3QWF

crystal structure of the 17beta-hydroxysteroid dehydrogenase from cochliobolus lunatus

• Total interactions analyzed: 28
• Total true interactions: 13
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 158
  • Norm. En. per Res.: -6.466
• 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	-155.8117	-216.9333	-648.887	-1021.632	158	32	10	23341	10	70	72
A-C	-84.6984	-80.787	-520.79	-686.2754	159	9	9	19309	6	48	40
A-D	0.0	1.5685	-8.3275	-6.759	22	2	0	283	0	2	2
B-C	0.0	3.7875	-6.002	-2.2145	20	1	0	264	0	2	2
B-D	-88.7052	-73.6471	-518.395	-680.7473	159	10	9	19380	6	48	40
C-D	-157.3414	-204.6488	-662.359	-1024.3493	159	31	11	23433	10	70	72
C-G	-10.8745	1.6092	-64.965	-74.2303	42	1	1	2587	1	18	27
E-F	-163.9458	-216.3089	-637.187	-1017.4417	159	33	10	23443	10	72	72
E-G	-93.4761	-75.8015	-516.356	-685.6336	157	8	9	19109	6	48	40
E-H	0.0	1.612	-9.1524	-7.5404	20	1	0	269	0	2	2
F-G	0.0	3.7069	-9.7992	-6.0924	22	1	0	269	0	2	2
F-H	-96.1093	-79.3605	-525.221	-700.6907	160	14	9	19348	6	48	40
G-H	-157.9016	-210.6256	-646.414	-1014.9411	159	29	10	23360	10	71	71

Interface residues

• A-B: ALA135A, ALA135B, ALA138A, ALA138B, ALA173A, ALA173B, ARG122A, ARG122B, ARG129A, ARG129B, ARG136A, ARG136B, ARG140A, ARG140B, ARG179A, ARG179B, ARG78A, ARG78B, ASN127A, ASN127B, ASN154A, ASN154B, ASP114A, ASP114B, ASP121A, ASP121B, ASP158A, ASP158B, ASP175A, ASP175B, ASP184A, ASP184B, ASP187A, ASP187B, CYS185A, CYS185B, GLN131A, GLN131B, GLN79A, GLN79B, GLU117A, GLU117B, GLU118A, GLU118B, GLU119A, GLU119B, GLU137A, GLU137B, GLU82A, GLU82B, GLY110A, GLY110B, GLY130A, GLY130B, GLY169A, GLY169B, GLY172A, GLY172B, GLY186A, GLY186B, GLY260A, HIS111A, HIS111B, HIS164A, HIS164B, ILE148A, ILE148B, ILE180A, ILE180B, ILE190A, ILE190B, ILE83A, ILE83B, LEU112A, LEU112B, LEU150A, LEU150B, LEU166A, LEU166B, LYS113A, LYS113B, LYS157A, LYS157B, LYS163A, LYS163B, LYS171A, LYS171B, LYS183A, LYS183B, LYS188A, LYS188B, LYS261B, PHE109A, PHE109B, PHE120A, PHE120B, PHE124A, PHE124B, PHE132A, PHE132B, PHE133A, PHE133B, PHE159A, PHE159B, PHE177A, PHE177B, PHE181A, PHE181B, PRO162A, PRO162B, PRO81A, PRO81B, SER125A, SER125B, SER153A, SER153B, SER156A, SER156B, SER160A, SER160B, SER165A, SER165B, SER168A, SER168B, SER170A, SER170B, SER176A, SER176B, SER182A, SER182B, THR116A, THR116B, THR128A, THR128B, THR155A, THR155B, TYR139A, TYR139B, TYR167A, TYR167B, VAL115A, VAL115B, VAL123A, VAL123B, VAL134A, VAL134B, VAL161A, VAL161B, VAL174A, VAL174B, VAL178A, VAL178B, VAL192A, VAL192B, VAL80A, VAL80B, VAL84A, VAL84B
