3M83

crystal structure of acetyl xylan esterase (tm0077) from thermotoga maritima at 2.12 a resolution (paraoxon inhibitor complex structure)

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 113
  • Norm. En. per Res.: -4.1142
• 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	-32.0761	5.1206	-280.737	-307.6925	102	8	5	10620	0	32	30
A-C	-89.4799	2.2442	-374.461	-461.6966	114	11	2	13135	0	36	29
A-D	-35.749	-13.7096	-204.325	-253.7836	66	5	3	6812	0	16	14
A-E	-29.4553	-16.7347	-197.666	-243.856	68	6	3	6741	1	16	14
B-C	-31.1793	-18.3404	-207.686	-257.2057	66	5	3	6907	2	16	14
B-D	-84.6207	2.3366	-375.509	-457.7931	114	11	2	13435	0	36	28
B-F	-39.1549	-22.4958	-195.333	-256.9836	63	6	3	6818	2	16	14
C-E	-31.2778	5.6461	-279.443	-305.0746	101	9	5	10870	0	32	30
C-F	-33.4948	-20.4413	-206.633	-260.5691	65	6	3	6834	2	16	14
D-E	-30.6344	-20.2935	-194.575	-245.5029	65	9	3	6742	2	16	14
D-F	-29.952	5.5201	-288.845	-313.277	104	6	5	10804	0	32	31
E-F	-89.0918	3.4568	-379.271	-464.9059	113	8	2	13317	0	35	28

Interface residues

• A-B: ALA311A, ALA311B, ARG181A, ARG181B, ASN301A, ASN301B, ASP101A, ASP101B, GLN310A, GLN310B, GLU304A, GLU304B, GLU313A, GLU313B, GLU323B, GLU48A, GLU48B, GLU55A, GLU55B, GLU79B, GLU80A, GLU80B, GLY109A, GLY109B, GLY123A, GLY123B, GLY306A, GLY306B, GLY307A, GLY307B, GLY97A, GLY97B, HIS100A, HIS100B, HIS50A, HIS50B, LEU103A, LEU103B, LEU125A, LEU125B, LEU318A, LEU51A, LEU51B, LEU74B, LEU78A, LEU78B, LEU83A, LEU83B, LYS126A, LYS126B, LYS316A, LYS316B, LYS319A, LYS319B, LYS320A, LYS320B, LYS52A, LYS52B, LYS77A, LYS77B, MET108A, MET108B, PHE104A, PHE104B, PHE309A, PHE309B, PHE317A, PHE317B, PHE98A, PHE98B, PRO106A, PRO106B, PRO76A, PRO76B, PRO84A, PRO84B, PRO99A, PRO99B, SER107A, SER107B, SER308A, SER308B, SER49A, SER49B, THR53A, THR53B, TRP102A, TRP102B, TRP105A, TRP105B, TRP124A, TRP124B, TYR110A, TYR110B, VAL312A, VAL312B, VAL315A, VAL315B, VAL54A, VAL54B, VAL75A, VAL75B
• A-C: ARG118A, ARG118C, ARG147A, ARG147C, ARG159A, ARG159C, ARG240A, ARG240C, ASN234A, ASN234C, ASN93A, ASN93C, ASP116A, ASP116C, ASP128A, ASP128C, ASP131A, ASP131C, ASP138A, ASP138C, ASP241A, ASP241C, GLN120A, GLN120C, GLN140A, GLN140C, GLN67A, GLN67C, GLU134A, GLU134C, GLU231A, GLU231C, GLY119A, GLY119C, GLY121A, GLY121C, GLY123A, GLY123C, GLY127A, GLY127C, GLY135A, GLY135C, GLY143A, GLY143C, GLY148A, GLY148C, GLY94A, GLY94C, GLY95A, GLY95C, GLY97A, GLY97C, HIS227A, HIS227C, HIS239A, HIS239C, ILE149A, ILE149C, LEU125A, LEU125C, LEU150A, LEU150C, LEU236A, LEU236C, LYS126A, LYS126C, LYS237A, LYS237C, LYS242A, LYS