2CFC

structural basis for stereo selectivity in the (r)- and (s)-hydroxypropylethane thiosulfonate dehydrogenases

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 153
  • Norm. En. per Res.: -4.7449
• 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	-122.3694	-53.4351	-550.172	-725.9765	153	31	11	20843	4	20	27
A-C	-33.6838	59.0032	-405.084	-379.7646	135	12	16	15336	1	16	12
A-D	-29.1348	0.0	-65.46	-94.5948	36	2	8	2507	0	0	1
B-C	-29.3331	14.4961	-75.9598	-90.7967	37	4	8	2827	0	0	1
B-D	-39.2079	58.0386	-409.345	-390.5143	136	6	16	15272	0	16	12
C-D	-87.8116	-51.5298	-546.845	-686.1864	154	26	12	20687	4	20	27

Interface residues

• A-B: ALA112A, ALA112B, ALA124A, ALA124B, ALA144A, ALA144B, ALA148A, ALA148B, ALA154A, ALA154B, ALA161A, ALA161B, ALA170A, ALA170B, ALA62A, ALA62B, ALA96A, ALA96B, ARG116A, ARG116B, ARG123A, ARG123B, ARG152A, ARG152B, ARG209A, ASN114A, ASN114B, ASN139A, ASN139B, ASN68A, ASN68B, ASN86A, ASN86B, ASP108A, ASP108B, ASP172A, ASP172B, ASP63A, ASP63B, CYS122A, CYS122B, CYS180A, CYS180B, GLN106A, GLN106B, GLN164A, GLN164B, GLU105A, GLU105B, GLU64A, GLU64B, GLU95A, GLU95B, GLY117A, GLY117B, GLY121A, GLY121B, GLY151A, GLY151B, GLY160A, GLY160B, GLY238A, GLY238B, GLY65A, GLY97A, GLY97B, HIS100A, HIS100B, HIS128A, HIS128B, ILE118A, ILE118B, ILE137A, ILE137B, ILE178B, LEU120A, LEU120B, LEU126A, LEU126B, LEU130A, LEU130B, LEU146A, LEU146B, LEU163A, LEU163B, LEU165A, LEU165B, LEU99A, LEU99B, LYS109A, LYS109B, LYS159A, LYS159B, LYS167A, LYS167B, MET111A, MET111B, PHE107A, PHE107B, PHE119A, PHE119B, PHE149A, PHE149B, PRO103A, PRO103B, PRO127A, PRO127B, PRO150A, PRO150B, SER142A, SER142B, SER145A, SER145B, SER153A, SER153B, SER158A, SER158B, SER168A, SER168B, THR101A, THR101B, THR102A, THR102B, THR156A, THR156B, THR157A, THR157B, THR166A, THR166B, TYR155A, TYR155B, TYR173A, TYR173B, TYR247A, TYR247B, VAL104A, VAL104B, VAL115A, VAL115B, VAL125A, VAL125B, VAL143A, VAL143B, VAL147A, VAL147B, VAL162A, VAL162B, VAL169A, VAL169B, VAL171A, VAL171B, VAL98A, VAL98B
• A-C: ALA170A, ALA170C, ALA174A, ALA174C, ALA219A, ALA219C, ALA222A, ALA222C, ALA224A, ALA224C, ALA233A, ALA233C, ALA239A, ALA239C, ALA240A, ALA240C, ALA246A, ALA246C, ALA249A, ALA249C, ARG179A, ARG179C, ARG203C, ARG21A, ARG21C, ASN181A, ASN181C, ASN237A, ASN237C, ASP172A, ASP172C, ASP223A, ASP223C, ASP232A, ASP232C, ASP244A, ASP244C, CYS180A, CYS180C, CYS184A, CYS184C, GLN164A, GLN164C, GLN212A, GLN212C, GLN220A, GLN220C, GLU189A, GLU189C, GLU214A, GLU214C, GLU231A, GLU231C, GLY175A, GLY175C, GLY177A, GLY177C, GLY186A, GLY186C, GLY216A, GLY216C, GLY238A, GLY238C, GLY245A, GLY245C, ILE178A, ILE178C, ILE188A, ILE188C, ILE210A, ILE210C, ILE215A, ILE215C, ILE250A, ILE250C, LEU146C, LEU163C, LEU207A, LEU207C, LEU228A, LEU228C, LEU241A, LEU241C, LYS167A, LYS167C, LYS213A, LYS213C, MET187A, MET187C, MET226A, MET226C, MET243A, MET243C, PHE227A, PHE227C, PRO185A, PRO185C, PRO211A, PRO211C, SER168A, SER168C, SER176A, SER176C, THR166A, THR166C, THR217A, THR217C, THR234A, THR234C, THR248A, THR248C, TYR173A, TYR173C, TYR235A, TYR235C, TYR247A, TYR247C, VAL143A, VAL143C, VAL169A, VAL169C, VAL171A, VAL171C, VAL183A, VAL183C, VAL206A, VAL206C, VAL221A, VAL221C, VAL225A, VAL225C, VAL236A, VAL236C, VAL242A, VAL242C
