3PGX

crystal structure of a putative carveol dehydrogenase from mycobacterium paratuberculosis bound to nicotinamide adenine dinucleotide

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 157
  • Norm. En. per Res.: -5.0754
• 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	-8.7332	4.4216	-101.115	-105.4265	42	2	0	3630	0	4	16
A-C	-77.8356	-125.8273	-571.749	-775.4119	160	24	16	21532	10	46	37
A-D	-42.4607	7.4049	-333.268	-368.3238	132	10	2	14623	0	18	10
B-C	-40.2433	7.3214	-338.708	-371.6299	132	10	2	14569	0	18	10
B-D	-100.5018	-124.4356	-571.898	-796.8353	157	21	17	21485	9	45	37
C-D	-15.6589	2.9738	-100.659	-113.3441	42	2	0	3509	0	4	16

Interface residues

• A-B: ALA167A, ALA167B, ALA273A, ALA273B, HIS179A, HIS179B, HIS229A, HIS229B, LEU165A, LEU165B, LEU274A, LEU274B, LYS166A, LYS166B, LYS275A, LYS275B, PHE227A, PHE227B, PHE231A, PHE231B, PRO169A, PRO169B, PRO225A, PRO225B, PRO232A, PRO232B, PRO233A, PRO233B, PRO235A, PRO235B, PRO238A, PRO238B, SER226A, SER226B, SER230A, SER230B, THR168A, THR168B, TYR276A, TYR276B, VAL228A, VAL228B
• A-C: ALA142A, ALA142C, ALA146A, ALA146C, ALA163A, ALA163C, ALA167A, ALA167C, ALA176A, ALA176C, ALA183A, ALA183C, ALA189A, ALA189C, ARG116A, ARG116C, ARG138A, ARG138C, ARG141A, ARG141C, ARG223A, ARG223C, ARG89A, ARG89C, ASN132A, ASN132C, ASN171A, ASN171C, ASN186A, ASN186C, ASP122A, ASP122C, ASP126A, ASP126C, ASP85A, ASP85C, GLN124A, GLN124C, GLN266A, GLN266C, GLU119A, GLU119C, GLU123A, GLU123C, GLU191A, GLU191C, GLU194A, GLU194C, GLY115A, GLY115C, GLY130A, GLY130C, GLY135A, GLY135C, GLY164A, GLY164C, GLY170A, GLY170C, GLY172A, GLY172C, GLY180A, GLY180C, GLY193A, GLY193C, HIS173A, HIS173C, HIS179A, HIS179C, HIS203C, HIS224A, HIS224C, HIS229A, HIS229C, ILE129A, ILE129C, ILE148A, ILE148C, ILE156A, ILE190A, ILE190C, ILE197A, ILE197C, ILE220A, ILE220C, LEU120A, LEU120C, LEU133A, LEU133C, LEU140A, LEU140C, LEU165A, LEU165C, LEU181A, LEU181C, LEU184A, LEU184C, LEU188A, LEU188C, LEU192A, LEU192C, LYS166A, LYS166C, LYS178A, LYS178C, PHE227A, PHE227C, PHE231A, PHE231C, PRO145A, PRO145C, PRO169A, PRO169C, PRO225A, PRO225C, SER175A, SER175C, SER177A, SER177C, SER226A, SER226C, SER230A, SER230C, THR121A, THR121C, THR134A, THR134C, THR136A, THR136C, THR143A, THR143C, THR168A, THR168C, THR182A, THR182C, THR185A, THR185C, THR187A, THR187C, TRP114A, TRP114C, TRP118A, TRP118C, TRP125A, TRP125C, TRP137A, TRP137C, TYR174A, TYR174C, TYR195A, TYR195C, VAL117A, VAL117C, VAL128A, VAL128C, VAL144A, VAL144C, VAL199A, VAL199C, VAL228A, VAL228C
• A-D: ALA183A, ALA183D, ALA189A, ALA189D, ALA244A, ALA244D, ALA248A, ALA248D, ALA252A, ALA252D, ALA273A, ALA273D, ARG198A, ARG198D, ARG30A, ARG30D, ASN186A, ASN186D, ASN200A, ASN200D, ASP245A, ASP245D, ASP249A, ASP249D, ASP257A, ASP257D, ASP270A, ASP270D, GLN237A, GLN237D, GLN266A, GLN266D, GLU191A, GLU191D, GLU194A, GLU194D, GLU246A, GLU246D, GLY154A, GLY154D, GLY193A, GLY193D, GLY196A, GLY196D, GLY258A, GLY258D, GLY260A, GLY260D, GLY264A, GLY264D, GLY272A, GLY272D, HIS203A, HIS203D, ILE190A, ILE190D, ILE197A, ILE197D, ILE202A, ILE202D, ILE267A, ILE267D, LEU165A, LEU165D, LEU188A, LEU188D, LEU192A, LEU192D, LEU254A, LEU254D, LEU262A, LEU262D, LEU274A, LEU274D, LYS271A, LYS271D, LYS275A, LYS275D, MET234A, MET234D, MET242A, MET242D, PRO204A, PRO204D, PRO235A, PRO235D, PRO238A, PRO238D, PRO268A, PRO268D, SER155A, SER155D, SER201A, SER201D, SER259A, SER259D, THR182A, THR182D, THR185A, THR185D, THR187A, THR187D, THR243A, THR243D, THR261A, THR261D, THR263A, THR263D, THR265A, THR265D, TRP253A, TRP253D, TYR195A, TYR195D, TYR205A, TYR205D, TYR276A, TYR276D, VAL199A, VAL199D, VAL207A, VAL207D, VAL236A, VAL236D, VAL247A, VAL247D, VAL250A, VAL250D, VAL251A, VAL251D, VAL269A, VAL269D