• A-C: ALA196A, ALA196C, ALA228A, ALA228C, ALA229A, ALA229C, ALA231A, ALA231C, ALA244A, ALA244C, ALA269A, ALA269C, ALA270A, ALA270C, ARG147A, ARG147C, ARG15A, ARG15C, ARG179A, ARG179C, ARG236A, ARG236C, ARG40A, ARG40C, ASN154A, ASN154C, ASN193A, ASN193C, ASN237A, ASN237C, ASN245A, ASN245C, ASN259A, ASN259C, ASP158A, ASP158C, ASP17A, ASP184A, ASP184C, ASP187A, ASP187C, ASP242A, ASP242C, ASP266A, ASP266C, CYS185A, CYS185C, GLN241A, GLN241C, GLU254A, GLU254C, GLU256A, GLU256C, GLY145A, GLY145C, GLY146A, GLY146C, GLY14A, GLY14C, GLY186A, GLY186C, GLY198A, GLY198C, GLY199A, GLY199C, GLY238A, GLY238C, GLY248A, GLY248C, GLY255A, GLY255C, GLY260A, GLY260C, GLY267A, GLY267C, GLY268A, GLY268C, GLY39A, GLY42A, GLY67A, HIS235A, HIS235C, HIS37A, HIS37C, ILE12A, ILE12C, ILE180A, ILE180C, ILE190A, ILE190C, LEU16A, LEU234A, LEU234C, LEU250A, LEU250C, LEU263A, LEU263C, LEU265A, LEU265C, LEU38A, LEU41A, LEU41C, LEU66A, LYS183A, LYS183C, LYS188A, LYS188C, LYS189A, LYS189C, LYS253A, LYS253C, LYS261A, LYS261C, PHE181A, PHE181C, PHE249A, PHE249C, PRO13A, PRO13C, PRO197A, PRO197C, PRO233A, PRO233C, SER182A, SER182C, SER232A, SER232C, SER252A, SER252C, THR10C, THR191A, THR191C, THR200A, THR200C, THR264A, THR264C, TRP239A, TRP239C, TRP257A, TRP257C, TYR11A, TYR11C, VAL178A, VAL178C, VAL192A, VAL192C, VAL195A, VAL195C, VAL243A, VAL243C, VAL246A, VAL246C, VAL247A, VAL247C, VAL258A, VAL258C, VAL262A, VAL262C, VAL36A
• A-D: ALA269A, ALA269D, ALA270A, ALA270D, ASP158A, ASP158D, GLY268A, GLY268D, LYS157A, LYS157D, PHE159A, PHE159D, PRO162A, PRO162D, PRO214A, PRO214D, PRO233A, PRO233D, SER160A, SER160D, VAL161A, VAL161D
• B-C: ALA269B, ALA269C, ALA270B, ALA270C, ASP158B, ASP158C, GLY268B, GLY268C, LYS157B, LYS157C, PHE159B, PHE159C, PRO162B, PRO162C, PRO233B, PRO233C, SER160B, SER160C, VAL161B, VAL161C
• B-D: ALA196B, ALA196D, ALA228B, ALA228D, ALA229B, ALA229D, ALA231B, ALA231D, ALA244B, ALA244D, ALA269B, ALA269D, ALA270B, ALA270D, ARG147B, ARG147D, ARG15B, ARG15D, ARG179B, ARG179D, ARG236B, ARG236D, ARG40B, ARG40D, ASN154B, ASN154D, ASN193B, ASN193D, ASN237B, ASN237D, ASN245B, ASN245D, ASN259B, ASN259D, ASP158B, ASP158D, ASP17D, ASP184B, ASP184D, ASP187B, ASP187D, ASP242B, ASP242D, ASP266B, ASP266D, CYS185B, CYS185D, GLN241B, GLN241D, GLU254B, GLU254D, GLU256B, GLU256D, GLY145B, GLY145D, GLY146B, GLY146D, GLY14B, GLY14D, GLY186B, GLY186D, GLY198B, GLY198D, GLY199B, GLY199D, GLY238B, GLY238D, GLY248B, GLY248D, GLY255B, GLY255D, GLY260B, GLY260D, GLY267B, GLY267D, GLY268B, GLY268D, GLY39D, GLY42D, GLY67D, HIS235B, HIS235D, HIS37B, HIS37D, ILE12B, ILE12D, ILE180B, ILE180D, ILE190B, ILE190D, LEU16D, LEU234B, LEU234D, LEU250B, LEU250D, LEU263B, LEU263D, LEU265B, LEU265D, LEU38D, LEU41B, LEU41D, LEU66D, LYS183B, LYS183D, LYS188B, LYS188D, LYS189B, LYS189D, LYS253B, LYS253D, LYS261B, LYS261D, PHE181B, PHE181D, PHE249B, PHE249D, PRO13B, PRO13D, PRO197B, PRO197D, PRO233B, PRO233D, SER182B, SER182D, SER232B, SER232D, SER252B, SER252D, THR10B, THR191B, THR191D, THR200B, THR200D, THR264B, THR264D, TRP239B, TRP239D, TRP257B, TRP257D, TYR11B, TYR11D, VAL178D, VAL192B, VAL192D, VAL195B, VAL195D, VAL201D, VAL243B, VAL243D, VAL246B, VAL246D, VAL247B, VAL247D, VAL258B, VAL258D, VAL262B, VAL262D, VAL36D
