1UC4

structure of diol dehydratase complexed with (s)-1,2- propanediol

• Total interactions analyzed: 15
• Total true interactions: 9
• Strongest Interaction:
  • Chains: A-L
  • Int. Res.: 345
  • Norm. En. per Res.: -5.5943
• 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	-65.6235	3.6238	-314.746	-376.7458	145	11	6	12947	2	23	25
A-G	-118.1485	-229.7479	-813.047	-1160.9434	243	23	29	32116	16	75	66
A-L	-271.2485	-331.399	-1327.39	-1930.0375	345	34	34	49578	33	183	116
A-E	0.0	0.0	-8.2216	-8.2216	9	0	0	402	0	2	0
B-G	-9.5301	0.1228	-23.9255	-33.3328	29	3	0	1245	0	6	9
B-L	0.0	0.0	-9.9357	-9.9357	10	0	0	505	0	2	0
L-E	-64.4162	14.3832	-362.507	-412.54	156	22	6	15068	2	24	29
L-M	-132.1168	-205.8194	-800.837	-1138.7732	244	38	29	32389	13	77	63
E-M	-9.9565	0.7343	-25.9216	-35.1438	29	1	0	1195	0	7	8

Interface residues

• A-B: ALA114B, ALA174A, ALA176A, ALA192B, ALA198B, ALA201B, ALA206A, ALA271A, ALA308A, ALA375A, ARG177A, ARG193B, ARG344A, ARG345A, ASN146A, ASN150B, ASN15A, ASN188B, ASN369A, ASN372A, ASN378A, ASP112B, ASP17A, ASP189B, ASP234A, ASP236A, ASP237A, ASP335A, ASP371A, ASP380A, CYS302A, GLN133B, GLN142B, GLN156B, GLN16A, GLN182B, GLN190B, GLN197B, GLN267A, GLN336A, GLU152B, GLU204A, GLU205A, GLU25A, GLU265A, GLU26A, GLU272A, GLU382A, GLY18A, GLY235A, GLY263A, GLY269A, GLY273A, GLY27A, GLY304A, GLY376A, HIS143A, HIS204B, HIS340A, ILE140B, ILE202B, ILE205B, ILE303A, ILE453A, ILE457A, ILE79B, LEU145B, LEU148B, LEU151B, LEU153B, LEU187B, LEU203A, LEU203B, LYS109B, LYS135B, LYS148A, LYS195B, LYS199B, LYS206B, LYS209B, LYS21A, LYS242A, MET191B, MET268A, MET276A, MET373A, PHE108B, PHE115B, PHE19A, PHE232A, PHE28A, PHE338A, PHE374A, PRO13A, PRO146B, PRO147B, PRO155B, PRO181B, PRO183B, PRO185B, PRO194B, PRO230A, PRO306A, PRO368A, SER110B, SER111B, SER149B, SER180B, SER200B, SER224A, SER262A, SER264A, SER299A, SER301A, SER307A, SER341A, SER377A, THR137B, THR145A, THR186B, THR207A, THR208B, THR213B, THR233A, THR337A, THR339A, TRP23A, TYR175B, TYR196B, TYR226A, TYR270A, TYR370A, VAL113B, VAL118B, VAL147A, VAL175A, VAL184B, VAL20A, VAL211B, VAL231A, VAL266A, VAL300A, VAL305A, VAL309A, VAL454A
• A-G: ALA102G, ALA108G, ALA109G, ALA113G, ALA125G, ALA134A, ALA149G, ALA153G, ALA154G, ALA159G, ALA160G, ALA206A, ALA246A, ALA250A, ALA289A, ALA290A, ALA46G, ALA476A, ALA478A, ALA486A, ALA495A, ALA506A, ALA517A, ALA56G, ALA76G, ALA90G, ALA93G, ALA96G, ARG100G, ARG107G, ARG118G, ARG127G, ARG130G, ARG133A, ARG135A, ARG157G, ARG166G, ARG252A, ARG257A, ARG39G, ARG68A, ARG80G, ARG98A, ARG98G, ASN104G, ASN124G, ASN467A, ASN469A, ASN47G, ASN491A, ASN519A, ASN522A, ASN68G, ASN72A, ASN72G, ASP116G, ASP117G, ASP173G, ASP234A, ASP236A, ASP237A, ASP327A, ASP42G, ASP484A, ASP488A, ASP500A, ASP511A, ASP520A, ASP58A, ASP60A, ASP62G, ASP63A, ASP63G, ASP78G, ASP95G, ASP99G, CYS152G, GLN293A, GLN479A, GLN487A, GLN493A, GLN513A, GLN77G, GLN89G, GLU106G, GLU110G, GLU121G, GLU158G, GLU165G, GLU204A, GLU205A, GLU208A, GLU229A, GLU272A, GLU329A, GLU472A, GLU67G, GLY212A, GLY215A, GLY235A, GLY243A, GLY253A, GLY291A, GLY294A, GLY470A, GLY480A, GLY499A, GLY512A, GLY70A, GLY97G, HIS49G, HIS503A, HIS64A, ILE119G, ILE122G, ILE139G, ILE223A, ILE492A, ILE507A, ILE508A, ILE62A, ILE71A, ILE81G, ILE92G, LEU101G, LEU111G, LEU120G, LEU126G, LEU136G, LEU143G, LEU162G, LEU169G, LEU209A, LEU211A, LEU214A, LEU245A, LEU254A, LEU326A, LEU328A, LEU45G, LEU471A, LEU477A, LEU490A, LEU497A, LEU502A, LEU515A, LEU61A, LEU61G, LEU66G, LEU70G, LEU86G, LEU88G, LYS167G, LYS168G, LYS210A, LYS242A, LYS255A, LYS288A, LYS475A, LYS48G, LYS494A, LYS496A, LYS54A, LYS54G, LYS59G, LYS73G, LYS94G, MET103G, MET213A, MET256A, MET489A, MET79G, PHE105G, PHE155G, PHE232A, PHE244A, PHE258A, PHE482A, PHE59A, PHE64G, PHE65A, PRO103A, PRO115G, PRO128G, PRO230A, PRO239A, PRO44G, PRO50G, PRO83G, SER224A, SER241A, SER247A, SER248A, SER251A, SER41G, SER505A, SER516A, SER57A, SER71G, SER91G, THR106A, THR112G, THR161G, THR207A, THR233A, THR238A, THR287A, THR483A, THR498A, THR504A, THR55G, THR57G, THR60G, THR65G, THR75G, THR82G, THR85G, TRP240A, TYR123G, TYR129G, TYR163G, TYR249A, TYR285A, TYR43G, TYR501A, TYR69A, VAL102A, VAL114G, VAL156G, VAL164G, VAL231A, VAL292A, VAL40G, VAL473A, VAL474A, VAL485A, VAL514A, VAL518A, VAL521A, VAL53G, VAL56A, VAL69G, VAL74G
• A-L: ALA10A, ALA10L, ALA128A, ALA128L, ALA156A, ALA156L, ALA308A, ALA308L, ALA30A, ALA30L, ALA315A, ALA315L, ALA347A, ALA347L, ALA366A, ALA366L, ALA381A, ALA381L, ALA438A, ALA438L, ALA439A, ALA442A, ALA442L, ALA525A, ALA525L, ALA528A, ALA528L, ALA547A, ALA547L, ALA88A, ALA88L, ALA8A, ALA8L, ARG12A, ARG12L, ARG133A, ARG133L, ARG164A, ARG164L, ARG2A, ARG2L, ARG314A, ARG314L, ARG344A, ARG344L, ARG345A, ARG345L, ARG348A, ARG348L, ARG392A, ARG392L, ARG404A, ARG404L, ARG412A, ARG412L, ARG532A, ARG532L, ARG5A, ARG5L, ASN121A, ASN121L, ASN15A, ASN15L, ASN378A, ASN378L, ASN388A, ASN388L, ASN543A, ASN543L, ASN551A, ASN551L, ASN89A, ASN89L, ASN95A, ASN95L, ASP157A, ASP157L, ASP17A, ASP17L, ASP342A, ASP342L, ASP371A, ASP371L, ASP380A, ASP380L, ASP383A, ASP383L, ASP385A, ASP385L, ASP386A, ASP386L, ASP393A, ASP393L, ASP397A, ASP397L, ASP407A, ASP407L, ASP447A, ASP447L, ASP549A, ASP549L, ASP83A, ASP83L, ASP93A, ASP93L, CYS92A, CYS92L, GLN130A, GLN130L, GLN153A, GLN153L, GLN352A, GLN352L, GLN391A, GLN391L, GLU124A, GLU124L, GLU160A, GLU160L, GLU22A, GLU22L, GLU25A, GLU25L, GLU26A, GLU26L, GLU32A, GLU32L, GLU379A, GLU379L, GLU382A, GLU382L, GLU405A, GLU405L, GLU406A, GLU406L, GLU437A, GLU437L, GLU539A, GLU539L, GLU7A, GLU7L, GLY161A, GLY161L, GLY18A, GLY18L, GLY312A, GLY312L, GLY356A, GLY356L, GLY444A, GLY444L, GLY526A, GLY526L, GLY530A, GLY530L, GLY546A, GLY546L, HIS119A, HIS119L, HIS340A, HIS340L, HIS443A, HIS443L, ILE24A, ILE24L, ILE29A, ILE29L, ILE313A, ILE313L, ILE390A, ILE390L, ILE409