2PP1

crystal structure of l-talarate/galactarate dehydratase from salmonella typhimurium lt2 liganded with mg and l-lyxarohydroxamate

• Total interactions analyzed: 15
• Total true interactions: 9
• Strongest Interaction:
  • Chains: D-F
  • Int. Res.: 269
  • Norm. En. per Res.: -3.8908
• Hub Node: A(4)

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	-81.5017	-6.0164	-463.745	-551.2631	162	15	7	17489	6	44	46
A-C	-3.8847	0.3015	-40.4939	-44.0771	33	0	0	1845	0	13	16
A-E	0.0	2.8822	-32.7455	-29.8633	32	0	0	1613	0	6	14
A-F	0.0	0.0	-0.1637	-0.1637	2	0	0	35	0	1	0
B-D	-3.4188	0.4522	-41.6271	-44.5937	33	2	0	1905	0	14	16
B-E	0.0	0.0	-0.1666	-0.1666	2	0	0	36	0	1	0
B-F	0.0	2.0382	-36.7227	-34.6845	31	2	0	1648	0	6	15
C-E	-187.7182	-65.1899	-767.868	-1020.7761	269	47	15	29526	10	100	97
D-F	-214.4361	-65.3677	-766.828	-1046.6318	269	50	15	29457	10	99	97

