3CKY

structural and kinetic properties of a beta-hydroxyacid dehydrogenase involved in nicotinate fermentation

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 209
  • Norm. En. per Res.: -4.0691
• 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	0.0	0.0	29.7872	29.7872	51	14	0	2577	0	4	4
A-C	-4.2746	13.6659	-185.088	-175.6967	90	10	3	7560	0	20	15
A-D	-108.1712	-38.608	-703.673	-850.4522	209	24	37	29145	1	28	21
B-C	-99.0335	-31.4784	-711.465	-841.9769	208	24	37	29190	1	26	22
B-D	0.0	13.2377	-167.192	-153.9543	80	8	3	7140	0	20	15
C-D	0.0	0.0	-61.6904	-61.6904	53	2	0	2772	0	4	4

Interface residues

• A-B: ALA263A, ALA265A, ALA274A, ALA274B, ARG273A, ARG273B, GLN267A, GLN267B, GLN291A, GLN291B, GLU190A, GLU190B, GLU270A, GLU270B, GLY271A, GLY271B, GLY272A, GLY272B, GLY276A, GLY276B, GLY294A, GLY294B, ILE268A, ILE268B, LEU194A, LEU194B, LEU277A, LEU277B, LYS197A, LYS197B, LYS287A, LYS287B, MET261A, MET264A, MET264B, MET275A, MET275B, MET292A, MET292B, PRO260A, PRO260B, THR293A, THR293B, TRP289A, TRP289B, VAL193A, VAL193B, VAL288A, VAL288B, VAL295A, VAL295B
• A-C: ALA248A, ALA248C, ALA251A, ALA263A, ALA263C, ALA265A, ALA265C, ALA274A, ALA274C, ARG273A, ARG273C, ASN256A, ASN256C, ASN70C, ASP239A, ASP239C, ASP244A, ASP244C, GLN267A, GLN267C, GLU250A, GLU250C, GLU254A, GLU254C, GLU270A, GLU270C, GLU75A, GLY246A, GLY246C, GLY252A, GLY252C, GLY255A, GLY255C, GLY271A, GLY271C, GLY272A, GLY272C, GLY276A, GLY276C, GLY278C, GLY72A, GLY72C, GLY80A, GLY80C, HIS242A, HIS242C, ILE268A, ILE268C, LEU240A, LEU240C, LEU245A, LEU245C, LEU247A, LEU247C, LEU249A, LEU249C, LEU259A, LEU259C, LYS107A, LYS243A, LYS243C, LYS253A, LYS253C, MET261A, MET261C, MET264A, MET264C, MET275A, MET275C, MET292A, MET292C, PHE269A, PHE269C, PRO258A, PRO258C, PRO260A, PRO260C, PRO81A, PRO81C, THR262A, THR262C, THR266A, THR266C, THR76C, TRP289A, TRP289C, VAL257A, VAL257C, VAL288A, VAL288C
• A-D: ALA169A, ALA169D, ALA172A, ALA172D, ALA186A, ALA186D, ALA189A, ALA189D, ALA191A, ALA191D, ALA218A, ALA218D, ALA221A, ALA221D, ALA248A, ALA248D, ALA251A, ALA251D, ALA263A, ALA263D, ALA265A, ALA265D, ARG215A, ARG215D, ASN177A, ASN177D, ASN178A, ASN178D, ASN184A, ASN184D, ASN256A, ASN256D, ASP121A, ASP160A, ASP160D, ASP166A, ASP166D, ASP171A, ASP171D, CYS183A, CYS183D, CYS198A, CYS198D, GLN206A, GLN206D, GLN241A, GLN241D, GLN267A, GLN267D, GLU190A, GLU190D, GLU207A, GLU207D, GLU220A, GLU220D, GLU250A, GLU250D, GLU254A, GLU254D, GLU290A, GLU290D, GLY126A, GLY126D, GLY141A, GLY165A, GLY165D, GLY168A, GLY168D, GLY170A, GLY170D, GLY182A, GLY182D, GLY195A, GLY195D, GLY199A, GLY199D, GLY210A, GLY210D, GLY214A, GLY214D, GLY252A, GLY252D, GLY255A, GLY255D, HIS163A, HIS163D, ILE138A, ILE138D, ILE161A, ILE161D, ILE175A, ILE175D, ILE208A, ILE208D, ILE209A, ILE209D, ILE268A, ILE268D, LEU106A, LEU106D, LEU179A, LEU179D, LEU180A, LEU180D, LEU181A, LEU181D, LEU188A, LEU188D, LEU192A, LEU192D, LEU194A, LEU194D, LEU200A, LEU200D, LEU245A, LEU245D, LEU247A, LEU247D, LEU249A, LEU249D, LEU259A, LEU259D, LYS159A, LYS174A, LYS174D, LYS197A, LYS197D, LYS201A, LYS201D, LYS211A, LYS211D, LYS222A, LYS222D, LYS253A, LYS253D, MET139A, MET139D, MET185A, MET185D, MET205A, MET205D, MET219A, MET219D, MET223D, MET261A, MET261D, MET264A, MET264D, MET292A, MET292D, PHE236A, PHE269A, PHE269D, PRO102A, PRO102D, PRO258A, PRO258D, PRO260A, PRO260D, SER101A, SER101D, SER103A, SER103D, SER125A, SER125D, SER187A, SER187D, SER212A, SER212D, SER213A, SER213D, SER216A, SER216D, THR137A, THR137D, THR167A, THR167D, THR204A, THR204D, THR262A, THR262D, THR266A, THR266D, THR293A, THR293D, TRP289A, TRP289D, TYR162A, TYR162D, TYR217A, TYR217D, VAL140A, VAL140D, VAL164A, VAL164D, VAL173A, VAL173D, VAL176A, VAL176D, VAL193A, VAL193D, VAL196A, VAL196D, VAL257A, VAL257D, VAL288A, VAL288D, VAL295A, VAL295D
