3TWB

crystal structure of gluconate dehydratase (target efi-501679) from salmonella enterica subsp. enterica serovar enteritidis str. p125109 complexed with magnesium and gluconic acid

• Total interactions analyzed: 10
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 233
  • Norm. En. per Res.: -4.2967
• 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	-110.9414	-125.4258	-764.767	-1001.1342	233	16	10	28763	22	44	43
A-C	0.0	1.1016	-20.2085	-19.1069	29	0	0	1402	0	11	13
B-C	0.0	-2.8835	-36.3989	-39.2824	47	2	1	2502	0	13	13
B-E	0.0	29.7348	-5.9525	23.7823	17	0	0	436	2	16	16
C-D	-116.1033	-128.244	-762.54	-1006.8874	235	18	11	28625	22	44	43
C-E	-23.0831	36.1659	-43.384	-30.3012	24	5	0	1818	0	14	18

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, ASN291B, 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, 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, LEU170A, LEU170B, LEU278A, LEU278B, LEU288A, LEU288B, LEU62A, LEU62B, LEU93A, LEU93B, LYS169A, LYS169B, LYS190A, LYS190B, LYS263A, LYS263B, LYS286A, LYS286B, LYS312A, LYS312B, LYS51A, LYS51B, LYS65A, LYS65B, 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, SER302A, 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, TYR160A, TYR160B, TYR195A, TYR195B, TYR316B, TYR57A, TYR57B, TYR82A, TYR82B, VAL254A, VAL254B, VAL280A, VAL280B, VAL282A, VAL282B, VAL50A, VAL50B, VAL63A, VAL63B, VAL78A, VAL78B, VAL79A, VAL79B
• A-C: ALA392C, ALA394C, ALA395C, ASP166A, ASP167A, ASP364C, ASP390C, GLN174A, GLU391C, GLU400A, GLY193A, GLY401A, GLY402A, ILE194A, ILE403A, LEU168A, LYS169A, LYS190A, LYS393C, LYS396C, MET408A, PRO192A, PRO367C, PRO398C, PRO404A, SER405A, THR191A, TRP406A, TYR397C
• B-C: ALA172C, ALA176C, ALA17C, ALA361C, ALA59B, ASN10B, ASN31B, ASN359C, ASN5B, ASP166C, ASP22C, ASP360C, ASP364C, ASP55B, CYS399C, GLN174C, GLU32B, GLU400C, GLY19C, GLY20C, GLY401C, GLY402C, GLY64B, ILE21C, ILE8B, LEU168C, LEU175C, LEU362C, LEU62B, LEU6B, LYS169C, LYS393C, LYS396C, LYS65B, LYS7B, PHE61B, PRO18C, PRO33B, PRO398C, PRO60B, SER4B, THR165C, THR173C, THR30B, THR9B, TYR397C, VAL63B
• B-E: ALA361B, ALA392B, ARG363E, ASN380E, ASP360B, ASP364B, ASP373E, ASP390B, GLU147E, GLU148E, GLU371E, HIS374E, ILE372E, LYS393B, LYS396B, TYR150E, TYR397B
• C-D: ALA255C, ALA255D, ALA409C, ALA409D, ALA416C, ALA416D, ALA49C, ALA49D, ALA53C, ALA53D, ALA59C, ALA59D, ALA92C, ALA92D, ARG229C, ARG229D, ARG298C, ARG298D, ARG410C, ARG410D, ARG418C, ARG418D, ARG46C, ARG46D, ARG69C, ARG69D, ARG84C, ARG84D, ASN258C, ASN258D, ASN281C, ASN281D, ASN283C, ASN283D, ASN291C, ASN291D, ASN85C, ASN85D, ASN90C, ASN90D, ASN91C, ASN91D, ASP225C, ASP225D, ASP22C, ASP22D, ASP252C, ASP252D, ASP260C, ASP260D, ASP290C, ASP290D, ASP331C, ASP331D, ASP413C, ASP413D, ASP55C, ASP55D, ASP66C, ASP66D, ASP72C, ASP72D, CYS299C, CYS299D, CYS399D, GLN45C, GLN45D, GLN75C, GLN75D, GLU228C, GLU228D, GLU251C, GLU251D, GLU257C, GLU257D, GLU277C, GLU277D, GLU284C, GLU284D, GLU56C, GLU56D, GLU71C, GLU71D, GLY276C, GLY276D, GLY330C, GLY401C, GLY401D, GLY402C, GLY402D, GLY414C, GLY414D, GLY77C, GLY77D, GLY81C, GLY81D, GLY86C, GLY86D, HIS227C, HIS227D, HIS300C, HIS300D, HIS327C, HIS327D, ILE259C, ILE259D, ILE304C, ILE304D, ILE332C, ILE332D, ILE403C, ILE403D, ILE47C, ILE47D, ILE54C, ILE54D, ILE73C, ILE73D, ILE88C, ILE88D, LEU15C, LEU15D, LEU170C, LEU170D, LEU278C, LEU278D, LEU288C, LEU288D, LEU62C, LEU62D, LEU93C, LEU93D, LYS169C, LYS169D, LYS190C, LYS190D, LYS263C, LYS263D, LYS286C, LYS286D, LYS312C, LYS312D, LYS51C, LYS51D, LYS65C, LYS65D, MET275C, MET408C, MET408D, MET58C, MET58D, MET89C, MET89D, PHE279C, PHE279D, PHE43C, PHE43D, PHE48C, PHE48D, PHE61C, PHE61D, PRO192C, PRO192D, PRO256C, PRO256D, PRO287C, PRO287D, PRO329C, PRO329D, PRO404C, PRO404D, PRO419C, PRO419D, PRO60C, PRO60D, PRO87C, PRO87D, SER189D, SER302D, SER405C, SER405D, SER417C, SER417D, SER52C, SER52D, SER76C, SER76D, SER80C, SER80D, THR191C, THR191D, THR303C, THR303D, THR407C, THR407D, THR415C, THR415D, THR42C, THR42D, THR44C, THR44D, TRP261C, TRP261D, TRP285C, TRP285D, TRP406C, TRP406D, TRP74C, TRP74D, TRP83C, TRP83D, TYR160C, TYR160D, TYR195C, TYR195D, TYR316C, TYR316D, TYR57C, TYR57D, TYR82C, TYR82D, VAL254C, VAL254D, VAL280C, VAL280D, VAL282C, VAL282D, VAL50C, VAL50D, VAL63C, VAL63D, VAL78C, VAL78D, VAL79C, VAL79D
• C-E: ARG143C, ARG143E, ARG213C, ARG213E, ASN214C, ASN214E, ASP140C, ASP140E, GLU139C, GLU139E, GLY217C, GLY217E, HIS211C, HIS211E, LEU212C, LEU212E, LEU216C, LEU216E, LYS215C, LYS215E, PHE218C, PHE218E, VAL136C, VAL136E