3CB3

crystal structure of l-talarate dehydratase from polaromonas sp. js666 complexed with mg and l-glucarate

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 55
  • Norm. En. per Res.: -3.5241
• 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	-15.5477	-69.1172	-85.1402	-169.805	55	4	0	3527	2	24	22
A-C	-60.5079	-33.357	-227.588	-321.4529	111	11	1	9317	6	42	56
A-D	-53.9505	13.686	-284.314	-324.5785	134	10	10	12361	0	48	48
B-C	-52.3711	19.5523	-277.249	-310.0679	122	12	12	11767	0	44	45
C-D	-29.3012	-81.6316	-82.8928	-193.8256	55	4	0	3502	4	25	25

Interface residues

• A-B: ALA189B, ALA221B, ALA250B, ALA252A, ALA280A, ALA303A, ALA306A, ARG148A, ARG199A, ARG218B, ARG223B, ARG226A, ARG226B, ARG278A, ARG328A, ASN232A, ASP217B, ASP241B, ASP244B, ASP256A, ASP281A, CYS225B, GLN222B, GLN254A, GLN254B, GLU229A, GLU246B, GLU304A, GLU329A, GLY247B, GLY307A, HIS305A, ILE227B, ILE236A, ILE259A, LEU208A, LEU233A, LEU251B, LEU253A, LEU253B, LEU308A, MET224B, MET309A, PHE228A, PHE231A, PHE255A, PHE255B, PRO219B, PRO230A, PRO258A, THR220B, THR257A, TRP235A, TYR282A, VAL234A
• A-C: ALA129A, ALA129C, ALA132A, ALA132C, ALA137A, ALA137C, ALA268A, ALA268C, ALA269A, ALA269C, ALA306A, ALA306C, ALA324A, ALA324C, ALA325A, ALA325C, ALA94A, ALA94C, ARG109A, ARG131A, ARG131C, ARG144A, ARG144C, ARG276A, ARG276C, ASP11A, ASP11C, ASP145A, ASP145C, ASP273A, ASP273C, ASP89A, ASP89C, ASP92A, ASP92C, ASP98A, ASP98C, GLU304A, GLU304C, GLU88A, GLU88C, GLY133A, GLY133C, GLY141A, GLY141C, GLY272A, GLY272C, HIS271A, HIS305A, HIS305C, HIS58A, HIS58C, ILE275A, ILE275C, ILE299A, ILE93A, ILE93C, LEU127A, LEU127C, LEU134A, LEU134C, LEU136A, LEU136C, LEU139A, LEU139C, LEU140A, LEU140C, LEU297A, LEU297C, LEU302A, LEU302C, LEU96A, LEU96C, LYS128A, LYS128C, LYS130A, LYS130C, LYS138A, LYS138C, LYS298A, LYS298C, LYS95A, LYS95C, LYS99A, LYS99C, PRO327A, PRO327C, PRO90A, PRO90C, SER10A, SER10C, SER135A, SER135C, SER142A, SER142C, SER146A, SER301A, SER301C, SER91A, SER91C, THR294A, THR294C, THR357A, THR357C, TRP102C, TRP125A, TRP125C, TRP97A, TRP97C, TYR143A, TYR143C
