3O3N

(r)-2-hydroxyisocaproyl-coa dehydratase in complex with its substrate (r)-2-hydroxyisocaproyl-coa

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 192
  • Norm. En. per Res.: -4.5131
• Hub Node: A(2)

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	-120.618	-64.1009	-679.128	-863.847	194	21	11	25232	11	70	61
A-D	0.0	0.0	-0.0019	-0.0019	2	0	0	1	0	4	5
B-C	0.0	0.0	-0.0086	-0.0086	4	0	0	6	0	4	4
B-D	-19.9824	30.462	-93.6928	-83.2132	81	5	0	4247	5	85	79
C-D	-124.1256	-61.7694	-680.629	-866.524	192	22	11	25396	11	68	61

Interface residues

• A-B: ALA112B, ALA131B, ALA158A, ALA163A, ALA294B, ALA63B, ALA69B, ALA71B, ALA74A, ALA85A, ALA87A, ARG127B, ARG129A, ARG145B, ARG152A, ARG265B, ARG301B, ARG321A, ARG336B, ARG344A, ARG358A, ARG359A, ARG88A, ASN108B, ASN114A, ASN118A, ASN126A, ASN126B, ASN143A, ASN144A, ASN315A, ASN316A, ASN318A, ASN343A, ASN90A, ASP100B, ASP132A, ASP139A, ASP146A, ASP154A, ASP296B, ASP320A, ASP326B, ASP331B, ASP338B, ASP341B, ASP372A, ASP82A, CYS104B, CYS112A, CYS113A, CYS117A, CYS291B, CYS325B, CYS346A, CYS72B, CYS84A, CYS99B, GLN107B, GLN119A, GLN125B, GLN150A, GLN159A, GLN166A, GLN353A, GLN357A, GLN65B, GLN76B, GLU125A, GLU130A, GLU130B, GLU139B, GLU145A, GLU146B, GLU161A, GLU162A, GLU328B, GLU329B, GLU355A, GLU75A, GLY106B, GLY132B, GLY142B, GLY302B, GLY373A, GLY78A, GLY97B, HIS123B, HIS341A, ILE103B, ILE116A, ILE119B, ILE121A, ILE127A, ILE133A, ILE136A, ILE137B, ILE138A, ILE153A, ILE156A, ILE352A, ILE81A, ILE95B, LEU102B, LEU105B, LEU110A, LEU121B, LEU129B, LEU131A, LEU135A, LEU136B, LEU293B, LEU319A, LEU334B, LEU348A, LEU351A, LEU79B, LEU83A, LEU83B, LYS110B, LYS117B, LYS122A, LYS128B, LYS134B, LYS141B, LYS157A, LYS165A, LYS298B, LYS299B, LYS300B, LYS323B, LYS337B, LYS347A, LYS64B, LYS77A, MET137A, MET321B, MET322A, MET322B, MET342A, MET349A, MET356A, MET75B, MET98B, PHE142A, PHE160A, PHE324B, PHE67B, PHE70B, PHE91A, PRO114B, PRO124B, PRO134A, PRO297B, PRO327B, PRO333B, PRO68B, SER111B, SER120B, SER128A, SER138B, SER151A, SER292B, SER303B, SER345A, SER350A, SER73B, SER76A, SER80A, THR101B, THR140A, THR141A, THR149A, TRP109B, TRP123A, TRP285B, TYR118B, TYR124A, TYR135B, TYR155A, TYR295B, TYR330B, TYR332B, TYR348B, TYR354A, TYR66B, TYR79A, TYR86A, VAL120A, VAL122B, VAL133B, VAL148A, VAL317A, VAL335B
• A-D: ASN220D, ASP132A
• B-C: ASN220B, ASP132C, GLU165B, LYS165C
