, LEU209A, LEU209B, LEU218A, LEU218B, LEU221A, LEU221B, LEU227A, LEU227B, LEU240A, LEU240B, LEU266A, LEU266B, LEU284A, LEU284B, LEU287A, LEU287B, LEU291A, LEU291B, LEU293A, LEU293B, LYS207A, LYS207B, LYS220A, LYS220B, LYS264A, LYS264B, LYS339A, LYS339B, LYS464A, LYS464B, LYS465A, LYS465B, MET257A, MET257B, MET306A, MET306B, PHE162A, PHE162B, PHE226A, PHE226B, PHE265A, PHE265B, PHE272A, PHE272B, PHE277A, PHE277B, PRO160A, PRO160B, PRO175A, PRO175B, PRO204A, PRO204B, PRO294A, PRO294B, SER215A, SER215B, SER216A, SER216B, SER219A, SER219B, SER232A, SER232B, SER233A, SER233B, SER236A, SER236B, SER238A, SER238B, THR167A, THR167B, THR210A, THR210B, THR211A, THR211B, THR213A, THR213B, THR244A, THR244B, THR253A, THR253B, TRP214A, TRP214B, TRP300A, TRP300B, TYR286A, TYR286B, TYR299A, TYR299B, TYR309A, TYR309B, VAL134A, VAL134B, VAL178A, VAL178B, VAL248A, VAL248B, VAL251A, VAL251B, VAL285A, VAL285B, VAL296A, VAL296B, VAL303A, VAL303B
• A-C: ALA103C, ALA104C, ALA111C, ALA113C, ALA136C, ALA146C, ALA290C, ALA315A, ALA362A, ALA436A, ARG102C, ARG114C, ARG135C, ARG141C, ARG142C, ARG311A, ARG312A, ARG313A, ARG317A, ARG393A, ASN147C, ASN283C, ASN324A, ASP105C, ASP145C, ASP320A, ASP328A, ASP359A, GLN118C, GLN390A, GLN458A, GLU110C, GLU138C, GLU360A, GLY361A, GLY456A, GLY97C, GLY99C, HIS409A, HIS429A, ILE109C, ILE140C, ILE143C, ILE318A, ILE319A, LEU106C, LEU322A, LEU357A, LEU394A, LEU433A, LYS100C, LYS107C, LYS329A, LYS355A, LYS434A, LYS94C, MET358A, MET432A, MET98C, PHE144C, PHE314A, PHE323A, PHE437A, PRO133C, PRO435A, SER139C, SER316A, SER321A, THR148C, THR325A, THR327A, THR95C, TYR108C, TYR286C, TYR356A, TYR96C, VAL117C, VAL326A
• A-E: ALA103A, ALA104A, ALA111A, ALA113A, ALA136A, ALA146A, ALA290A, ALA315E, ALA362E, ALA408E, ALA436E, ARG102A, ARG114A, ARG135A, ARG141A, ARG142A, ARG311E, ARG312E, ARG313E, ARG317E, ARG393E, ASN147A, ASN283A, ASN324E, ASP105A, ASP145A, ASP320E, ASP328E, ASP359E, GLN118A, GLN390E, GLN458E, GLU110A, GLU138A, GLU360E, GLU460E, GLY361E, GLY456E, GLY97A, GLY99A, HIS409E, HIS429E, ILE109A, ILE140A, ILE143A, ILE318E, ILE319E, LEU106A, LEU322E, LEU357E, LEU394E, LEU433E, LYS100A, LYS107A, LYS329E, LYS355E, LYS434E, LYS94A, MET358E, MET432E, MET98A, PHE144A, PHE314E, PHE323E, PHE437E, PRO133A, PRO435E, SER139A, SER316E, SER321E, THR148A, THR325E, THR327E, THR95A, TYR108A, TYR286A, TYR356E, TYR96A, VAL117A, VAL326E, VAL466E
• A-F: ALA290A, ASN292A, ASN292F, LEU291A, LEU291F, LEU293A, LEU293F, PRO294A, PRO294F
