3PRJ

role of packing defects in the evolution of allostery and induced fit in human udp-glucose dehydrogenase.

• Total interactions analyzed: 15
• Total true interactions: 11
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 217
  • Norm. En. per Res.: -3.7241
• 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	-29.4583	-61.3787	-668.666	-759.503	211	14	38	29201	4	37	47
A-C	-33.84	-35.1269	-128.127	-197.0938	76	19	1	6395	4	24	25
A-E	-55.3944	-38.4467	-98.8049	-192.6459	80	50	1	7555	3	24	26
A-F	0.0	0.0	12.5565	12.5565	14	7	0	289	0	0	0
B-C	0.0	0.0	0.0755	0.0755	14	7	0	281	0	0	0
B-D	-43.4933	-30.5588	-147.839	-221.8912	75	10	1	6546	3	22	26
B-F	-36.3742	-31.5395	-149.972	-217.8857	76	10	1	6496	3	23	25
C-D	-29.99	-55.4269	-708.846	-794.2629	215	18	40	30058	4	41	45
C-E	0.0	0.0	-0.0031	-0.0031	2	0	0	3	0	0	0
D-F	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	0	0
E-F	-42.6039	-55.3041	-710.218	-808.126	217	23	40	30130	4	43	45

Interface residues

• A-B: ALA164A, ALA164B, ALA222A, ALA222B, ALA223A, ALA223B, ALA225A, ALA225B, ALA228A, ALA228B, ALA239A, ALA239B, ALA243A, ALA243B, ALA246A, ALA246B, ALA252A, ALA252B, ALA254A, ALA254B, ALA297A, ALA297B, ARG135A, ARG135B, ARG177A, ARG177B, 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, GLU165A, GLU165B, GLU184A, GLU184B, GLU206A, GLU206B, GLU217A, GLU217B, GLU242A, GLU242B, GLU250A, GLU250B, GLU295A, GLU295B, GLY245A, GLY245B, GLY256A, GLY256B, GLY262A, GLY262B, 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, LYS170A, LYS170B, LYS207A, LYS207B, LYS220A, LYS220B, LYS264A, LYS264B, LYS339A, LYS339B, LYS465A, MET257A, MET257B, MET306A, MET306B, PHE162A, PHE162B, PHE226A, PHE226B, PHE265A, PHE265B, PHE272A, PHE272B, PHE277A, PHE277B, PRO160A, PRO175A, PRO175B, PRO294A, PRO294B, SER215A, SER215B, SER216A, SER216B, SER219A, SER219B, SER232A, SER232B, SER233A, SER233B, SER236A, SER236B, SER238A, SER238B, THR167A, THR167B, THR210A, THR210B, THR211A, THR211B, THR244A, THR244B, THR253A, THR253B, TRP214A, TRP214B, TRP300A, TRP300B, TYR299A, TYR299B, TYR309A, TYR309B, VAL178A, VAL178B, VAL248A, VAL248B, VAL251A, VAL251B, VAL285A, VAL285B, VAL296A, VAL296B, VAL303A, VAL303B
• A-C: ALA103C, ALA104C, ALA111C, ALA136C, ALA137C, ALA146C, ALA290C, ALA315A, ALA362A, ALA436A, ARG114C, ARG135C, ARG141C, ARG142C, ARG311A, ARG312A, ARG313A, ARG317A, ARG393A, ASN147C, ASN324A, ASP105C, ASP145C, ASP320A, ASP328A, ASP359A, GLN118C, GLN390A, GLN458A, GLU110C, GLU138C, GLU360A, GLU460A, GLY361A, GLY456A, GLY97C, GLY99C, HIS409A, HIS429A, ILE109C, ILE140C, ILE143C, ILE319A, LEU106C, LEU322A, LEU357A, LEU394A, LEU433A, LYS100C, LYS107C, LYS329A, LYS330A, LYS434A, LYS94C, MET358A, MET432A, MET98C, PHE144C, PHE314A, PHE323A, PHE437A, PRO435A, SER139C, SER316A, SER321A, THR148C, THR325A, THR327A, THR95C, TYR108C, TYR286C, TYR356A, TYR96C, VAL117C, VAL134C, VAL326A
• A-E: ALA103A, ALA104A, ALA111A, 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, PRO435E, PRO92A, SER139A, SER316E, SER321E, THR148A, THR325E, THR327E, THR95A, TYR108A, TYR286A, TYR356E, TYR96A, VAL117A, VAL134A, VAL326E
• A-F: ALA290A, ALA290F, ASN292A, ASN292F, CYS288A, CYS288F, GLU289A, GLU289F, LEU291A, LEU291F, LEU293A, LEU293F, PRO294A, PRO294F
• B-C: ALA290B, ALA290C, ASN292B, ASN292C, CYS288B, CYS288C, GLU289B, GLU289C, LEU291B, LEU291C, LEU293B, LEU293C, PRO294B, PRO294C
