3TW9

crystal structure of gluconate dehydratase (target efi-501679) from salmonella enterica subsp. enterica serovar enteritidis str. p125109

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 227
  • Norm. En. per Res.: -4.5824
• 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	-121.8177	-125.6221	-792.768	-1040.2078	227	21	12	29435	22	42	44
A-C	-102.8786	-39.6009	-325.254	-467.7335	119	15	10	13661	4	45	47
A-D	-82.6376	-65.1243	-379.573	-527.3348	133	11	1	13315	11	35	38
B-C	-130.185	-68.0745	-426.732	-624.9915	144	20	1	14927	7	39	42
B-D	-98.0937	-39.1382	-321.107	-458.339	118	14	10	13677	4	45	47

Interface residues

• A-B: ALA255A, ALA255B, ALA409A, ALA409B, ALA416A, ALA416B, ALA49A, ALA49B, ALA53A, ALA53B, ALA59A, ALA59B, ALA92A, ALA92B, ARG229A, ARG229B, ARG298A, ARG298B, ARG410A, ARG410B, ARG418A, ARG418B, ARG46A, ARG46B, ARG69A, ARG69B, ARG84A, ARG84B, ASN258A, ASN258B, ASN281A, ASN281B, ASN283A, ASN283B, ASN85A, ASN85B, ASN90A, ASN90B, ASN91A, ASN91B, ASP225A, ASP225B, ASP22A, ASP22B, ASP252A, ASP252B, ASP260A, ASP260B, ASP290A, ASP290B, ASP331A, ASP331B, ASP413A, ASP413B, ASP55A, ASP55B, ASP66A, ASP66B, ASP72A, ASP72B, CYS299A, CYS299B, CYS399A, CYS399B, GLN45A, GLN45B, GLN75A, GLN75B, GLU228A, GLU228B, GLU251A, GLU251B, GLU257A, GLU257B, GLU277A, GLU277B, GLU284A, GLU284B, GLU400A, GLU400B, GLU56A, GLU56B, GLU71A, GLU71B, GLY276A, GLY276B, GLY401A, GLY401B, GLY402A, GLY402B, GLY414A, GLY414B, GLY77A, GLY77B, GLY81A, GLY81B, GLY86A, GLY86B, HIS227A, HIS227B, HIS300A, HIS300B, HIS327A, HIS327B, ILE259A, ILE259B, ILE304A, ILE304B, ILE332A, ILE332B, ILE403A, ILE403B, ILE47A, ILE47B, ILE54A, ILE54B, ILE73A, ILE73B, ILE88A, ILE88B, LEU15A, LEU15B, LEU278A, LEU278B, LEU288A, LEU288B, LEU62A, LEU62B, LEU93A, LEU93B, LYS190A, LYS190B, LYS286A, LYS286B, LYS312A, LYS312B, LYS51A, LYS51B, LYS65A, LYS65B, MET275A, MET275B, MET408A, MET408B, MET58A, MET58B, MET89A, MET89B, PHE279A, PHE279B, PHE43A, PHE43B, PHE48A, PHE48B, PHE61A, PHE61B, PRO192A, PRO192B, PRO256A, PRO256B, PRO287A, PRO287B, PRO329A, PRO329B, PRO404A, PRO404B, PRO419A, PRO419B, PRO60A, PRO60B, PRO87A, PRO87B, SER189A, SER189B, SER302B, SER405A, SER405B, SER417A, SER417B, SER52A, SER52B, SER76A, SER76B, SER80A, SER80B, THR191A, THR191B, THR303A, THR303B, THR407A, THR407B, THR415A, THR415B, THR42A, THR42B, THR44A, THR44B, TRP261A, TRP261B, TRP285A, TRP285B, TRP406A, TRP406B, TRP74A, TRP74B, TRP83A, TRP83B, TYR316A, TYR316B, TYR57A, TYR57B, TYR82A, TYR82B, VAL254A, VAL254B, VAL280A, VAL280B, VAL282A, VAL282B, VAL50A, VAL50B, VAL63A, VAL63B, VAL78A, VAL78B, VAL79A, VAL79B