• B-C: ASN292B, ASN292C, LEU291B, LEU291C, LEU293B, LEU293C, PRO294B, PRO294C
• B-D: ALA103B, ALA104B, ALA111B, ALA113B, ALA136B, ALA146B, ALA290B, ALA315D, ALA362D, ALA436D, ARG102B, ARG114B, ARG135B, ARG141B, ARG142B, ARG311D, ARG312D, ARG313D, ARG317D, ARG393D, ASN147B, ASN283B, ASN324D, ASP105B, ASP145B, ASP320D, ASP328D, ASP359D, GLN118B, GLN390D, GLN458D, GLU110B, GLU138B, GLU360D, GLY361D, GLY456D, GLY97B, GLY99B, HIS409D, HIS429D, ILE109B, ILE140B, ILE143B, ILE318D, ILE319D, LEU106B, LEU322D, LEU357D, LEU394D, LEU433D, LYS100B, LYS107B, LYS329D, LYS355D, LYS434D, LYS94B, MET358D, MET432D, MET98B, PHE144B, PHE314D, PHE323D, PHE437D, PRO133B, PRO435D, SER139B, SER316D, SER321D, THR148B, THR325D, THR327D, THR95B, TYR108B, TYR286B, TYR356D, TYR96B, VAL117B, VAL326D, VAL466D
• B-F: ALA103F, ALA104F, ALA111F, ALA113F, ALA136F, ALA146F, ALA290F, ALA315B, ALA362B, ALA436B, ARG102F, ARG114F, ARG135F, ARG141F, ARG142F, ARG311B, ARG312B, ARG313B, ARG317B, ARG393B, ASN147F, ASN283F, ASN324B, ASP105F, ASP145F, ASP320B, ASP328B, ASP359B, GLN118F, GLN390B, GLN458B, GLU110F, GLU138F, GLU360B, GLY361B, GLY456B, GLY97F, GLY99F, HIS409B, HIS429B, ILE109F, ILE140F, ILE143F, ILE318B, ILE319B, LEU106F, LEU322B, LEU357B, LEU394B, LEU433B, LYS100F, LYS107F, LYS329B, LYS434B, LYS94F, MET358B, MET432B, MET98F, PHE144F, PHE314B, PHE323B, PHE437B, PRO133F, PRO435B, PRO92F, SER139F, SER316B, SER321B, THR148F, THR325B, THR327B, THR95F, TYR108F, TYR286F, TYR356B, TYR96F, VAL117F, VAL326B, VAL466B
• C-D: ALA164C, ALA164D, ALA222C, ALA222D, ALA223C, ALA223D, ALA225C, ALA225D, ALA228C, ALA228D, ALA239C, ALA239D, ALA243C, ALA243D, ALA246C, ALA246D, ALA252C, ALA252D, ALA254C, ALA254D, ALA290C, ALA290D, ALA297C, ALA297D, ARG135C, ARG135D, ARG177C, ARG177D, ARG205C, ARG205D, ARG230C, ARG230D, ARG260C, ARG260D, ARG298C, ARG298D, ARG312C, ARG312D, ARG313C, ARG313D, ASN174C, ASN174D, ASN212C, ASN212D, ASN224C, ASN224D, ASN235C, ASN235D, ASN263C, ASN263D, ASN283C, ASN283D, ASN292C, ASN292D, ASN307C, ASN307D, ASP171C, ASP171D, ASP176C, ASP176D, ASP247C, ASP247D, ASP258C, ASP258D, ASP305C, ASP305D, ASP308C, ASP308D, CYS241C, CYS241D, CYS288C, CYS288D, GLN229C, GLN229D, GLN259C, GLN259D, GLN301C, GLN301D, GLN302C, GLN302D, GLN310C, GLN310D, GLU138C, GLU138D, GLU165C, GLU165D, GLU184C, GLU184D, GLU206C, GLU206D, GLU217C, GLU217D, GLU242C, GLU242D, GLU249C, GLU249D, GLU250C, GLU250D, GLU289C, GLU289