Interface residues

• A-B: ALA118A, ALA118B, ALA120A, ALA120B, ALA128A, ALA128B, ALA131A, ALA131B, ALA257A, ALA257B, ALA61A, ALA61B, ALA84A, ALA84B, ALA91A, ALA91B, ALA93A, ALA93B, ALA97A, ALA97B, ARG124A, ARG124B, ARG284A, ARG284B, ARG304A, ARG304B, ARG53A, ARG53B, ARG83A, ARG83B, ASN228A, ASN228B, ASN99A, ASN99B, ASP256A, ASP256B, ASP259A, ASP259B, ASP301A, ASP301B, ASP46A, ASP46B, ASP98A, ASP98B, GLN130A, GLN130B, GLN229A, GLN229B, GLN230A, GLN230B, GLN288A, GLN288B, GLN54A, GLN54B, GLN87A, GLN87B, GLU253A, GLU253B, GLU278A, GLU278B, GLU285A, GLU285B, GLU287A, GLU287B, GLU59A, GLU59B, GLU95A, GLU95B, GLY119A, GLY119B, GLY123A, GLY123B, GLY126A, GLY126B, GLY52A, GLY52B, GLY85A, GLY85B, GLY86A, GLY86B, GLY88A, GLY88B, HIS328A, HIS328B, HIS92A, HIS92B, ILE260A, ILE260B, ILE63A, ILE63B, ILE89A, ILE89B, ILE96A, ILE96B, LEU115A, LEU115B, LEU116A, LEU116B, LEU255A, LEU255B, LEU280A, LEU280B, LEU289A, LEU289B, LEU291A, LEU291B, LEU35A, LEU35B, LEU390A, LEU390B, LEU57A, LEU57B, LYS110A, LYS110B, LYS114A, LYS114B, LYS48A, LYS48B, LYS55A, LYS55B, LYS82A, LYS82B, LYS94A, LYS94B, MET127A, MET127B, MET279A, MET279B, PHE37A, PHE37B, PRO303A, PRO303B, SER121A, SER121B, SER125A, SER125B, SER282A, SER282B, SER79A, SER79B, SER81A, SER81B, THR113A, THR113B, THR281A, THR281B, THR51A, THR51B, TRP117A, TRP117B, TYR258A, TYR258B, TYR80A, TYR80B, TYR90A, TYR90B, VAL122A, VAL122B, VAL129A, VAL129B, VAL60A, VAL60B
• A-C: ALA13A, ALA147C, ALA15A, ALA16A, ALA21C, ARG146C, ARG19A, ARG19C, ARG27C, ARG68C, ARG70A, ARG70C, ASN17A, ASP26C, ASP71C, GLU23A, GLU23C, GLU74C, GLY148C, GLY25C, GLY72C, HIS374C, LYS145C, LYS14A, MET142C, PHE73C, SER69C, THR18A, THR20A, THR20C, THR24A, THR24C, THR379C
• A-E: ALA13A, ALA144E, ALA147E, ALA15A, ALA16A, ALA9A, ARG146E, ARG19A, ARG373E, ASN17A, ASN358E, ASP372E, GLU23A, GLU359E, GLU74E, GLY148E, GLY375E, GLY377E, HIS374E, LEU149E, LYS145E, LYS14A, PHE378E, PHE73E, PRO150E, SER371E, THR11A, THR18A, THR20A, THR379E, TYR12A, VAL10A
• A-F: ASN202A, LYS396F
• B-D: ALA13B, ALA147D, ALA15B, ALA16B, ALA21D, ARG146D, ARG19B, ARG19D, ARG68D, ARG70B, ARG70D, ASN17B, ASP26D, ASP71D, GLU23B, GLU23D, GLU74D, GLY148D, GLY25D, GLY72D, HIS374D, LYS145D, LYS14B, MET142D, PHE73D, SER69D, THR18B, THR20B, THR20D, THR24B, THR24D, THR379D, TYR12B
• B-E: ASN202B, LYS396E
• B-F: ALA13B, ALA144F, ALA147F, ALA15B, ALA16B, ALA9B, ARG146F, ARG19B, ARG373F, ASN17B, ASN358F, ASP372F, GLU23B, GLU359F, GLY148F, GLY375F, GLY377F, HIS374F, LEU149F, LYS145F, LYS14B, PHE378F, PHE73F, PRO150F, SER371F, THR11B, THR18B, THR20B, THR379F, TYR12B, VAL10B
• C-E: ALA13C, ALA13E, ALA144C, ALA144E, ALA147C, ALA147E, ALA152C, ALA152E, ALA157C, ALA157E, ALA21C, ALA21E, ALA22C, ALA22E, ALA319C, ALA319E, ALA339C, ALA339E, ALA340C, ALA340E, ALA41C, ALA41E, ALA5C, ALA5E, ALA9C, ALA9E, ARG146C, ARG146E, ARG159C, ARG159E, ARG187C, ARG187E, ARG19C, ARG19E, ARG27C, ARG27E, ARG284C, ARG284E, ARG364C, ARG364E, ARG373C, ARG373E, ASN106C, ASN106E, ASN166C, ASN166E, ASN182C, ASN182E, ASN189C, ASN189E, ASN354C, ASN354E, ASN6C, ASN6E, ASP104C, ASP104E, ASP107C, ASP107E, ASP109C, ASP109E, ASP160C, ASP160E, ASP26C, ASP26E, ASP316C, ASP316E, ASP372C, ASP372E, ASP8C, ASP8E, CYS164C, CYS164E, GLN178C, GLN178E, GLN360C, GLN360E, GLN383C, GLN383E, GLU103C, GLU103E, GLU188C, GLU188E, GLU23C, GLU23E, GLU287C, GLU287E, GLU351C, GLU351E, GLU359C, GLU359E, GLU362C, GLU362E, GLU59C, GLU59E, GLY148C, GLY148E, GLY156C, GLY156E, GLY169C, GLY169E, GLY170C, GLY170E, GLY190C, GLY190E, GLY192C, GLY192E, GLY193C, GLY193E, GLY25C, GLY25E, HIS158C, HIS158E, HIS173C, HIS173E, HIS321C, HIS321E, HIS336C, HIS336E, HIS349C, HIS349E, HIS374C, HIS374