• A-C: ALA108A, ALA108C, ALA314A, ALA314C, ARG121A, ARG121C, ARG292A, ARG292C, ARG311A, ARG311C, ARG69A, ARG69C, ASN291A, ASN291C, ASN320A, ASN320C, ASN349A, ASN349C, ASP114A, ASP114C, ASP122A, ASP122C, ASP290A, ASP290C, ASP66A, ASP66C, ASP72A, ASP72C, CYS120A, CYS120C, GLN75A, GLN75C, GLU318A, GLU318C, GLU71A, GLU71C, GLY105A, GLY105C, GLY109A, GLY109C, GLY117A, GLY117C, GLY118A, GLY118C, GLY123A, GLY123C, GLY321A, GLY321C, ILE103A, ILE103C, ILE289A, ILE289C, ILE70A, ILE70C, ILE73A, ILE73C, LEU107A, LEU107C, LEU115A, LEU115C, LEU116A, LEU116C, LEU313A, LEU313C, LEU319A, LEU319C, LEU345A, LEU345C, LEU6C, LYS104A, LYS104C, LYS106A, LYS106C, LYS119A, LYS119C, LYS286A, LYS286C, LYS312A, LYS312C, MET110A, MET110C, PRO111A, PRO111C, PRO287A, PRO287C, PRO309A, PRO309C, PRO348A, PRO348C, PRO67A, PRO67C, SER317A, SER317C, SER346A, SER346C, SER347A, SER347C, THR308A, THR308C, THR68A, THR68C, TRP101A, TRP101C, TRP285A, TRP285C, TRP74A, TRP74C, TYR113A, TYR113C, TYR316A, TYR316C, VAL112A, VAL112C, VAL282A, VAL282C, VAL315A, VAL315C, VAL322A, VAL322C
• A-D: ALA200A, ALA202A, ALA235A, ALA239A, ALA239D, ALA377D, ALA416A, ARG121D, ARG185A, ARG188A, ARG207A, ARG213D, ARG266D, ARG292D, ARG323D, ARG410A, ARG418A, ASN237A, ASN258A, ASN291D, ASN320D, ASN349D, ASN380D, ASP122D, ASP197A, ASP199A, ASP260A, ASP290D, ASP295D, ASP344D, ASP373D, ASP413A, CYS120D, GLN151D, GLN182A, GLN244D, GLN246D, GLN267A, GLN267D, GLN268A, GLN268D, GLU147D, GLU148D, GLU221D, GLU243D, GLU257A, GLU318D, GLU371D, GLY123D, GLY149D, GLY217D, GLY219D, GLY321D, GLY351D, GLY375D, GLY414A, HIS374D, ILE124D, ILE181A, ILE220D, ILE236A, ILE259A, ILE273D, ILE289D, ILE294D, ILE352D, ILE372D, LEU216D, LEU238A, LEU247D, LEU262A, LEU262D, LEU265A, LEU265D, LEU288D, LEU293D, LEU319D, LEU345D, LEU379D, LYS119D, LYS184A, LYS190A, LYS203A, LYS240A, LYS240D, LYS263A, LYS263D, MET146D, MET264A, MET264D, PHE218D, PHE222D, PHE248D, PHE350D, PRO125D, PRO183A, PRO187A, PRO192A, PRO198A, PRO206A, PRO232A, PRO272D, PRO348D, PRO412A, SER186A, SER189A, SER204A, SER269A, SER269D, SER270D, SER317D, SER347D, SER417A, THR191A, THR231A, THR234A, THR241A, THR271D, THR411A, THR415A, TRP261A, TYR150D, TYR152D, TYR195A, TYR245D, TYR249D, TYR296D, TYR376D, TYR378D, VAL230A, VAL233A, VAL254A, VAL322D
