1MMF

crystal structure of substrate free form of glycerol dehydratase

• Total interactions analyzed: 15
• Total true interactions: 9
• Strongest Interaction:
  • Chains: A-L
  • Int. Res.: 350
  • Norm. En. per Res.: -5.3151
• 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	-39.23	13.688	-362.583	-388.125	155	24	8	15581	0	27	32
A-G	-82.8057	-184.452	-723.974	-991.2316	238	30	28	31410	11	74	53
A-L	-283.4851	-333.4881	-1243.3	-1860.2733	350	76	28	50041	31	149	85
A-E	0.0	-2.6445	-7.0468	-9.6913	10	0	0	438	0	4	1
B-G	0.0	0.0	-11.3226	-11.3226	19	0	0	876	0	9	3
B-L	-4.7741	-9.4035	-27.0376	-41.2151	20	0	1	1445	0	15	4
L-E	-37.1067	3.4307	-334.081	-367.757	153	38	8	15802	0	26	33
L-M	-58.4721	-184.136	-739.0	-981.608	242	40	26	31598	14	73	52
E-M	0.0	-2.1075	-13.0438	-15.1513	19	1	0	1083	0	8	3

Interface residues

• A-B: ALA165B, ALA167B, ALA168B, ALA177A, ALA207A, ALA231A, ALA267A, ALA300A, ALA309A, ALA376A, ARG141B, ARG160B, ARG178A, ARG345A, ARG346A, ARG452A, ARG76B, ASN117B, ASN138B, ASN147A, ASN155B, ASN16A, ASN370A, ASN373A, ASN379A, ASN453A, ASP150A, ASP156B, ASP18A, ASP235A, ASP237A, ASP238A, ASP336A, ASP372A, ASP381A, ASP79B, CYS303A, GLN100B, GLN123B, GLN157B, GLN17A, GLN180B, GLN337A, GLU119B, GLU146B, GLU205A, GLU206A, GLU209A, GLU266A, GLU26A, GLU27A, GLU383A, GLU456A, GLU462A, GLY175A, GLY19A, GLY22A, GLY236A, GLY264A, GLY270A, GLY28A, GLY305A, GLY308A, GLY377A, HIS108B, HIS144A, HIS171B, HIS341A, ILE107B, ILE172B, ILE176A, ILE21A, ILE304A, LEU112B, LEU113B, LEU115B, LEU118B, LEU120B, LEU126B, LEU148A, LEU169B, LEU20A, LEU268A, LEU29A, LEU458A, LEU46B, LYS102B, LYS149A, LYS162B, LYS166B, LYS173B, LYS176B, LYS243A, MET158B, MET164B, MET269A, MET277A, MET306A, MET374A, PHE121B, PHE163B, PHE170B, PHE233A, PHE339A, PHE375A, PHE82B, PRO114B, PRO148B, PRO14A, PRO150B, PRO152B, PRO161B, PRO369A, SER116B, SER122B, SER147B, SER149B, SER225A, SER265A, SER272A, SER302A, SER340A, SER342A, SER378A, SER459A, SER78B, SER81B, THR146A, THR175B, THR208A, THR234A, THR307A, THR338A, THR77B, TRP24A, TYR142B, TYR179A, TYR227A, TYR271A, TYR371A, VAL151B, VAL153B, VAL154B, VAL159B, VAL174A, VAL178B, VAL179B, VAL204A, VAL232A, VAL301A, VAL310A, VAL368A, VAL454A, VAL455A, VAL80B
• A-G: ALA104A, ALA117G, ALA122G, ALA128G, ALA135A, ALA14G, ALA207A, ALA231A, ALA244A, ALA247A, ALA249A, ALA251A, ALA291A, ALA477A, ALA487A, ALA507A, ALA518A, ALA58G, ALA61G, ALA68G, ALA70G, ALA71A, ALA76G, ALA77G, ALA81G, ALA89G, ALA93G, ARG125G, ARG134A, ARG134G, ARG136A, ARG16G, ARG215A, ARG253A, ARG480A, ARG48G, ARG495A, ARG497A, ARG51G, ARG57A, ARG65A, ARG66G, ARG71G, ARG74G, ARG75G, ARG76A, ARG86G, ARG95G, ARG98G, ARG99A, ASN120G, ASN468A, ASN489A, ASN492A, ASN520A, ASN523A, ASN72G, ASN73A, ASN92G, ASP10G, ASP235A, ASP237A, ASP238A, ASP31G, ASP328A, ASP359A, ASP46G, ASP473A, ASP485A, ASP501A, ASP521A, ASP58A, ASP61A, ASP