242C, MET145A, MET145C, PHE144A, PHE144C, PHE235A, PHE235C, PHE98A, PHE98C, PRO130A, PRO130C, PRO133A, PRO133C, PRO136A, PRO136C, PRO139A, PRO139C, PRO142A, PRO142C, PRO228A, PRO228C, SER122A, SER122C, THR117A, THR117C, THR129A, THR129C, THR146A, THR146C, THR233A, THR233C, THR238A, THR238C, TRP124A, TRP124C, TYR132A, TYR132C, TYR141A, TYR141C, TYR156A, TYR156C, TYR92A, TYR92C, VAL137A, VAL137C
• A-D: ALA220D, ALA230D, ALA2A, ALA2D, ALA311A, ARG218D, ARG219D, ARG240D, ARG296A, ASN234D, ASN275A, ASN275D, ASN301A, ASN302A, ASP225A, ASP225D, ASP241D, ASP274A, ASP5D, CB4.4564427.11484, CB8.91234-42.89800, GLN222D, GLN310A, GLU243D, GLU244D, GLU304A, GLY271A, GLY305A, GLY306A, GLY307A, HIS0A, HIS0A5, HIS0D, HIS239D, HIS303A, ILE232D, ILE297A, LEU223D, LEU236D, LEU272A, LEU6D, LYS237D, LYS242D, MET1A, MET1D, MET273A, MET273D, PHE217D, PHE235D, PHE247D, PHE309A, PHE3A, PHE3D, PHE4A, PHE4D, PRO299A, PRO7A, SER308A, THR226D, THR233D, THR238D, TYR298A, TYR300A, VAL221D, VAL224D, VAL246D
• A-E: 0122CB7.1809, 3104CB4.5894, ALA220A, ALA230A, ALA2A, ALA2E, ALA311E, ARG218A, ARG219A, ARG240A, ARG296E, ASN234A, ASN275A, ASN275E, ASN301E, ASN302A, ASN302E, ASP225A, ASP225E, ASP241A, ASP274E, ASP5A, ASP5E, GLN222A, GLN310E, GLU243A, GLU244A, GLU304E, GLY271E, GLY305E, GLY306E, GLY307E, HIS0A, HIS0A5, HIS0E, HIS239A, HIS303E, ILE232A, ILE297E, LEU223A, LEU236A, LEU6A, LEU8E, LYS237A, LYS242A, MET1A, MET1E, MET273E, PHE217A, PHE235A, PHE247A, PHE309E, PHE3A, PHE3E, PHE4A, PHE4E, PRO278A, PRO299E, PRO7E, SER308E, THR226A, THR233A, THR238A, TYR298E, TYR300E, VAL221A, VAL224A, VAL246A
• B-C: ALA220C, ALA230C, ALA2B, ALA2C, ARG218C, ARG219C, ARG240C, ARG296B, ASN234C, ASN275B, ASN275C, ASN301B, ASN302B, ASN302C, ASP225B, ASP225C, ASP241C, ASP274B, ASP5B, ASP5C, GLN222C, GLN310B, GLU243C, GLU244C, GLU304B, GLY271B, GLY305B, GLY306B, GLY307B, HIS0B, HIS0C, HIS239C, HIS303B, ILE232C, ILE297B, LEU223B, LEU223C, LEU236C, LEU6C, LEU8B, LYS237C, LYS242C, MET1B, MET1C, MET273B, MET273C, PHE217C, PHE235C, PHE247C, PHE309B, PHE3B, PHE3C, PHE4B, PHE4C, PRO278C, PRO299B, PRO7B, SER308B, THR226C, THR233C, THR238C, TYR298B, TYR300B, VAL221C, VAL224C, VAL246C
• B-D: ARG118B, ARG118D, ARG147B, ARG147D, ARG159B, ARG159D, ARG240B, ARG240D, ASN234B, ASN234D, ASN93B, ASN93D, ASP116B, ASP116D, ASP128B, ASP128D, ASP131B, ASP131D, ASP138B, ASP138D, ASP241B, ASP241D, GLN120B, GLN120D, GLN140B, GLN140D, GLN67B, GLN67D, GLU134B, GLU134D, GLU231B, GLU231D, GLY119B, GLY119D, GLY121B, GLY121D, GLY123B, GLY123D, GLY127B, GLY127D, GLY135B, GLY135D, GLY143B, GLY143D, GLY148B, GLY148D, GLY94B, GLY94D, GLY95B, GLY95D, GLY97B, GLY97D, HIS227B, HIS227D, HIS239B, HIS239D, ILE149B, ILE149D, LEU125B, LEU125D, LEU150B, LEU150D, LEU236B, LEU236D, LYS126B, LYS126D, LYS237B, LYS237D, LYS242B, LYS242D, MET145B, MET145D, PHE144B, PHE144D, PHE235B, PHE235D, PHE98B, PHE98D, PRO130B, PRO130D, PRO133B, PRO133D, PRO136B, PRO136D, PRO139B, PRO139D, PRO142B, PRO142D, PRO228B, PRO228D, SER122B, SER122D, THR117B, THR117D, THR129B, THR129D, THR146B, THR146D, THR233B, THR233D, THR238B, THR238D, TRP124B, TRP124D, TYR132B, TYR132D, TYR141B, TYR141D, TYR156B, TYR156D, TYR92B, TYR92D, VAL137B, VAL137D
• B-F: ALA220B, ALA230B, ALA2B, ALA2F, ARG218B, ARG219B, ARG240B, ASN234B, ASN275B, ASN275F, ASN301F, ASN302B, ASN302F, ASP225B, ASP225F, ASP241B, ASP274F, ASP5B, ASP5F, GLN222B, GLN310F, GLU243B, GLU244B, GLU304F, GLY271F, GLY305F, GLY306F, GLY307F, HIS0B, HIS0F, HIS239B, HIS303F, ILE232B, ILE297F, LEU223B, LEU236B, LEU272F, LEU6B, LYS237B, LYS242B, MET1B, MET1F, MET273F, PHE217B, PHE235B, PHE247B, PHE309F, PHE3B, PHE3F, PHE4B, PHE4F, PRO278B, PRO299F, PRO7F, SER308F, THR226B, THR233B, THR238B, TYR298F, TYR300F, VAL221B, VAL224B, VAL246B
• C-E: ALA311C, ALA311E, ARG181C, ARG181E, ASN301C, ASN301E, ASP101C, ASP101E, GLN310C, GLN310E, GLU304C, GLU304E, GLU313C, GLU313E, GLU48C, GLU48E, GLU55C, GLU55E, GLU79C, GLU80C, GLU80E, GLY109C, GLY109E, GLY123C, GLY123E, GLY306C, GLY306E, GLY307C, GLY307E, GLY97C, GLY97E, HIS100C, HIS100E, HIS50C, HIS50E, LEU103C, LEU103E, LEU125C, LEU125E, LEU51C, LEU51E, LEU74C, LEU74E, LEU78C, LEU78E, LEU83C, LEU83E, LYS126C, LYS126E, LYS316C, LYS316E, LYS319C, LYS319E, LYS320C, LYS320E, LYS52C, LYS52E, LYS77C, LYS77E, MET108C, MET108E, PHE104C, PHE104E, PHE309C, PHE309E, PHE317C, PHE317E, PHE98C, PHE98E, PRO106C, PRO106E, PRO76C, PRO76E, PRO84C, PRO84E, PRO99C, PRO99E, SER107C, SER107E, SER308C, SER308E, SER49C, SER49E, THR53C, THR53E, TRP102C, TRP102E, TRP105C, TRP105E, TRP124C, TRP124E, TYR110C, TYR110E, VAL312C, VAL312E, VAL315C, VAL315E, VAL54C, VAL54E, VAL75C, VAL75E
• C-F: ALA220F, ALA230F, ALA2C, ALA2F, ALA311C, ARG218F, ARG219F, ARG240F, ARG296C, ASN234F, ASN275C, ASN275F, ASN301C, ASN302C, ASN302F, ASP225C, ASP225F, ASP241F, ASP274C, ASP5F, GLN222F, GLN310C, GLU243F, GLU244F, GLU304C, GLY271C, GLY305C, GLY306C, GLY307C, HIS0C, HIS0F, HIS239F, HIS303C, ILE232F, ILE297C, LEU223F, LEU236F, LEU272C, LEU6F, LEU8C, LYS237F, LYS242F, MET1C, MET1F, MET273C, MET273F, PHE217F, PHE235F, PHE247F, PHE309C, PHE3C, PHE3F, PHE4C, PHE4F, PRO299C, PRO7C, SER308C, THR226F, THR233F, THR238F, TYR298C, TYR300C, VAL221F, VAL224F, VAL246F