• B-C: ALA176B, ALA178B, ALA200B, ALA202B, ALA235B, ALA239B, ALA239C, ALA377C, ALA416B, ARG121C, ARG145C, ARG185B, ARG188B, ARG207B, ARG213C, ARG266C, ARG292C, ARG323C, ARG410B, ARG418B, ASN180B, ASN214C, ASN237B, ASN258B, ASN291C, ASN320C, ASN349C, ASN380C, ASP122C, ASP197B, ASP199B, ASP210C, ASP260B, ASP290C, ASP295C, ASP344C, ASP373C, ASP413B, CYS120C, GLN151C, GLN182B, GLN244C, GLN246C, GLN267B, GLN267C, GLN268B, GLN268C, GLU147C, GLU148C, GLU221C, GLU243C, GLU257B, GLU318C, GLU371C, GLY123C, GLY149C, GLY217C, GLY219C, GLY321C, GLY351C, GLY375C, GLY414B, HIS211C, HIS374C, ILE124C, ILE181B, ILE220C, ILE236B, ILE259B, ILE273C, ILE289C, ILE294C, ILE352C, ILE372C, LEU175B, LEU212C, LEU216C, LEU238B, LEU247C, LEU262B, LEU262C, LEU265B, LEU265C, LEU288C, LEU293C, LEU319C, LEU345C, LEU379C, LYS119C, LYS179B, LYS184B, LYS190B, LYS203B, LYS215C, LYS240B, LYS240C, LYS263B, LYS263C, MET146C, MET264B, MET264C, PHE218C, PHE222C, PHE248C, PHE350C, PRO125C, PRO183B, PRO187B, PRO192B, PRO198B, PRO206B, PRO232B, PRO272C, PRO348C, PRO412B, SER186B, SER189B, SER204B, SER269B, SER269C, SER270C, SER317C, SER347C, SER417B, THR191B, THR231B, THR234B, THR241B, THR271C, THR411B, THR415B, TRP261B, TYR150C, TYR152C, TYR195B, TYR245C, TYR249C, TYR296C, TYR376C, TYR378C, VAL230B, VAL233B, VAL254B, VAL322C
• B-D: ALA108B, ALA108D, ALA314B, ALA314D, ARG121B, ARG121D, ARG292B, ARG292D, ARG311B, ARG311D, ARG69B, ARG69D, ASN291B, ASN291D, ASN320B, ASN320D, ASN349B, ASN349D, ASP114B, ASP114D, ASP122B, ASP122D, ASP290B, ASP290D, ASP66B, ASP66D, ASP72B, ASP72D, CYS120B, CYS120D, GLN75B, GLN75D, GLU318B, GLU318D, GLU71B, GLU71D, GLY105B, GLY105D, GLY109B, GLY109D, GLY117B, GLY117D, GLY118B, GLY118D, GLY123B, GLY123D, GLY321B, GLY321D, ILE103B, ILE103D, ILE289B, ILE289D, ILE70B, ILE70D, ILE73B, ILE73D, LEU107B, LEU107D, LEU115B, LEU115D, LEU116B, LEU116D, LEU313B, LEU313D, LEU319B, LEU319D, LEU345B, LEU345D, LEU6B, LYS104B, LYS104D, LYS106B, LYS106D, LYS119B, LYS119D, LYS286B, LYS286D, LYS312B, LYS312D, MET110B, MET110D, PRO111B, PRO111D, PRO287B, PRO287D, PRO309B, PRO309D, PRO348B, PRO348D, PRO67B, PRO67D, SER317B, SER317D, SER346B, SER346D, SER347B, SER347D, THR308B, THR308D, THR68B, THR68D, TRP101B, TRP101D, TRP285B, TRP285D, TRP74B, TRP74D, TYR113B, TYR113D, TYR316B, TYR316D, VAL112B, VAL112D, VAL282B, VAL282D, VAL315B, VAL315D, VAL322D