64A, ASP69A, ASP84G, GLN132G, GLN133G, GLN294A, GLN45G, GLN496A, GLN504A, GLN512A, GLN57G, GLN59A, GLN59G, GLN63G, GLN65G, GLU100A, GLU126G, GLU129G, GLU205A, GLU206A, GLU209A, GLU211A, GLU230A, GLU273A, GLU330A, GLU35G, GLU484A, GLU514A, GLU62G, GLU78G, GLU85G, GLY213A, GLY216A, GLY236A, GLY254A, GLY290A, GLY292A, GLY295A, GLY40G, GLY43G, GLY471A, GLY476A, GLY500A, HIS135G, HIS67G, ILE103A, ILE107G, ILE21G, ILE32G, ILE469A, ILE474A, ILE486A, ILE490A, ILE49G, ILE508A, ILE522A, ILE60G, ILE63A, ILE72A, ILE80G, ILE82G, ILE87G, ILE90G, LEU104G, LEU111G, LEU13G, LEU210A, LEU212A, LEU22G, LEU246A, LEU255A, LEU29G, LEU327A, LEU329A, LEU34G, LEU38G, LEU472A, LEU478A, LEU491A, LEU494A, LEU503A, LEU54G, LEU79G, LEU88G, LEU94G, LYS136G, LYS243A, LYS256A, LYS27G, LYS289A, LYS36G, LYS55A, MET133A, MET214A, MET257A, MET493A, MET62A, MET64G, PHE123G, PHE233A, PHE245A, PHE483A, PHE513A, PHE60A, PHE66A, PHE73G, PHE97G, PRO12G, PRO18G, PRO240A, PRO24G, PRO28G, PRO44G, PRO83G, PRO96G, SER127G, SER225A, SER242A, SER248A, SER252A, SER479A, SER481A, SER488A, SER506A, SER50G, SER517A, THR107A, THR15G, THR208A, THR234A, THR239A, THR23G, THR25G, THR288A, THR30G, THR33G, THR470A, THR499A, THR505A, THR53G, TRP241A, TYR11G, TYR131G, TYR250A, TYR259A, TYR502A, TYR56G, TYR70A, TYR91G, VAL119G, VAL124G, VAL130G, VAL224A, VAL232A, VAL293A, VAL37G, VAL42G, VAL475A, VAL47G, VAL498A, VAL515A, VAL516A, VAL519A, VAL69G, VAL74A
• A-L: ALA119A, ALA119L, ALA11A, ALA11L, ALA129A, ALA129L, ALA157A, ALA157L, ALA159A, ALA159L, ALA162A, ALA162L, ALA309A, ALA309L, ALA316A, ALA316L, ALA31A, ALA31L, ALA348A, ALA348L, ALA367A, ALA367L, ALA382A, ALA382L, ALA407A, ALA407L, ALA411A, ALA439A, ALA439L, ALA440A, ALA440L, ALA443A, ALA443L, ALA540A, ALA540L, ALA85A, ALA85L, ALA89A, ALA89L, ALA8A, ALA8L, ARG134A, ARG13A, ARG13L, ARG165A, ARG165L, ARG315A, ARG315L, ARG345A, ARG345L, ARG346A, ARG346L, ARG349A, ARG349L, ARG393A, ARG393L, ARG3A, ARG3L, ARG413A, ARG413L, ARG533A, ARG533L, ARG6A, ARG6L, ARG90A, ARG90L, ASN122A, ASN122L, ASN16A, ASN16L, ASN370A, ASN370L, ASN379A, ASN379L, ASN389A, ASN389L, ASN447A, ASN447L, ASN544A, ASN544L, ASP158A, ASP158L, ASP18A, ASP18L, ASP33A, ASP33L, ASP343A, ASP343L, ASP372A, ASP372L, ASP381A, ASP381L, ASP384A, ASP384L, ASP386A, ASP386L, ASP387A, ASP387L, ASP394A, ASP394L, ASP552A, ASP552L, ASP94A, ASP94L, GLN120A, GLN120L, GLN12A, GLN12L, GLN131A, GLN131L, GLN154A, GLN154L, GLN17A, GLN17L, GLN353A, GLN353L, GLN392A, GLN392L, GLN414A, GLN526A, GLN526L, GLN550A, GLN550L, GLU125A, GLU125L, GLU161A, GLU161L, GLU23A, GLU23L, GLU26A, GLU26L, GLU27A, GLU27L, GLU383A, GLU383L, GLU406A, GLU406L, GLU408A, GLU408L, GLU438A, GLU438L, GLU448A, GLU448L, GLU87A, GLU87L, GLY19A, GLY19L, GLY22A, GLY22L, GLY308A, GLY308L, GLY313A, GLY313L, GLY357A, GLY357L, GLY445A, GLY445L, GLY527A, GLY527L, GLY529A, GLY529L, GLY531A, GLY531