• A-D: ALA144A, ALA144D, ALA148A, ALA148D, ALA208A, ALA208D, ALA246A, ALA246D, ALA249A, ALA249D, ARG209A, ARG209D, GLN205A, GLN205D, GLY151A, GLY151D, ILE250A, ILE250D, LEU146A, LEU146D, PHE149A, PHE149D, PRO150A, PRO150D, PRO211A, PRO211D, THR156A, THR156D, THR248A, THR248D, TYR247A, TYR247D, VAL143A, VAL143D, VAL147A, VAL147D
• B-C: ALA144B, ALA144C, ALA148B, ALA148C, ALA208B, ALA208C, ALA246B, ALA246C, ALA249B, ALA249C, ARG209B, ARG209C, GLN205C, GLY151B, ILE210C, ILE250B, ILE250C, LEU146B, LEU146C, LYS213B, LYS213C, PHE149B, PHE149C, PRO150B, PRO150C, PRO211B, PRO211C, THR156B, THR156C, THR248B, THR248C, TYR247B, TYR247C, VAL143B, VAL143C, VAL147B, VAL147C
• B-D: ALA170B, ALA170D, ALA174B, ALA174D, ALA219B, ALA219D, ALA222B, ALA222D, ALA224B, ALA224D, ALA233B, ALA233D, ALA239B, ALA239D, ALA240B, ALA240D, ALA246B, ALA246D, ALA249B, ALA249D, ARG179B, ARG179D, ARG203D, ARG21B, ARG21D, ASN181B, ASN181D, ASN237B, ASN237D, ASP172B, ASP172D, ASP223B, ASP223D, ASP232B, ASP232D, ASP244B, ASP244D, CYS180B, CYS180D, CYS184B, CYS184D, GLN164B, GLN164D, GLN212B, GLN212D, GLN220B, GLN220D, GLU189B, GLU189D, GLU214B, GLU214D, GLU231B, GLU231D, GLY175B, GLY175D, GLY177B, GLY177D, GLY186B, GLY186D, GLY216B, GLY216D, GLY238B, GLY238D, GLY245B, GLY245D, ILE178B, ILE178D, ILE188B, ILE188D, ILE210B, ILE210D, ILE215B, ILE215D, ILE250B, ILE250D, LEU146D, LEU163B, LEU163D, LEU207B, LEU207D, LEU228B, LEU228D, LEU241B, LEU241D, LYS167B, LYS167D, LYS213B, LYS213D, MET187B, MET187D, MET226B, MET226D, MET243B, MET243D, PHE227B, PHE227D, PRO185B, PRO185D, PRO211B, PRO211D, SER168B, SER168D, SER176B, SER176D, THR166B, THR166D, THR217B, THR217D, THR234B, THR234D, THR248B, THR248D, TYR173B, TYR173D, TYR235B, TYR235D, TYR247B, TYR247D, VAL143B, VAL143D, VAL169B, VAL169D, VAL171B, VAL171D, VAL183B, VAL183D, VAL206B, VAL206D, VAL221B, VAL221D, VAL225B, VAL225D, VAL236B, VAL236D, VAL242B, VAL242D
• C-D: ALA112C, ALA112D, ALA124C, ALA124D, ALA144C, ALA144D, ALA148C, ALA148D, ALA154C, ALA154D, ALA161C, ALA161D, ALA170C, ALA170D, ALA62C, ALA62D, ALA96C, ALA96D, ARG116C, ARG116D, ARG123C, ARG123D, ARG152C, ARG152D, ARG209C, ARG209D, ASN114C, ASN114D, ASN139C, ASN139D, ASN68C, ASN68D, ASN86C, ASN86D, ASP108C, ASP108D, ASP172C, ASP172D, ASP63C, ASP63D, CYS122C, CYS122D, CYS180C, CYS180D, GLN106C, GLN106D, GLN164C, GLN164D, GLU105C, GLU105D, GLU64C, GLU64D, GLU95C, GLU95D, GLY117C, GLY117D, GLY121C, GLY121D, GLY151C, GLY151D, GLY160C, GLY160D, GLY238C, GLY238D, GLY65C, GLY65D, GLY97C, GLY97D, HIS100C, HIS100D, HIS128C, HIS128D, ILE118C, ILE118D, ILE137C, ILE137D, LEU120C, LEU120D, LEU126C, LEU126D, LEU130C, LEU130D, LEU146C, LEU146D, LEU163C, LEU163D, LEU165C, LEU165D, LEU99C, LEU99D, LYS109C, LYS109D, LYS159C, LYS159D, LYS167C, LYS167D, MET111C, MET111D, PHE107C, PHE107D, PHE119C, PHE119D, PHE149C, PHE149D, PRO103C, PRO103D, PRO127C, PRO127D, PRO150C, PRO150D, SER142C, SER142D, SER145C, SER145D, SER153C, SER153D, SER158C, SER158D, SER168C, SER168D, SER176C, SER176D, THR101C, THR101D, THR102C, THR102D, THR156C, THR156D, THR157C, THR157D, THR166C, THR166D, TYR155C, TYR155D, TYR173C, TYR173D, VAL104C, VAL104D, VAL115C, VAL115D, VAL125C, VAL125D, VAL143C, VAL143D, VAL147C, VAL147D, VAL162C, VAL162D, VAL169C, VAL169D, VAL171C, VAL171D, VAL98C, VAL98D