E, ILE108C, ILE108E, ILE111C, ILE111E, ILE185C, ILE185E, ILE191C, ILE191E, ILE194C, ILE194E, ILE370C, ILE370E, LEU149C, LEU149E, LEU151C, LEU151E, LEU154C, LEU154E, LEU155C, LEU155E, LEU291C, LEU291E, LEU312C, LEU312E, LEU317C, LEU317E, LEU335C, LEU343C, LEU353C, LEU353E, LEU356C, LEU356E, LEU361C, LEU361E, LEU363C, LEU363E, LEU38C, LEU38E, LEU40C, LEU40E, LEU57C, LEU57E, LYS110C, LYS110E, LYS114C, LYS114E, LYS143C, LYS143E, LYS145C, LYS145E, LYS14C, LYS14E, LYS153C, LYS153E, LYS181C, LYS181E, LYS313C, LYS313E, LYS320C, LYS320E, MET142C, MET142E, MET331C, MET331E, MET368C, MET368E, PHE171C, PHE171E, PHE283C, PHE283E, PHE350C, PHE350E, PHE37C, PHE37E, PHE73C, PHE73E, PRO105C, PRO105E, PRO150C, PRO150E, PRO175C, PRO175E, PRO342C, PRO342E, PRO355C, PRO355E, PRO39C, PRO39E, PRO43C, PRO43E, SER161C, SER161E, SER168C, SER168E, SER186C, SER186E, SER371C, SER371E, SER45C, SER45E, SER4C, SER4E, SER7C, SER7E, THR113C, THR113E, THR11C, THR11E, THR167C, THR167E, THR174C, THR174E, THR20C, THR20E, THR24C, THR24E, THR42C, THR42E, THR58C, THR58E, TRP140C, TRP140E, TRP352C, TRP352E, TRP369C, TRP369E, TRP387C, TRP387E, TYR112C, TYR112E, TYR12C, TYR12E, TYR165C, TYR165E, TYR341C, VAL10C, VAL10E, VAL179C, VAL179E, VAL183C, VAL183E, VAL184C, VAL184E, VAL44C, VAL44E, VAL60C, VAL60E
• D-F: ALA13D, ALA13F, ALA144D, ALA144F, ALA147D, ALA147F, ALA152D, ALA152F, ALA157D, ALA157F, ALA21D, ALA21F, ALA22D, ALA22F, ALA319D, ALA319F, ALA339D, ALA339F, ALA340D, ALA340F, ALA41D, ALA41F, ALA5D, ALA5F, ALA9D, ALA9F, ARG146D, ARG146F, ARG159D, ARG159F, ARG187D, ARG187F, ARG19D, ARG19F, ARG27D, ARG27F, ARG284D, ARG284F, ARG364D, ARG364F, ARG373D, ARG373F, ASN106D, ASN106F, ASN166D, ASN166F, ASN182D, ASN182F, ASN189D, ASN189F, ASN354D, ASN354F, ASN6D, ASN6F, ASP104D, ASP104F, ASP107D, ASP107F, ASP109D, ASP109F, ASP160D, ASP160F, ASP26D, ASP26F, ASP316D, ASP316F, ASP372D, ASP372F, ASP8D, ASP8F, CYS164D, CYS164F, GLN178D, GLN178F, GLN360D, GLN360F, GLN383D, GLN383F, GLU103D, GLU103F, GLU188D, GLU188F, GLU23D, GLU23F, GLU287D, GLU287F, GLU351D, GLU351F, GLU359D, GLU359F, GLU362D, GLU362F, GLU59D, GLU59F, GLY148D, GLY148F, GLY156D, GLY156F, GLY169D, GLY169F, GLY170D, GLY170F, GLY190D, GLY190F, GLY192D, GLY192F, GLY193D, GLY193F, GLY25D, GLY25F, HIS158D, HIS158F, HIS173D, HIS173F, HIS321D, HIS321F, HIS336D, HIS336F, HIS349D, HIS349F, HIS374D, HIS374F, ILE108D, ILE108F, ILE111D, ILE111F, ILE185D, ILE185F, ILE191D, ILE191F, ILE194D, ILE194F, ILE370D, ILE370F, LEU149D, LEU149F, LEU151D, LEU151F, LEU154D, LEU154F, LEU155D, LEU155F, LEU291D, LEU291F, LEU312D, LEU312F, LEU317D, LEU317F, LEU335D, LEU343D, LEU353D, LEU353F, LEU356D, LEU356F, LEU361D, LEU361F, LEU363D, LEU363F, LEU38D, LEU38F, LEU40D, LEU40F, LEU57D, LEU57F, LYS110D, LYS110F, LYS114D, LYS114F, LYS143D, LYS143F, LYS145D, LYS145F, LYS14D, LYS14F, LYS153D, LYS153F, LYS181D, LYS181F, LYS313D, LYS313F, LYS320D, LYS320F, MET142D, MET142F, MET331D, MET331F, MET368D, MET368F, PHE171D, PHE171F, PHE283D, PHE283F, PHE350D, PHE350F, PHE37D, PHE37F, PHE73D, PHE73F, PRO105D, PRO105F, PRO150D, PRO150F, PRO175D, PRO175F, PRO342D, PRO342F, PRO355D, PRO355F, PRO39D, PRO39F, PRO43D, PRO43F, SER161D, SER161F, SER168D, SER168F, SER186D, SER186F, SER371D, SER371F, SER45D, SER45F, SER4D, SER4F, SER7D, SER7F, THR113D, THR113F, THR11D, THR11F, THR167D, THR167F, THR174D, THR174F, THR20D, THR20F, THR24D, THR24F, THR42D, THR42F, THR58D, THR58F, TRP140D, TRP140F, TRP352D, TRP352F, TRP369D, TRP369F, TRP387D, TRP387F, TYR112D, TYR112F, TYR12D, TYR12F, TYR165D, TYR165F, TYR341D, VAL10D, VAL10F, VAL179D, VAL179F, VAL183D, VAL183F, VAL184D, VAL184F, VAL44D, VAL44F, VAL60D, VAL60F