• B-D: ALA103B, ALA104B, ALA111B, ALA136B, ALA146B, ALA290B, ALA315D, ALA362D, ALA436D, ARG114B, ARG135B, ARG141B, ARG142B, ARG311D, ARG312D, ARG313D, ARG317D, ARG393D, ASN147B, ASN324D, ASP105B, ASP145B, ASP320D, ASP328D, ASP359D, GLN118B, GLN390D, GLN458D, GLU110B, GLU138B, GLU360D, GLU460D, GLY361D, GLY456D, GLY97B, GLY99B, HIS409D, HIS429D, ILE109B, ILE140B, ILE143B, ILE318D, ILE319D, LEU106B, LEU322D, LEU357D, LEU394D, LEU433D, LYS100B, LYS107B, LYS329D, LYS434D, LYS94B, MET358D, MET432D, MET98B, PHE144B, PHE314D, PHE323D, PHE437D, PRO435D, SER139B, SER316D, SER321D, THR148B, THR325D, THR327D, THR95B, TYR108B, TYR286B, TYR356D, TYR96B, VAL117B, VAL134B, VAL326D
• B-F: ALA103F, ALA104F, ALA111F, ALA136F, ALA137F, ALA146F, ALA290F, ALA315B, ALA362B, ALA436B, ARG114F, ARG135F, ARG141F, ARG142F, ARG311B, ARG312B, ARG313B, ARG317B, ARG393B, ASN147F, ASN324B, ASP105F, ASP145F, ASP320B, ASP328B, ASP359B, GLN118F, GLN390B, GLN458B, GLU110F, GLU138F, GLU360B, GLU460B, GLY361B, GLY456B, GLY97F, GLY99F, HIS409B, HIS429B, ILE109F, ILE140F, ILE143F, ILE319B, LEU106F, LEU322B, LEU357B, LEU394B, LEU433B, LYS100F, LYS107F, LYS329B, LYS434B, LYS94F, MET358B, MET432B, MET98F, PHE144F, PHE314B, PHE323B, PHE437B, PHE439B, PRO435B, SER139F, SER316B, SER321B, THR148F, THR325B, THR327B, THR95F, TYR108F, TYR286F, TYR356B, TYR96F, VAL117F, VAL134F, VAL326B
• C-D: ALA164C, ALA164D, ALA222C, ALA222D, ALA223C, ALA223D, ALA225C, ALA225D, ALA228C, ALA228D, ALA239C, ALA239D, ALA243C, ALA243D, ALA246C, ALA246D, ALA252C, ALA252D, ALA254C, ALA254D, ALA268C, ALA297C, ALA297D, ARG135C, ARG135D, ARG177C, ARG177D, 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, CYS276C, CYS288C, CYS288D, GLN229C, GLN229D, GLN259C, GLN259D, GLN301C, GLN301D, GLN302C, GLN302D, GLN310C, GLN310D, GLU165C, GLU165D, GLU184C, GLU184D, GLU206C, GLU206D, GLU217C, GLU217D, GLU242C, GLU242D, GLU250C, GLU250D, GLU295C, GLU295D, GLY245C, GLY245D, GLY256C, GLY256D, GLY262C, GLY262D, 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, LYS170C, LYS170D, LYS207C, LYS207D, LYS220C, LYS220D, LYS264C, LYS264D, LYS339C, LYS339D, LYS465D, MET257C, MET257D, MET306C, MET306D, PHE162C, PHE162D, PHE226C, PHE226D, PHE265C, PHE265D, PHE272C, PHE272D, PHE277C, PHE277D, PRO160C, PRO160D, PRO175C, PRO175D, PRO204C, PRO294C, PRO294D, SER215C, SER215D, SER216C, SER216D, SER219C, SER219D, SER232C, SER232D, SER233C, SER233D, SER236C, SER236D, SER238C, SER238D, THR167C, THR167D, THR210C, THR210D, THR211C, THR211D, THR244C, THR244D, THR253C, THR253D, TRP214C, TRP214D, TRP300C, TRP300D, TYR299C, TYR299D, TYR309C, TYR309D, VAL178C, VAL178D, VAL248C, VAL248D, VAL251C, VAL251D, VAL285C, VAL285D, VAL296C, VAL296D, VAL303C, VAL303D
• C-E: ASN324C, MET98E
• D-F: ASN324F, MET98D
• E-F: ALA164E, ALA164F, ALA222E, ALA222F, ALA223E, ALA223F, ALA225E, ALA225F, ALA228E, ALA228F, ALA239E, ALA239F, ALA243E, ALA243F, ALA246E, ALA246F, ALA252E, ALA252F, ALA254E, ALA254F, ALA268F, 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, GLU165E, GLU165F, GLU184E, GLU184F, GLU206E, GLU206F, GLU217E, GLU217F, GLU242E, GLU242F, GLU250E, GLU250F, GLU295E, GLU295F, GLY245E, GLY245F, GLY256E, GLY256F, GLY262E, GLY262F, 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, LYS170E, LYS170F, LYS207E, LYS207F, LYS220E, LYS220F, LYS264E, LYS264F, LYS339E, LYS339F, LYS464F, LYS465F, MET257E, MET257F, MET306E, MET306F, PHE162E, PHE162F, PHE226E, PHE226F, PHE265E, PHE265F, PHE272E, PHE272F, PHE277E, PHE277F, PRO160E, PRO160F, PRO175E, PRO175F, PRO204E, PRO294E, PRO294F, SER215E, SER215F, SER216E, SER216F, SER219E, SER219F, SER232E, SER232F, SER233E, SER233F, SER236E, SER236F, SER238E, SER238F, THR167E, THR167F, THR210E, THR210F, THR211E, THR211F, THR244E, THR244F, THR253E, THR253F, TRP214E, TRP214F, TRP300E, TRP300F, TYR299E, TYR299F, TYR309E, TYR309F, VAL178E, VAL178F, VAL248E, VAL248F, VAL251E, VAL251F, VAL285E, VAL285F, VAL296E, VAL296F, VAL303E, VAL303F, VAL466E