• C-D: ALA135C, ALA135D, ALA138C, ALA138D, ALA173C, ALA173D, ARG122C, ARG122D, ARG129C, ARG129D, ARG136C, ARG136D, ARG140C, ARG140D, ARG179C, ARG179D, ARG78C, ARG78D, ASN127C, ASN127D, ASN154C, ASN154D, ASP114C, ASP114D, ASP121C, ASP121D, ASP158C, ASP158D, ASP175C, ASP175D, ASP184C, ASP184D, ASP187C, ASP187D, CYS185C, CYS185D, GLN131C, GLN131D, GLN79C, GLN79D, GLU117C, GLU117D, GLU118C, GLU118D, GLU119C, GLU119D, GLU137C, GLU137D, GLU82C, GLU82D, GLY110C, GLY110D, GLY130C, GLY130D, GLY169C, GLY169D, GLY172C, GLY172D, GLY186C, GLY186D, HIS111C, HIS111D, HIS164C, HIS164D, ILE148C, ILE148D, ILE180C, ILE180D, ILE190C, ILE190D, ILE83C, ILE83D, LEU112C, LEU112D, LEU150C, LEU150D, LEU166C, LEU166D, LYS113C, LYS113D, LYS157C, LYS157D, LYS163C, LYS163D, LYS171C, LYS171D, LYS183C, LYS183D, LYS188C, LYS188D, PHE109C, PHE109D, PHE120C, PHE120D, PHE124C, PHE124D, PHE132C, PHE132D, PHE133C, PHE133D, PHE159C, PHE159D, PHE177C, PHE177D, PHE181C, PHE181D, PRO162C, PRO162D, PRO81C, PRO81D, SER108C, SER125C, SER125D, SER152C, SER152D, SER153C, SER153D, SER156C, SER156D, SER160C, SER160D, SER165C, SER165D, SER168C, SER168D, SER170C, SER170D, SER176C, SER176D, SER182C, SER182D, THR116C, THR116D, THR128C, THR128D, THR155C, THR155D, TYR139C, TYR139D, TYR167C, TYR167D, VAL115C, VAL115D, VAL123C, VAL123D, VAL134C, VAL134D, VAL161C, VAL161D, VAL174C, VAL174D, VAL178C, VAL178D, VAL192C, VAL192D, VAL80C, VAL80D, VAL84C, VAL84D
• C-G: ALA70G, ALA90G, ALA92C, ALA92G, ARG140C, ASP187C, ASP69G, ASP88G, ASP98C, GLN89G, GLU144C, GLY145C, GLY146C, GLY18C, GLY18G, GLY67G, GLY95C, GLY95G, HIS141C, HIS141G, HIS93G, HIS96C, HIS96G, ILE71G, LEU142C, LEU97C, LYS188C, LYS189C, LYS19C, LYS253C, LYS44G, LYS64G, PHE87G, PHE94C, PHE94G, SER68G, THR143C, THR143G, VAL20C, VAL20G, VAL91C, VAL91G
• E-F: ALA135E, ALA135F, ALA138E, ALA138F, ALA173E, ALA173F, ARG122E, ARG122F, ARG129E, ARG129F, ARG136E, ARG136F, ARG140E, ARG140F, ARG179E, ARG179F, ARG78E, ARG78F, ASN127E, ASN127F, ASN154E, ASN154F, ASP114E, ASP114F, ASP121E, ASP121F, ASP158E, ASP158F, ASP175E, ASP175F, ASP184E, ASP184F, ASP187E, ASP187F, CYS185E, CYS185F, GLN131E, GLN131F, GLN79E, GLN79F, GLU117E, GLU117F, GLU118E, GLU118F, GLU119E, GLU119F, GLU137E, GLU137F, GLU82E, GLU82F, GLY110E, GLY110F, GLY130E, GLY130F, GLY169E, GLY169F, GLY172E, GLY172F, GLY186E, GLY186F, HIS111E, HIS111F, HIS164E, HIS164F, ILE148E, ILE148F, ILE180E, ILE180F, ILE190E, ILE190F, ILE83E, ILE83F, LEU112E, LEU112F, LEU150E, LEU150F, LEU166E, LEU166F, LYS113E, LYS113F, LYS157E, LYS157F, LYS163E, LYS163F, LYS171E, LYS171F, LYS183E, LYS183F, LYS188E, LYS188F, PHE109E, PHE109F, PHE120E, PHE120F, PHE124E, PHE124F, PHE132E, PHE132F, PHE133E, PHE133F, PHE159E, PHE159F, PHE177E, PHE177F, PHE181E, PHE181F, PRO162E, PRO162F, PRO81E, PRO81F, SER108F, SER125E, SER125F, SER152E, SER152F, SER153E, SER153F, SER156E, SER156F, SER160E, SER160F, SER165E, SER165F, SER168E, SER168F, SER170E, SER170F, SER176E, SER176F, SER182E, SER182F, THR116E, THR116F, THR128E, THR128F, THR155E, THR155F, TYR139E, TYR139F, TYR167E, TYR167F, VAL115E, VAL115F, VAL123E, VAL123F, VAL134E, VAL134F, VAL161E, VAL161F, VAL174E, VAL174F, VAL178E, VAL178F, VAL192E, VAL192F, VAL80E, VAL80F, VAL84E, VAL84F
• E-G: ALA196E, ALA196G, ALA228E, ALA228G, ALA229E, ALA229G, ALA231E, ALA231G, ALA244E, ALA244G, ALA269E, ALA269G, ALA270E, ALA270G, ARG147E, ARG147G, ARG15E, ARG15G, ARG179E, ARG179G, ARG236E, ARG236G, ARG40E, ARG40G, ASN154E, ASN154G, ASN193E, ASN193G, ASN237E, ASN237G, ASN245E, ASN245G, ASN259E, ASN259G, ASP158E, ASP158G, ASP17E, ASP184E, ASP184G, ASP187E, ASP187G, ASP242E, ASP242G, ASP266E, ASP266G, CYS185E, CYS185G, GLN241E, GLN241G, GLU254E, GLU254G, GLU256E, GLU256G, GLY145E, GLY145G, GLY146E, GLY146G, GLY14E, GLY14G, GLY186E, GLY186G, GLY198E, GLY198G, GLY199E, GLY199G, GLY238E, GLY238G, GLY248E, GLY248G, GLY255E, GLY255G, GLY260E, GLY260G, GLY267E, GLY267G, GLY268E, GLY268G, GLY39E, GLY42E, HIS235E, HIS235G, HIS37E, HIS37G, ILE12E, ILE12G, ILE180E, ILE180G, ILE190E, ILE190G, LEU16E, LEU234E, LEU234G, LEU250E, LEU250G, LEU263E, LEU263G, LEU265E, LEU265G, LEU38E, LEU41E, LEU41G, LEU66E, LYS183E, LYS183G, LYS188E, LYS188G, LYS189E, LYS189G, LYS253E, LYS253G, LYS261E, LYS261G, PHE181E, PHE181G, PHE249E, PHE249G, PRO13E, PRO13G, PRO197E, PRO197G, PRO233E, PRO233G, SER182E, SER182G, SER232E, SER232G, SER252E, SER252G, THR10G, THR191E, THR191G, THR200E, THR200G, THR264E, THR264G, TRP239E, TRP239G, TRP257E, TRP257G, TYR11E, TYR11G, VAL178E, VAL192E, VAL192G, VAL195E, VAL195G, VAL243E, VAL243G, VAL246E, VAL246G, VAL247E, VAL247G, VAL258E, VAL258G, VAL262E, VAL262G, VAL36E
• E-H: ALA269E, ALA269H, ALA270E, ALA270H, ASP158E, ASP158H, GLY268E, GLY268H, LYS157E, LYS157H, PHE159E, PHE159H, PRO162E, PRO162H, PRO233E, PRO233H, SER160E, SER160H, VAL161E, VAL161H
• F-G: ALA269F, ALA269G, ALA270F, ALA270G, ASP158F, ASP158G, GLY268F, GLY268G, LYS157F, LYS157G, PHE159F, PHE159G, PRO162F, PRO162G, PRO214F, PRO214G, PRO233F, PRO233G, SER160F, SER160G, VAL161F, VAL161G