• B-D: ALA273B, ALA273D, ARG280B, ARG280D, ARG283B, ARG283D, ASN287B, ASN287D, ASP176B, ASP176D, ASP275B, ASP275D, ASP276B, ASP276D, ASP307B, ASP307D, ASP313B, ASP313D, ASP338D, ASP341B, ASP341D, GLU130B, GLU130D, GLU165B, GLU165D, GLU179B, GLU179D, GLU224B, GLU224D, GLU279B, GLU279D, GLU308B, GLU308D, GLY274B, GLY274D, HIS161B, HIS161D, ILE137B, ILE137D, ILE314B, ILE314D, LEU129B, LEU129D, LEU304B, LEU304D, LYS128B, LYS128D, LYS134B, LYS134D, LYS172B, LYS172D, LYS183B, LYS183D, LYS231B, LYS231D, LYS298B, LYS298D, LYS300B, LYS300D, LYS310B, LYS310D, LYS311B, LYS311D, LYS312B, LYS312D, PRO272B, PRO272D, SER286B, SER286D, SER303B, SER303D, SER342B, SER342D, TYR182B, TYR182D, VAL133B, VAL133D, VAL306B, VAL306D, VAL309B, VAL309D
• C-D: ALA112D, ALA131D, ALA158C, ALA163C, ALA294D, ALA63D, ALA69D, ALA71D, ALA74C, ALA85C, ALA87C, ARG127D, ARG129C, ARG145D, ARG152C, ARG265D, ARG301D, ARG321C, ARG336D, ARG344C, ARG358C, ARG359C, ARG88C, ASN108D, ASN114C, ASN118C, ASN126C, ASN126D, ASN143C, ASN144C, ASN315C, ASN316C, ASN318C, ASN343C, ASN90C, ASP100D, ASP132C, ASP139C, ASP146C, ASP154C, ASP296D, ASP320C, ASP326D, ASP331D, ASP338D, ASP341D, ASP372C, ASP82C, CYS104D, CYS112C, CYS113C, CYS117C, CYS291D, CYS325D, CYS346C, CYS72D, CYS84C, CYS99D, GLN107D, GLN119C, GLN125D, GLN150C, GLN159C, GLN166C, GLN353C, GLN357C, GLN65D, GLN76D, GLU125C, GLU130C, GLU130D, GLU139D, GLU145C, GLU146D, GLU161C, GLU162C, GLU328D, GLU329D, GLU355C, GLU75C, GLY106D, GLY132D, GLY142D, GLY302D, GLY373C, GLY78C, GLY97D, HIS123D, HIS341C, ILE103D, ILE116C, ILE119D, ILE121C, ILE127C, ILE133C, ILE136C, ILE137D, ILE138C, ILE153C, ILE156C, ILE352C, ILE81C, LEU102D, LEU105D, LEU110C, LEU121D, LEU129D, LEU131C, LEU135C, LEU136D, LEU293D, LEU319C, LEU334D, LEU348C, LEU351C, LEU62D, LEU79D, LEU83C, LEU83D, LYS110D, LYS117D, LYS122C, LYS128D, LYS134D, LYS141D, LYS157C, LYS165C, LYS298D, LYS299D, LYS300D, LYS323D, LYS337D, LYS347C, LYS64D, LYS77C, MET137C, MET321D, MET322C, MET322D, MET342C, MET349C, MET356C, MET75D, MET98D, PHE142C, PHE160C, PHE324D, PHE67D, PHE70D, PHE91C, PRO124D, PRO134C, PRO297D, PRO327D, PRO333D, PRO68D, SER111D, SER120D, SER128C, SER138D, SER151C, SER292D, SER303D, SER345C, SER350C, SER73D, SER76C, SER80C, THR101D, THR140C, THR141C, THR149C, TRP109D, TRP123C, TYR118D, TYR124C, TYR135D, TYR155C, TYR295D, TYR330D, TYR332D, TYR348D, TYR354C, TYR66D, TYR79C, TYR86C, VAL120C, VAL122D, VAL133D, VAL148C, VAL317C, VAL335D