L, GLY547A, GLY547L, HIS144L, HIS341A, HIS341L, HIS444A, HIS444L, HIS96A, HIS96L, ILE164A, ILE164L, ILE21A, ILE21L, ILE30A, ILE30L, ILE314A, ILE314L, ILE344A, ILE344L, ILE390A, ILE390L, ILE410A, ILE410L, ILE412L, ILE534A, ILE534L, ILE542A, ILE542L, ILE545A, ILE545L, ILE554L, ILE88A, ILE88L, ILE95A, ILE95L, LEU10A, LEU10L, LEU130A, LEU130L, LEU20A, LEU20L, LEU29A, LEU29L, LEU318A, LEU318L, LEU351A, LEU351L, LEU355A, LEU355L, LEU391A, LEU391L, LEU395A, LEU395L, LEU92A, LEU92L, LYS132A, LYS132L, LYS2A, LYS2L, LYS543A, LYS543L, LYS5A, LYS5L, MET118A, MET118L, MET121A, MET121L, MET126A, MET126L, MET127A, MET127L, MET128A, MET128L, MET1A, MET1L, MET306L, MET32A, MET32L, MET352A, MET352L, MET354A, MET354L, MET396A, MET396L, MET91A, MET91L, PHE339A, PHE339L, PHE380A, PHE380L, PHE385A, PHE385L, PHE7A, PHE7L, PRO14A, PRO14L, PRO25A, PRO25L, PRO311A, PRO311L, PRO356A, PRO356L, PRO369A, PRO369L, PRO403A, PRO403L, PRO528A, PRO528L, PRO546A, PRO546L, PRO551A, PRO551L, SER312A, SER312L, SER340A, SER340L, SER342A, SER342L, SER366A, SER366L, SER446A, SER446L, SER4A, SER4L, THR307A, THR307L, THR347A, THR347L, THR350A, THR350L, THR405A, THR405L, THR409A, THR409L, THR441A, THR441L, THR530A, THR530L, THR553L, TRP24A, TRP24L, TRP539A, TRP539L, TYR365A, TYR365L, TYR371A, TYR371L, TYR388A, TYR388L, TYR442A, TYR442L, TYR525A, TYR525L, TYR532A, TYR532L, VAL117A, VAL117L, VAL123A, VAL123L, VAL124A, VAL124L, VAL145A, VAL145L, VAL15A, VAL15L, VAL310A, VAL310L, VAL317A, VAL317L, VAL368A, VAL368L, VAL397A, VAL397L, VAL404A, VAL404L, VAL548A, VAL548L, VAL549A, VAL549L, VAL86A, VAL86L, VAL93A, VAL93L, VAL97A, VAL97L, VAL9A, VAL9L
• A-E: ALA165E, ALA168E, ASP552A, GLN550A, ILE172E, LEU169E, LYS166E, LYS173E, PRO551A, VAL549A
• B-G: ARG76B, ARG95G, ARG98G, ASN92G, ASP181B, HIS135G, LEU112B, LEU113B, LEU115B, LEU88G, LYS139G, PHE82B, PHE97G, PRO114B, PRO96G, SER116B, THR77B, TRP85B, TYR91G
• B-L: ALA165B, ALA167B, ASP48B, ASP552L, GLN42B, GLN550L, GLU555L, HIS43B, HIS44B, ILE172B, ILE554L, LEU169B, LEU46B, LYS166B, LYS173B, PHE170B, PRO551L, THR45B, THR553L, VAL549L
• L-E: ALA165E, ALA167E, ALA168E, ALA177L, ALA207L, ALA231L, ALA267L, ALA300L, ALA309L, ALA376L, ARG141E, ARG160E, ARG178L, ARG345L, ARG346L, ARG76E, ASN117E, ASN138E, ASN147L, ASN155E, ASN370L, ASN373L, ASN379L, ASN453L, ASP150L, ASP156E, ASP18L, ASP235L, ASP237L, ASP238L, ASP336L, ASP372L, ASP381L, ASP79E, CYS303L, GLN100E, GLN123E, GLN157E, GLN17L, GLN337L, GLU119E, GLU146E, GLU205L, GLU206L, GLU209L, GLU211L, GLU266L, GLU26L, GLU27L, GLU456L, GLU462L, GLY175L, GLY19L, GLY22L, GLY236L, GLY264L, GLY270L, GLY28L, GLY305L, GLY308L, GLY377L, HIS108E, HIS144L, HIS171E, HIS341L, ILE107E, ILE172E, ILE176L, ILE21L, ILE304L, LEU112E, LEU113E, LEU115E, LEU118E, LEU120E, LEU126E, LEU148L, LEU169E, LEU20L, LEU268L, LEU29L, LEU458L, LEU46E, LYS102E, LYS149L, LYS162E, LYS