• F-H: ALA196F, ALA196H, ALA228F, ALA228H, ALA229F, ALA229H, ALA231F, ALA231H, ALA244F, ALA244H, ALA269F, ALA269H, ALA270F, ALA270H, ARG147F, ARG147H, ARG15F, ARG15H, ARG179F, ARG179H, ARG236F, ARG236H, ARG40F, ARG40H, ASN154F, ASN154H, ASN193F, ASN193H, ASN237F, ASN237H, ASN245F, ASN245H, ASN259F, ASN259H, ASP158F, ASP158H, ASP17H, ASP184F, ASP184H, ASP187F, ASP187H, ASP242F, ASP242H, ASP266F, ASP266H, CYS185F, CYS185H, GLN241F, GLN241H, GLU254F, GLU254H, GLU256F, GLU256H, GLY145F, GLY145H, GLY146F, GLY146H, GLY14F, GLY14H, GLY186F, GLY186H, GLY198F, GLY198H, GLY199F, GLY199H, GLY238F, GLY238H, GLY248F, GLY248H, GLY255F, GLY255H, GLY260F, GLY260H, GLY267F, GLY267H, GLY268F, GLY268H, GLY39H, GLY42H, GLY67H, HIS230H, HIS235F, HIS235H, HIS37F, HIS37H, ILE12F, ILE12H, ILE180F, ILE180H, ILE190F, ILE190H, LEU16H, LEU234F, LEU234H, LEU250F, LEU250H, LEU263F, LEU263H, LEU265F, LEU265H, LEU38H, LEU41F, LEU41H, LEU66H, LYS183F, LYS183H, LYS188F, LYS188H, LYS189F, LYS189H, LYS253F, LYS253H, LYS261F, LYS261H, PHE181F, PHE181H, PHE249F, PHE249H, PRO13F, PRO13H, PRO197F, PRO197H, PRO233F, PRO233H, SER182F, SER182H, SER232F, SER232H, SER252F, SER252H, THR10F, THR191F, THR191H, THR200F, THR200H, THR264F, THR264H, TRP239F, TRP239H, TRP257F, TRP257H, TYR11F, VAL178H, VAL192F, VAL192H, VAL195F, VAL195H, VAL201F, VAL201H, VAL243F, VAL243H, VAL246F, VAL246H, VAL247F, VAL247H, VAL258F, VAL258H, VAL262F, VAL262H, VAL36H
• G-H: ALA135G, ALA135H, ALA138G, ALA138H, ALA173G, ALA173H, ARG122G, ARG122H, ARG129G, ARG129H, ARG136G, ARG136H, ARG140G, ARG140H, ARG179G, ARG179H, ARG78G, ARG78H, ASN127G, ASN127H, ASN154G, ASN154H, ASP114G, ASP114H, ASP121G, ASP121H, ASP158G, ASP158H, ASP175G, ASP175H, ASP184G, ASP184H, ASP187G, ASP187H, CYS185G, CYS185H, GLN131G, GLN131H, GLN79G, GLN79H, GLU117G, GLU117H, GLU118G, GLU118H, GLU119G, GLU119H, GLU137G, GLU137H, GLU82G, GLU82H, GLY110G, GLY110H, GLY130G, GLY130H, GLY169G, GLY169H, GLY172G, GLY172H, GLY186G, GLY186H, GLY260H, HIS111G, HIS111H, HIS164G, HIS164H, ILE148G, ILE148H, ILE180G, ILE180H, ILE190G, ILE190H, ILE83G, ILE83H, LEU112G, LEU112H, LEU150G, LEU150H, LEU166G, LEU166H, LYS113G, LYS113H, LYS157G, LYS157H, LYS163G, LYS163H, LYS171G, LYS171H, LYS183G, LYS183H, LYS188G, LYS188H, LYS261G, PHE109G, PHE109H, PHE120G, PHE120H, PHE124G, PHE124H, PHE132G, PHE132H, PHE133G, PHE133H, PHE159G, PHE159H, PHE177G, PHE177H, PHE181G, PHE181H, PRO162G, PRO162H, PRO81G, PRO81H, SER125G, SER125H, SER153G, SER153H, SER156G, SER156H, SER160G, SER160H, SER165G, SER165H, SER168G, SER168H, SER170G, SER170H, SER176G, SER176H, SER182G, SER182H, THR116G, THR116H, THR128G, THR128H, THR155G, THR155H, TYR139G, TYR139H, TYR167G, TYR167H, VAL115G, VAL115H, VAL123G, VAL123H, VAL134G, VAL134H, VAL161G, VAL161H, VAL174G, VAL174H, VAL178G, VAL178H, VAL192G, VAL192H, VAL262G, VAL80G, VAL80H, VAL84G, VAL84H