• B-C: ALA183B, ALA183C, ALA189B, ALA189C, ALA244B, ALA244C, ALA248B, ALA248C, ALA252B, ALA252C, ALA273B, ALA273C, ARG198B, ARG198C, ARG30B, ARG30C, ASN186B, ASN186C, ASN200B, ASN200C, ASP245B, ASP245C, ASP249B, ASP249C, ASP257B, ASP257C, ASP270B, ASP270C, GLN237B, GLN237C, GLN266B, GLN266C, GLU191B, GLU191C, GLU194B, GLU194C, GLU246B, GLU246C, GLY154B, GLY154C, GLY193B, GLY193C, GLY196B, GLY196C, GLY258B, GLY258C, GLY260B, GLY260C, GLY264B, GLY264C, GLY272B, GLY272C, HIS203B, HIS203C, ILE190B, ILE190C, ILE197B, ILE197C, ILE202B, ILE202C, ILE267B, ILE267C, LEU165C, LEU188B, LEU188C, LEU192B, LEU192C, LEU254B, LEU254C, LEU262B, LEU262C, LEU274B, LEU274C, LYS271B, LYS271C, LYS275B, LYS275C, MET234B, MET234C, MET242B, MET242C, PRO204B, PRO204C, PRO233B, PRO233C, PRO235B, PRO235C, PRO238B, PRO238C, PRO268B, PRO268C, SER155C, SER201B, SER201C, SER259B, SER259C, THR182B, THR182C, THR185B, THR185C, THR187B, THR187C, THR243B, THR243C, THR261B, THR261C, THR263B, THR263C, THR265B, THR265C, TRP253B, TRP253C, TYR195B, TYR195C, TYR205B, TYR205C, TYR276B, TYR276C, VAL199B, VAL199C, VAL207B, VAL207C, VAL236B, VAL236C, VAL247B, VAL247C, VAL250B, VAL250C, VAL251B, VAL251C, VAL269B, VAL269C
• B-D: ALA142B, ALA142D, ALA146B, ALA146D, ALA163B, ALA163D, ALA167B, ALA167D, ALA176B, ALA176D, ALA183B, ALA183D, ALA189B, ALA189D, ARG116B, ARG116D, ARG138B, ARG138D, ARG141B, ARG141D, ARG223B, ARG223D, ARG89D, ASN132B, ASN132D, ASN171B, ASN171D, ASN186B, ASN186D, ASP122B, ASP122D, ASP126B, ASP126D, ASP85B, ASP85D, GLN124B, GLN124D, GLN266B, GLN266D, GLU119B, GLU119D, GLU123B, GLU123D, GLU191B, GLU191D, GLU194B, GLU194D, GLY115B, GLY115D, GLY130B, GLY130D, GLY135B, GLY135D, GLY164B, GLY164D, GLY170B, GLY170D, GLY172B, GLY172D, GLY180B, GLY180D, GLY193B, GLY193D, HIS173B, HIS173D, HIS179B, HIS179D, HIS203B, HIS224B, HIS224D, HIS229B, HIS229D, ILE129B, ILE129D, ILE148B, ILE148D, ILE190B, ILE190D, ILE197B, ILE197D, ILE220B, ILE220D, LEU120B, LEU120D, LEU133B, LEU133D, LEU140B, LEU140D, LEU165B, LEU165D, LEU181B, LEU181D, LEU184B, LEU184D, LEU188B, LEU188D, LEU192B, LEU192D, LYS166B, LYS166D, LYS178B, LYS178D, PHE227B, PHE227D, PHE231B, PHE231D, PRO145B, PRO145D, PRO169B, PRO169D, PRO225B, PRO225D, SER175B, SER175D, SER177B, SER177D, SER226B, SER226D, SER230B, SER230D, THR121B, THR121D, THR134B, THR134D, THR136B, THR136D, THR143B, THR143D, THR168B, THR168D, THR182B, THR182D, THR185B, THR185D, THR187B, THR187D, TRP114B, TRP114D, TRP118B, TRP118D, TRP125B, TRP125D, TRP137B, TRP137D, TYR174B, TYR174D, TYR195B, TYR195D, VAL117B, VAL117D, VAL128D, VAL144B, VAL144D, VAL199B, VAL199D, VAL228B, VAL228D
• C-D: ALA167C, ALA167D, ALA273C, ALA273D, HIS179C, HIS179D, HIS229C, HIS229D, LEU165C, LEU165D, LEU274C, LEU274D, LYS166C, LYS166D, LYS275C, LYS275D, PHE227C, PHE227D, PHE231C, PHE231D, PRO169C, PRO169D, PRO225C, PRO225D, PRO232C, PRO232D, PRO233C, PRO233D, PRO235C, PRO235D, PRO238C, PRO238D, SER226C, SER226D, SER230C, SER230D, THR168C, THR168D, TYR276C, TYR276D, VAL228C, VAL228D