A, ILE409L, ILE411A, ILE541A, ILE541L, ILE544A, ILE544L, LEU317A, LEU317L, LEU349A, LEU349L, LEU350A, LEU350L, LEU354A, LEU354L, LEU394A, LEU394L, LEU533A, LEU533L, LEU548A, LEU548L, LEU87A, LEU87L, LEU91A, LEU91L, LEU9A, LEU9L, LYS11A, LYS11L, LYS131A, LYS131L, LYS21A, LYS21L, LYS395A, LYS395L, LYS446A, LYS446L, LYS4A, LYS4L, LYS542A, LYS542L, LYS86A, LYS86L, MET120A, MET120L, MET125A, MET125L, MET126A, MET126L, MET127A, MET127L, MET129A, MET129L, MET1A, MET1L, MET31A, MET31L, MET343A, MET343L, MET351A, MET351L, MET448A, MET448L, MET90A, MET90L, PHE166A, PHE166L, PHE19A, PHE19L, PHE28A, PHE28L, PHE338A, PHE338L, PHE353A, PHE353L, PHE384A, PHE384L, PHE6A, PHE6L, PRO13A, PRO13L, PRO306A, PRO306L, PRO310A, PRO310L, PRO355A, PRO355L, PRO368A, PRO368L, PRO402A, PRO402L, PRO527A, PRO527L, PRO545A, PRO545L, PRO550A, PRO550L, PRO94A, PRO94L, SER118A, SER118L, SER307A, SER307L, SER311A, SER311L, SER341A, SER341L, SER365A, SER365L, SER3A, SER3L, SER445A, SER445L, SER84A, SER84L, THR145A, THR145L, THR339A, THR339L, THR346A, THR346L, THR440A, THR440L, THR529A, THR529L, TRP163A, TRP163L, TRP23A, TRP23L, TRP538A, TRP538L, TYR364A, TYR364L, TYR370A, TYR387A, TYR387L, TYR441A, TYR441L, TYR524A, TYR524L, TYR531A, TYR531L, VAL116A, VAL116L, VAL117A, VAL117L, VAL122A, VAL122L, VAL123A, VAL123L, VAL144A, VAL144L, VAL14A, VAL14L, VAL20A, VAL20L, VAL309A, VAL309L, VAL316A, VAL316L, VAL367A, VAL367L, VAL389A, VAL389L, VAL396A, VAL396L, VAL403A, VAL403L, VAL408A, VAL408L, VAL85A, VAL85L, VAL96A, VAL96L
• A-E: ALA198E, ASN551A, ASP549A, ILE202E, ILE205E, LEU548A, LYS199E, LYS206E, PRO550A
• B-G: ARG122B, ARG127G, ARG130G, ASN124G, ASP172G, ASP173G, GLU119B, GLY171G, GLY214B, LEU145B, LEU148B, LYS109B, LYS167G, LYS168G, LYS170G, LYS215B, PHE108B, PHE115B, PRO128G, PRO146B, PRO147B, SER110B, SER149B, THR213B, TYR123G, TYR129G, VAL118B, VAL211B, VAL212B
• B-L: ALA198B, ASN551L, ASP549L, ILE202B, ILE205B, LEU548L, LYS199B, LYS206B, LYS209B, PRO550L
• L-E: ALA114E, ALA174L, ALA176L, ALA192E, ALA198E, ALA201E, ALA206L, ALA271L, ALA308L, ALA375L, ARG177L, ARG193E, ARG344L, ARG345L, ARG451L, ASN146L, ASN150E, ASN15L, ASN171E, ASN188E, ASN369L, ASN372L, ASN378L, ASN452L, ASP112E, ASP149L, ASP17L, ASP189E, ASP234L, ASP236L, ASP237L, ASP335L, ASP371L, ASP380L, CYS302L, GLN133E, GLN142E, GLN156E, GLN16L, GLN182E, GLN190E, GLN197E, GLN267L, GLN336L, GLN461L, GLU152E, GLU179E, GLU204L, GLU205L, GLU25L, GLU265L, GLU26L, GLU272L, GLU450L, GLU455L, GLY18L, GLY235L, GLY263L, GLY269L, GLY273L, GLY27L, GLY304L, GLY376L, HIS141E, HIS143L, HIS204E, HIS340L, ILE140E, ILE202E, ILE205E, ILE303L, ILE453L, ILE457L, ILE79E, LEU145E, LEU148E, LEU151E, LEU153E, LEU159E, LEU187E, LEU203E, LEU203L, LYS109E, LYS135E, LYS148L, LYS195E, LYS199E, LYS206E, LYS209E, LYS21L, LYS242L, LYS458L, MET191E, MET268L, MET276L, MET373L, PHE108E, PHE115E, PHE19L, PHE232L, PHE28L, PHE338L, PHE374L, PRO13L, PRO146E, PRO147E, PRO155E, PRO181E, PRO183E, PRO185E, PRO194E, PRO230L, PRO306L, PRO368L, SER110E, SER111E, SER149E, SER180E, SER200E, SER224L, SER264L, SER299L, SER301L, SER307L, SER341L, SER377L, THR137E, THR145L, THR186E, THR207L, THR208E, THR213E, THR233L, THR337L, THR339L, TRP23L, TYR175E, TYR178L, TYR196E, TYR226L, TYR270L, TYR370L, VAL113E, VAL147L, VAL173L, VAL175L, VAL184E, VAL20L, VAL211E, VAL212E, VAL231L, VAL266L, VAL300L, VAL305L, VAL309L, VAL454L
• L-M: ALA102M, ALA108M, ALA109M, ALA113M, ALA125M, ALA134L, ALA149M, ALA153M, ALA154M, ALA159M, ALA160M, ALA206L, ALA246L, ALA250L, ALA289L, ALA290L, ALA46M, ALA476L, ALA478L, ALA486L, ALA495L, ALA506L, ALA517L, ALA56M, ALA76M, ALA90M, ALA93M, ALA96M, ARG100M, ARG107M, ARG118M, ARG127M, ARG130M, ARG133L, ARG135L, ARG157M, ARG166M, ARG252L, ARG257L, ARG39M, ARG68L, ARG80M, ARG98L, ARG98M, ASN104M, ASN124M, ASN467L, ASN469L, ASN47M, ASN491L, ASN519L, ASN522L, ASN68M, ASN72L, ASN72M, ASP116M, ASP117M, ASP173M, ASP234L, ASP236L, ASP237L, ASP327L, ASP42M, ASP484L, ASP488L, ASP500L, ASP511L, ASP520L, ASP58L, ASP60L, ASP62M, ASP63L, ASP63M, ASP78M, ASP95M, ASP99M, CYS152M, GLN293L, GLN479L, GLN487L, GLN493L, GLN513L, GLN77M, GLN89M, GLU106M, GLU110M, GLU121M, GLU158M, GLU165M, GLU204L, GLU205L, GLU208L, GLU229L, GLU272L, GLU329L, GLU472L, GLU67M, GLY212L, GLY235L, GLY243L, GLY253L, GLY291L, GLY294L, GLY470L, GLY499L, GLY512L, GLY70L, GLY97M, HIS49M, HIS503L, HIS64L, ILE119M, ILE122M, ILE139M, ILE151M, ILE223L, ILE286L, ILE492L, ILE507L, ILE62L, ILE66L, ILE71L, ILE81M, ILE92M, LEU101M, LEU111M, LEU120M, LEU126M, LEU136M, LEU143M, LEU162M, LEU169M, LEU209L, LEU211L, LEU214L, LEU245L, LEU254L, LEU326L, LEU328L, LEU45M, LEU471L, LEU477L, LEU490L, LEU497L, LEU502L, LEU515L, LEU61L, LEU61M, LEU66M, LEU70M, LEU86M, LEU88M, LYS167M, LYS168M, LYS210L, LYS242L, LYS255L, LYS288L, LYS475L, LYS48M, LYS494L, LYS496L, LYS54L, LYS54M, LYS59M, LYS73M, LYS94M, MET103M, MET213L, MET256L, MET489L, MET79M, PHE105M, PHE155M, PHE232L, PHE244L, PHE258L, PHE482L, PHE59L, PHE64M, PHE65L, PRO103L, PRO115M, PRO128M, PRO230L, PRO239L, PRO44M, PRO50M, PRO83M, SER224L, SER241L, SER247L, SER248L, SER251L, SER41M, SER505L, SER516L, SER57L, SER71M, SER91M, THR106L, THR112M, THR161M, THR207L, THR233L, THR238L, THR287L, THR483L, THR498L, THR504L, THR55M, THR57M, THR60M, THR65M, THR75M, THR82M, THR85M, TRP240L, TRP52M, TYR123M, TYR129M, TYR163M, TYR249L, TYR285L, TYR43M, TYR501L, TYR69L, VAL102L, VAL114M, VAL156M, VAL164M, VAL231L, VAL292L, VAL40M, VAL473L, VAL474L, VAL485L, VAL514L, VAL518L, VAL521L, VAL53M, VAL56L, VAL69M, VAL74M
• E-M: ARG122E, ARG127M, ARG130M, ASN124M, ASP172M, ASP173M, GLU119E, GLY171M, GLY214E, LEU145E, LEU148E, LYS109E, LYS167M, LYS168M, LYS170M, LYS215E, PHE108E, PHE115E, PRO128M, PRO146E, PRO147E, SER110E, SER149E, THR213E, TYR123M, TYR129M, VAL118E, VAL211E, VAL212E