D, GLU295C, GLU295D, GLY181C, GLY181D, GLY182C, GLY182D, GLY245C, GLY245D, GLY256C, GLY256D, GLY262C, GLY262D, GLY463C, ILE180C, ILE180D, ILE208C, ILE208D, ILE231C, ILE231D, ILE234C, ILE234D, ILE237C, ILE237D, ILE255C, ILE255D, ILE261C, ILE261D, ILE304C, ILE304D, LEU163C, LEU163D, LEU179C, LEU179D, LEU209C, LEU209D, LEU218C, LEU218D, LEU221C, LEU221D, LEU227C, LEU227D, LEU240C, LEU240D, LEU266C, LEU266D, LEU284C, LEU284D, LEU287C, LEU287D, LEU291C, LEU291D, LEU293C, LEU293D, LYS207C, LYS207D, LYS220C, LYS220D, LYS264C, LYS264D, LYS339C, LYS339D, LYS464C, LYS464D, LYS465C, LYS465D, MET257C, MET257D, MET306C, MET306D, PHE162C, PHE162D, PHE226C, PHE226D, PHE265C, PHE265D, PHE272C, PHE272D, PHE277C, PHE277D, PRO160C, PRO160D, PRO175C, PRO175D, PRO204C, PRO204D, PRO294C, PRO294D, SER215C, SER215D, SER216C, SER216D, SER219C, SER219D, SER232C, SER232D, SER233C, SER233D, SER236C, SER236D, SER238C, SER238D, THR167C, THR167D, THR210C, THR210D, THR211C, THR211D, THR213C, THR213D, THR244C, THR244D, THR253C, THR253D, TRP214C, TRP214D, TRP300C, TRP300D, TYR286C, TYR286D, TYR299C, TYR299D, TYR309C, TYR309D, VAL134C, VAL134D, VAL178C, VAL178D, VAL248C, VAL248D, VAL251C, VAL251D, VAL285C, VAL285D, VAL296C, VAL296D, VAL303C, VAL303D
• C-E: ALA103E, ALA104E, ALA111E, ALA113E, ALA136E, ALA146E, ALA290E, ALA315C, ALA362C, ALA436C, ARG102E, ARG114E, ARG135E, ARG141E, ARG142E, ARG311C, ARG312C, ARG313C, ARG317C, ARG393C, ASN147E, ASN283E, ASN324C, ASP105E, ASP145E, ASP320C, ASP328C, ASP359C, GLN118E, GLN390C, GLN458C, GLU110E, GLU138E, GLU360C, GLY361C, GLY456C, GLY97E, GLY99E, HIS409C, HIS429C, ILE109E, ILE140E, ILE143E, ILE318C, ILE319C, LEU106E, LEU322C, LEU357C, LEU394C, LEU433C, LYS100E, LYS107E, LYS329C, LYS434C, LYS94E, MET358C, MET432C, MET98E, PHE144E, PHE314C, PHE323C, PHE437C, PRO133E, PRO435C, SER139E, SER316C, SER321C, THR148E, THR325C, THR327C, THR95E, TYR108E, TYR286E, TYR356C, TYR96E, VAL117E, VAL326C, VAL466C
• D-E: ALA290E, ASN292D, ASN292E, LEU291D, LEU291E, LEU293D, LEU293E, PRO294D, PRO294E
• D-F: ALA103D, ALA104D, ALA111D, ALA113D, ALA136D, ALA146D, ALA290D, ALA315F, ALA362F, ALA436F, ARG102D, ARG114D, ARG135D, ARG141D, ARG142D, ARG311F, ARG312F, ARG313F, ARG317F, ARG393F, ASN147D, ASN283D, ASN324F, ASP105D, ASP145D, ASP320F, ASP328F, ASP359F, GLN118D, GLN390F, GLN458F, GLU110D, GLU138D, GLU360F, GLY361F, GLY456F, GLY97D, GLY99D, HIS409F, HIS429F, ILE109D, ILE140D, ILE143D, ILE318F, ILE319F, LEU106D, LEU322F, LEU357F, LEU394F, LEU433F, LYS100D, LYS107D, LYS329F, LYS434F, LYS94D, MET358F, MET432F, MET98D, PHE144D, PHE314F, PHE323F, PHE437F, PRO133D, PRO435F, PRO92D, SER139D, SER316F, SER321F, THR148D, THR325F, THR327F, THR95D, TYR108D, TYR286D, TYR356F, TYR96D, VAL117D, VAL326F