• D-E: ALA220E, ALA2D, ALA2E, ALA311D, ARG218E, ARG219E, ARG240E, ARG296D, ASN234E, ASN275D, ASN275E, ASN301D, ASN302D, ASN302E, ASP225D, ASP225E, ASP241E, ASP274D, ASP5D, ASP5E, GLN222E, GLN310D, GLU243E, GLU244E, GLU304D, GLY271D, GLY305D, GLY306D, GLY307D, HIS0D, HIS0E, HIS239E, HIS303D, ILE232E, ILE297D, LEU223E, LEU236E, LEU6E, LEU8D, LYS237E, LYS242E, MET1D, MET1E, MET273D, MET273E, PHE217E, PHE235E, PHE247E, PHE309D, PHE3D, PHE3E, PHE4D, PHE4E, PRO278E, PRO299D, PRO7D, SER308D, THR226E, THR233E, THR238E, TYR298D, TYR300D, VAL221E, VAL224E, VAL246E
• D-F: ALA311D, ALA311F, ARG181D, ARG181F, ASN301D, ASN301F, ASP101D, ASP101F, GLN310D, GLN310F, GLU304D, GLU304F, GLU313D, GLU313F, GLU323D, GLU323F, GLU48D, GLU55D, GLU55F, GLU79D, GLU79F, GLU80D, GLU80F, GLY109D, GLY109F, GLY123D, GLY123F, GLY306D, GLY306F, GLY307D, GLY307F, GLY97D, GLY97F, HIS100D, HIS100F, HIS50D, HIS50F, LEU103D, LEU103F, LEU125D, LEU125F, LEU318D, LEU51D, LEU51F, LEU74D, LEU74F, LEU78D, LEU78F, LEU83D, LEU83F, LYS126D, LYS126F, LYS316D, LYS316F, LYS319D, LYS319F, LYS320D, LYS320F, LYS52D, LYS52F, LYS77D, LYS77F, MET108D, MET108F, PHE104D, PHE104F, PHE309D, PHE309F, PHE317D, PHE317F, PHE98D, PHE98F, PRO106D, PRO106F, PRO76D, PRO76F, PRO84D, PRO84F, PRO99D, PRO99F, SER107D, SER107F, SER308D, SER308F, SER49D, SER49F, THR53D, THR53F, TRP102D, TRP102F, TRP105D, TRP105F, TRP124D, TRP124F, TYR110D, TYR110F, VAL312D, VAL312F, VAL315D, VAL315F, VAL54D, VAL54F, VAL75D, VAL75F
• E-F: ARG118E, ARG118F, ARG147E, ARG147F, ARG159E, ARG159F, ARG240E, ARG240F, ASN234E, ASN234F, ASN93E, ASN93F, ASP116E, ASP116F, ASP128E, ASP128F, ASP131E, ASP131F, ASP138E, ASP138F, ASP241E, ASP241F, GLN120E, GLN120F, GLN140E, GLN140F, GLN67E, GLN67F, GLU134E, GLU134F, GLU231E, GLU231F, GLY119E, GLY119F, GLY121E, GLY121F, GLY123E, GLY123F, GLY127E, GLY127F, GLY135E, GLY135F, GLY143E, GLY143F, GLY148E, GLY148F, GLY94E, GLY94F, GLY95E, GLY95F, GLY97E, GLY97F, HIS227E, HIS227F, HIS239E, HIS239F, ILE149F, LEU125E, LEU125F, LEU150E, LEU150F, LEU236E, LEU236F, LYS126E, LYS126F, LYS237E, LYS237F, LYS242E, LYS242F, MET145E, MET145F, PHE144E, PHE144F, PHE235E, PHE235F, PHE98E, PHE98F, PRO130E, PRO130F, PRO133E, PRO133F, PRO136E, PRO136F, PRO139E, PRO139F, PRO142E, PRO142F, PRO228E, PRO228F, SER122E, SER122F, THR117E, THR117F, THR129E, THR129F, THR146E, THR146F, THR233E, THR233F, THR238E, THR238F, TRP124E, TRP124F, TYR132E, TYR132F, TYR141E, TYR141F, TYR156E, TYR156F, TYR92E, TYR92F, VAL137E, VAL137F