166E, LYS173E, LYS176E, LYS243L, MET158E, MET164E, MET269L, MET277L, MET306L, MET374L, PHE121E, PHE163E, PHE170E, PHE233L, PHE339L, PHE375L, PHE82E, PRO114E, PRO148E, PRO14L, PRO150E, PRO152E, PRO161E, PRO369L, PRO36E, SER116E, SER122E, SER147E, SER149E, SER225L, SER265L, SER272L, SER302L, SER340L, SER342L, SER378L, SER459L, SER78E, SER81E, THR146L, THR175E, THR208L, THR234L, THR263L, THR307L, THR338L, THR77E, TRP24L, TYR142E, TYR179L, TYR227L, TYR271L, TYR371L, VAL151E, VAL153E, VAL154E, VAL159E, VAL174L, VAL178E, VAL204L, VAL232L, VAL301L, VAL310L, VAL368L, VAL454L, VAL455L, VAL80E
• L-M: ALA104L, ALA117M, ALA122M, ALA128M, ALA135L, ALA14M, ALA207L, ALA231L, ALA244L, ALA247L, ALA249L, ALA251L, ALA291L, ALA477L, ALA487L, ALA507L, ALA518L, ALA58M, ALA61M, ALA68M, ALA70M, ALA71L, ALA76M, ALA77M, ALA81M, ALA89M, ALA93M, ARG125M, ARG134L, ARG134M, ARG136L, ARG16M, ARG215L, ARG253L, ARG283L, ARG480L, ARG48M, ARG495L, ARG497L, ARG51M, ARG57L, ARG65L, ARG66M, ARG71M, ARG74M, ARG75M, ARG76L, ARG86M, ARG95M, ARG98M, ARG99L, ASN120M, ASN468L, ASN489L, ASN492L, ASN520L, ASN523L, ASN72M, ASN73L, ASN92M, ASP235L, ASP237L, ASP238L, ASP31M, ASP328L, ASP46M, ASP473L, ASP485L, ASP501L, ASP521L, ASP58L, ASP61L, ASP64L, ASP69L, ASP84M, GLN132M, GLN133M, GLN294L, GLN45M, GLN496L, GLN504L, GLN57M, GLN59L, GLN59M, GLN63M, GLN65M, GLU100L, GLU126M, GLU129M, GLU205L, GLU206L, GLU209L, GLU211L, GLU230L, GLU273L, GLU330L, GLU35M, GLU41M, GLU484L, GLU514L, GLU62M, GLU78M, GLU85M, GLY213L, GLY216L, GLY236L, GLY254L, GLY290L, GLY292L, GLY295L, GLY40M, GLY43M, GLY471L, GLY476L, GLY500L, HIS135M, HIS20M, HIS67M, ILE103L, ILE107M, ILE21M, ILE32M, ILE469L, ILE474L, ILE486L, ILE490L, ILE49M, ILE508L, ILE522L, ILE60M, ILE63L, ILE72L, ILE80M, ILE82M, ILE87M, ILE90M, LEU104M, LEU111M, LEU13M, LEU210L, LEU212L, LEU22M, LEU246L, LEU255L, LEU29M, LEU327L, LEU329L, LEU34M, LEU38M, LEU472L, LEU478L, LEU48L, LEU491L, LEU494L, LEU503L, LEU509L, LEU54M, LEU79M, LEU88M, LEU94M, LYS136M, LYS243L, LYS256L, LYS27M, LYS289L, LYS36M, LYS55L, MET133L, MET214L, MET257L, MET493L, MET62L, MET64M, PHE123M, PHE233L, PHE245L, PHE483L, PHE513L, PHE60L, PHE66L, PHE73M, PHE97M, PRO12M, PRO18M, PRO240L, PRO24M, PRO28M, PRO44M, PRO83M, PRO96M, SER127M, SER242L, SER248L, SER252L, SER325L, SER39M, SER479L, SER481L, SER488L, SER506L, SER50M, SER517L, THR107L, THR15M, THR208L, THR229L, THR234L, THR239L, THR23M, THR288L, THR30M, THR33M, THR470L, THR499L, THR505L, THR53M, TRP241L, TYR11M, TYR131M, TYR250L, TYR259L, TYR502L, TYR56M, TYR70L, TYR91M, VAL119M, VAL124M, VAL130M, VAL204L, VAL224L, VAL232L, VAL293L, VAL37M, VAL42M, VAL475L, VAL47M, VAL498L, VAL515L, VAL516L, VAL519L, VAL69M, VAL74L
• E-M: ARG76E, ARG95M, ARG98M, ASN92M, ASP181E, ASP86E, HIS135M, LEU113E, LEU115E, LEU88M, LYS139M, PHE82E, PHE97M, PRO114E, PRO96M, SER116E, THR77E, TRP85E, TYR91M