• B-C: ALA169B, ALA169C, ALA172B, ALA172C, ALA186B, ALA186C, ALA189B, ALA189C, ALA191B, ALA191C, ALA218B, ALA218C, ALA221B, ALA221C, ALA248B, ALA248C, ALA251B, ALA251C, ALA263B, ALA263C, ALA265B, ALA265C, ARG215B, ARG215C, ASN177B, ASN177C, ASN178B, ASN178C, ASN184B, ASN184C, ASN256B, ASN256C, ASP121B, ASP160B, ASP160C, ASP166B, ASP166C, ASP171B, ASP171C, CYS183B, CYS183C, CYS198B, CYS198C, GLN206B, GLN206C, GLN241B, GLN241C, GLN267B, GLN267C, GLU190B, GLU190C, GLU207B, GLU207C, GLU220B, GLU220C, GLU250B, GLU250C, GLU254B, GLU254C, GLU290B, GLU290C, GLY126C, GLY141B, GLY141C, GLY165B, GLY165C, GLY168B, GLY168C, GLY170B, GLY170C, GLY182B, GLY182C, GLY195B, GLY195C, GLY199B, GLY199C, GLY210B, GLY210C, GLY214B, GLY214C, GLY252B, GLY252C, GLY255B, GLY255C, HIS163B, HIS163C, ILE138B, ILE138C, ILE161B, ILE175B, ILE175C, ILE208B, ILE208C, ILE209B, ILE209C, ILE268B, ILE268C, LEU106B, LEU106C, LEU179B, LEU179C, LEU180B, LEU180C, LEU181B, LEU181C, LEU188B, LEU188C, LEU192B, LEU192C, LEU194B, LEU194C, LEU200B, LEU200C, LEU245B, LEU245C, LEU247B, LEU247C, LEU249B, LEU249C, LEU259B, LEU259C, LYS174B, LYS174C, LYS197B, LYS197C, LYS201B, LYS201C, LYS211B, LYS211C, LYS222B, LYS222C, LYS253B, LYS253C, MET139B, MET139C, MET185B, MET185C, MET205B, MET205C, MET219B, MET219C, MET223B, MET223C, MET261B, MET261C, MET264B, MET264C, MET292B, MET292C, PHE236B, PHE269B, PHE269C, PRO102B, PRO102C, PRO258B, PRO258C, PRO260B, PRO260C, SER101B, SER101C, SER103B, SER103C, SER125B, SER125C, SER187B, SER187C, SER212B, SER212C, SER213B, SER213C, SER216B, SER216C, THR137B, THR137C, THR167B, THR167C, THR204B, THR204C, THR262B, THR262C, THR266B, THR266C, THR293B, THR293C, TRP289B, TRP289C, TYR162B, TYR162C, TYR217B, TYR217C, VAL140B, VAL140C, VAL164B, VAL164C, VAL173B, VAL173C, VAL176B, VAL176C, VAL193B, VAL193C, VAL196B, VAL196C, VAL257B, VAL257C, VAL288B, VAL288C, VAL295B, VAL295C
• B-D: ALA248B, ALA248D, ALA263B, ALA263D, ALA265B, ALA265D, ALA274B, ALA274D, ARG273B, ARG273D, ASN256B, ASN256D, ASP239B, ASP239D, ASP244B, ASP244D, GLN267B, GLN267D, GLU250B, GLU250D, GLU254B, GLU254D, GLU270B, GLU270D, GLU75B, GLY246B, GLY246D, GLY252B, GLY252D, GLY255B, GLY255D, GLY271B, GLY271D, GLY272B, GLY272D, GLY276B, GLY276D, GLY278B, HIS242B, HIS242D, ILE268B, ILE268D, LEU240D, LEU245B, LEU245D, LEU247B, LEU247D, LEU249B, LEU249D, LEU259B, LEU259D, LYS243B, LYS243D, LYS253B, LYS253D, MET261B, MET261D, MET264B, MET264D, MET275B, MET275D, MET292B, MET292D, PHE269B, PHE269D, PRO258B, PRO258D, PRO260B, PRO260D, THR262B, THR262D, THR266B, THR266D, THR76D, TRP289B, TRP289D, VAL257B, VAL257D, VAL288B, VAL288D
• C-D: ALA263D, ALA265D, ALA274C, ALA274D, ARG273C, ARG273D, GLN267C, GLN267D, GLN291C, GLN291D, GLU190C, GLU190D, GLU270C, GLU270D, GLU290C, GLU290D, GLY271C, GLY271D, GLY272C, GLY272D, GLY276C, GLY276D, GLY294C, GLY294D, ILE268C, ILE268D, LEU194C, LEU194D, LEU277C, LEU277D, LYS197C, LYS197D, LYS287C, LYS287D, MET261D, MET264C, MET264D, MET275C, MET275D, MET292C, MET292D, PRO260C, PRO260D, THR293C, THR293D, TRP289C, TRP289D, VAL193C, VAL193D, VAL288C, VAL288D, VAL295C, VAL295D