• A-D: ALA103A, ALA103D, ALA105A, ALA105D, ALA107A, ALA107D, ALA116A, ALA116D, ALA242A, ALA242D, ALA269A, ALA269D, ALA46A, ALA46D, ALA69A, ALA69D, ALA76A, ALA76D, ALA78A, ALA78D, ALA82A, ALA82D, ALA84A, ALA84D, ARG109A, ARG109D, ARG276A, ARG276D, ARG289A, ARG289D, ARG374A, ARG374D, ARG38A, ARG68A, ARG68D, ARG79A, ARG79D, ASN213A, ASP241A, ASP241D, ASP273A, ASP273D, ASP286A, ASP286D, ASP98D, CYS101A, CYS101D, GLN115A, GLN115D, GLN214A, GLN214D, GLN39A, GLN74A, GLN74D, GLU238A, GLU246A, GLU246D, GLU263A, GLU263D, GLU270A, GLU270D, GLU375D, GLU44A, GLU80A, GLU80D, GLU88D, GLY104A, GLY104D, GLY108A, GLY108D, GLY111A, GLY111D, GLY70A, GLY70D, GLY71A, GLY71D, GLY73A, GLY73D, HIS245A, HIS245D, HIS277A, HIS277D, HIS313A, HIS313D, HIS77A, HIS77D, ILE45A, ILE81A, ILE81D, LEU100A, LEU100D, LEU112A, LEU112D, LEU265A, LEU265D, LYS33A, LYS40A, LYS67A, LYS67D, LYS95D, LYS99D, MET264A, MET264D, MET42A, MET42D, PHE75A, PHE75D, PRO288A, PRO41D, PRO72A, PRO72D, PRO83D, SER106A, SER106D, SER110A, SER110D, SER113A, SER113D, SER267A, SER267D, SER66A, SER66D, THR114A, THR114D, THR266A, THR266D, TRP102A, TRP102D, TYR22A, TYR22D, TYR243A, TYR243D, TYR65A, TYR65D
• B-C: ALA103B, ALA103C, ALA105B, ALA105C, ALA107B, ALA107C, ALA116B, ALA116C, ALA242B, ALA242C, ALA269B, ALA269C, ALA46B, ALA46C, ALA69B, ALA69C, ALA76B, ALA76C, ALA78B, ALA78C, ALA82B, ALA82C, ALA84C, ARG109B, ARG109C, ARG276B, ARG276C, ARG289B, ARG289C, ARG374B, ARG374C, ARG68B, ARG68C, ARG79B, ARG79C, ASP241B, ASP241C, ASP273B, ASP273C, ASP286B, ASP286C, CYS101B, CYS101C, GLN115B, GLN115C, GLN214B, GLN214C, GLN74B, GLN74C, GLU246B, GLU246C, GLU263B, GLU263C, GLU270B, GLU270C, GLU375B, GLU375C, GLU44C, GLU80B, GLU80C, GLY104B, GLY104C, GLY108B, GLY108C, GLY111B, GLY111C, GLY70B, GLY70C, GLY71B, GLY71C, GLY73B, GLY73C, HIS245B, HIS245C, HIS277B, HIS277C, HIS313B, HIS313C, HIS77B, HIS77C, ILE45C, ILE81B, ILE81C, LEU100B, LEU100C, LEU112B, LEU112C, LEU265B, LEU265C, LYS67B, LYS67C, MET264B, MET264C, MET42C, PHE75B, PHE75C, PRO72B, PRO72C, PRO83B, PRO83C, SER106B, SER106C, SER110B, SER110C, SER113B, SER113C, SER267B, SER267C, SER66B, SER66C, THR114B, THR114C, THR266B, THR266C, TRP102B, TRP102C, TYR22B, TYR22C, TYR243B, TYR243C, TYR65B, TYR65C
• C-D: ALA221D, ALA250D, ALA252C, ALA280C, ALA303C, ALA306C, ARG148C, ARG199C, ARG218D, ARG223D, ARG226C, ARG226D, ARG278C, ARG328C, ASN232C, ASP217D, ASP241D, ASP244D, ASP256C, ASP281C, CYS225D, GLN222D, GLN254C, GLN254D, GLU229C, GLU246D, GLU304C, GLU329C, GLY247D, GLY307C, HIS277D, HIS305C, ILE227D, ILE236C, ILE259C, LEU208C, LEU233C, LEU251D, LEU253C, LEU253D, LEU308C, MET224D, MET309C, PHE228C, PHE231C, PHE255C, PHE255D, PRO219D, PRO230C, PRO258C, THR220D, THR257C, TRP235C, TYR282C, VAL234C