• E-F: ALA164E, ALA164F, ALA222E, ALA222F, ALA223E, ALA223F, ALA225E, ALA225F, ALA228E, ALA228F, ALA239E, ALA239F, ALA243E, ALA243F, ALA246E, ALA246F, ALA252E, ALA252F, ALA254E, ALA254F, ALA290E, ALA290F, ALA297E, ALA297F, ARG135E, ARG135F, ARG177E, ARG177F, ARG205E, ARG205F, ARG230E, ARG230F, ARG260E, ARG260F, ARG298E, ARG298F, ARG312E, ARG312F, ARG313E, ARG313F, ASN174E, ASN174F, ASN212E, ASN212F, ASN224E, ASN224F, ASN235E, ASN235F, ASN263E, ASN263F, ASN283E, ASN283F, ASN292E, ASN292F, ASN307E, ASN307F, ASP171E, ASP171F, ASP176E, ASP176F, ASP247E, ASP247F, ASP258E, ASP258F, ASP305E, ASP305F, ASP308E, ASP308F, CYS241E, CYS241F, CYS288E, CYS288F, GLN229E, GLN229F, GLN259E, GLN259F, GLN301E, GLN301F, GLN302E, GLN302F, GLN310E, GLN310F, GLU138E, GLU138F, GLU165E, GLU165F, GLU184E, GLU184F, GLU206E, GLU206F, GLU217E, GLU217F, GLU242E, GLU242F, GLU249E, GLU249F, GLU250E, GLU250F, GLU289E, GLU289F, GLU295E, GLU295F, GLY181E, GLY181F, GLY182E, GLY182F, GLY245E, GLY245F, GLY256E, GLY256F, GLY262E, GLY262F, ILE180E, ILE180F, ILE208E, ILE208F, ILE231E, ILE231F, ILE234E, ILE234F, ILE237E, ILE237F, ILE255E, ILE255F, ILE261E, ILE261F, ILE304E, ILE304F, LEU163E, LEU163F, LEU179E, LEU179F, LEU209E, LEU209F, LEU218E, LEU218F, LEU221E, LEU221F, LEU227E, LEU227F, LEU240E, LEU240F, LEU266E, LEU266F, LEU284E, LEU284F, LEU287E, LEU287F, LEU291E, LEU291F, LEU293E, LEU293F, LYS207E, LYS207F, LYS220E, LYS220F, LYS264E, LYS264F, LYS339E, LYS339F, LYS464E, LYS464F, LYS465E, LYS465F, MET257E, MET257F, MET306E, MET306F, PHE162E, PHE162F, PHE226E, PHE226F, PHE265E, PHE265F, PHE272E, PHE272F, PHE277E, PHE277F, PRO160E, PRO160F, PRO175E, PRO175F, PRO204E, PRO204F, PRO294E, PRO294F, SER215E, SER215F, SER216E, SER216F, SER219E, SER219F, SER232E, SER232F, SER233E, SER233F, SER236E, SER236F, SER238E, SER238F, THR167E, THR167F, THR210E, THR210F, THR211E, THR211F, THR213E, THR213F, THR244E, THR244F, THR253E, THR253F, TRP214E, TRP214F, TRP300E, TRP300F, TYR286E, TYR286F, TYR299E, TYR299F, TYR309E, TYR309F, VAL134E, VAL134F, VAL178E, VAL178F, VAL248E, VAL248F, VAL251E, VAL251F, VAL285E, VAL285F, VAL296E, VAL296F, VAL303E, VAL303F