3QWI

crystal structure of a 17beta-hydroxysteroid dehydrogenase (holo form) from fungus cochliobolus lunatus in complex with nadph and coumestrol

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 156
  • Norm. En. per Res.: -6.3102
• 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	-144.3747	-194.7008	-629.197	-968.2725	157	30	9	22664	10	69	71
A-C	-84.1989	-76.3518	-467.326	-627.8768	153	12	8	17982	6	49	38
A-D	0.0	3.8128	-9.2086	-5.3958	20	1	0	274	0	2	2
B-C	0.0	3.9131	-10.3425	-6.4294	20	1	0	356	0	2	2
B-D	-69.2354	-68.6561	-497.599	-635.4904	159	12	9	19115	6	48	39
C-D	-159.0369	-197.1693	-628.183	-984.3892	156	30	11	22907	11	70	71

Interface residues

• A-B: ALA135A, ALA135B, ALA138A, ALA138B, ALA173A, ALA173B, ARG122A, ARG122B, ARG129A, ARG129B, ARG136A, ARG136B, ARG140A, ARG140B, ARG179A, ARG179B, ARG78A, ARG78B, ASN127A, 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, 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, HIS230C, HIS235A, HIS235C, HIS37A, HIS37C, ILE12A, ILE12C, ILE180A, ILE180C, ILE190A, ILE190C, LEU16A, LEU234A, LEU234C, LEU250A, LEU250C, LEU263A, LEU263C, LEU265A, LEU265C, LEU41A, LEU41C, LYS157A, LYS157C, 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, THR191A, THR191C, THR200A, THR200C, THR264A, THR264C, TRP239A, TRP239C, TRP257A, TRP257C, TYR11A, VAL178A, VAL192A, VAL192C, VAL195A, VAL195C, VAL201A, VAL243A, VAL243C, VAL246A, VAL246C, VAL247A, VAL247C, VAL258A, VAL258C, VAL262A, VAL262C
• A-D: ALA269A, ALA269D, ALA270A, ALA270D, ASP158A, ASP158D, GLY268A, GLY268D, LYS157A, LYS157D, PHE159A, PHE159D, PRO162A, PRO162D, 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, ASP17B, 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, GLY39B, GLY42B, GLY67B, HIS235B, HIS235D, HIS37B, HIS37D, ILE12B, ILE12D, ILE180B, ILE180D, ILE190B, ILE190D, LEU16B, LEU234B, LEU234D, LEU250B, LEU250D, LEU263B, LEU263D, LEU265B, LEU265D, LEU38B, LEU41B, LEU41D, LEU66B, LYS157B, LYS157D, 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, THR10D, THR191B, THR191D, THR200B, THR200D, THR264B, THR264D, TRP239B, TRP239D, TRP257B, TRP257D, TYR11B, TYR11D, VAL192B, VAL192D, VAL195B, VAL195D, VAL243B, VAL243D, VAL246B, VAL246D, VAL247B, VAL247D, VAL258B, VAL258D, VAL262B, VAL262D
• C-D: ALA135C, ALA135D, ALA138C, ALA138D, ALA173C, ALA173D, ARG122C, ARG122D, ARG129C, ARG129D, ARG136C, ARG136D, ARG140C, ARG140D, ARG179C, ARG179D, ARG78C, ARG78D, ASN127C, 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, 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, LYS261D, PHE109C, PHE109D, PHE120C, PHE120D, PHE124C, PHE124D, PHE132C, PHE132D, PHE133C, PHE133D, PHE159C, PHE159D, PHE177C, PHE177D, PHE181C, PHE181D, PRO162C, PRO162D, PRO81C, PRO81D, SER125C, SER125D, 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