3AH5

crystal structure of flavin dependent thymidylate synthase thyx from helicobacter pylori complexed with fad and dump

• Total interactions analyzed: 15
• Total true interactions: 9
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 165
  • Norm. En. per Res.: -4.0808
• 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	-23.9137	26.8551	-44.9275	-41.986	56	20	0	3224	6	11	36
A-C	-95.0143	-75.9422	-502.37	-673.3265	165	35	21	20993	4	50	57
A-D	-38.9898	-7.578	-378.448	-425.0158	122	24	3	14622	0	32	35
A-E	0.0	-3.7269	-3.1582	-6.8851	11	0	0	180	0	10	9
B-C	-41.8786	-9.0626	-374.94	-425.8812	122	27	3	14454	0	29	34
B-D	-70.0279	-77.1848	-521.934	-669.1468	165	29	21	20751	4	51	57
C-D	-17.5919	17.28	-52.7563	-53.0682	50	15	0	2858	5	10	29
D-E	0.0	10.0622	-40.2972	-30.235	40	0	0	1719	1	30	27
E-F	-41.2624	-8.3628	-379.384	-429.0092	122	35	3	14527	0	31	36

Interface residues

• A-B: ALA202A, ALA202B, ARG188A, ARG188B, ARG197A, ARG197B, ARG70A, ARG70B, ARG97A, ARG97B, ARG99A, ARG99B, ASN186A, ASN186B, ASN192A, ASN192B, ASN200A, ASN200B, CYS44A, CYS44B, GLN191A, GLN191B, GLU76A, GLU76B, HIS234A, HIS236A, HIS237A, HIS71A, HIS71B, HIS77A, HIS77B, HIS98A, HIS98B, ILE100A, ILE100B, ILE68A, ILE68B, LEU196A, LEU196B, LYS201A, LYS201B, PHE193A, PHE193B, PHE69A, PHE69B, SER199A, SER199B, SER72A, SER72B, SER73A, SER73B, THR195A, THR195B, THR74A, THR74B, TRP45A
• A-C: ALA101A, ALA101C, ALA146A, ALA146C, ALA151A, ALA151C, ALA169A, ALA169C, ALA172A, ALA172C, ALA182A, ALA182C, ALA202A, ALA202C, ALA91A, ALA91C, ARG109A, ARG109C, ARG156A, ARG156C, ARG197A, ARG197C, ARG89A, ARG89C, ARG97A, ARG97C, ARG99A, ARG99C, ASN141A, ASN141C, ASN145A, ASN145C, ASN154A, ASN154C, ASN163A, ASN163C, ASN166A, ASN166C, ASN200A, ASN200C, ASP140A, ASP140C, ASP167A, ASP167C, ASP208A, GLN207A, GLN207C, GLN93A, GLN93C, GLU142A, GLU142C, GLU153A, GLU153C, GLU161A, GLU161C, GLU175A, GLU175C, GLU205A, GLU205C, GLU94A, GLU94C, GLY86A, GLY86C, GLY90A, GLY90C, HIS162A, HIS162C, HIS98A, HIS98C, ILE100A, ILE100C, ILE157A, ILE157C, ILE164A, ILE164C, LEU103A, LEU103C, LEU112A, LEU112C, LEU136A, LEU136C, LEU150A, LEU150C, LEU152A, LEU152C, LEU155A, LEU155C, LEU158A, LEU158C, LEU159A, LEU159C, LEU168A, LEU168C, LEU181A, LEU181C, LEU196A, LEU203A, LEU203C, LEU87A, LEU87C, LEU92A, LEU92C, LEU95A, LEU95C, LYS106A, LYS106C, LYS143A, LYS143C, LYS165A, LYS165C, LYS170A, LYS170C, LYS201A, LYS201C, LYS204A, LYS204C, MET147A, MET147C, MET173A, MET173C, MET206A, MET206C, MET24C, PHE138A, PHE138C, PRO174A, PRO174C, SER102A, SER102C, SER104A, SER104C, SER107A, SER107C, SER108A, SER108C, SER148A, SER148C, SER176A, SER176C, SER199A, SER199C, SER88A, SER88C, SER96A, SER96C, THR179A, THR179C, TYR110A, TYR110C, TYR171A, TYR171C, TYR177A, TYR177C, TYR183A, TYR183C, VAL105A, VAL105C, VAL137A, VAL137C, VAL139A, VAL139C, VAL144A, VAL144C, VAL149A, VAL149C
• A-D: ALA101A, ALA101D, ALA182A, ALA182D, ALA187A, ALA187D, ALA37A, ALA37D, ALA40A, ALA40D, ARG109A, ARG109D, ARG113A, ARG188A, ARG188D, ARG42A, ARG42D, ARG70A, ARG70D, ARG99A, ARG99D, ASN186A, ASN186D, ASN81A, ASN81D, ASP35A, ASP35D, CYS28A, CYS28D, CYS44A, CYS44D, GLN39A, GLN39D, GLN46A, GLN46D, GLU114A, GLU114D, GLU49D, GLU76A, GLU76D, GLU83A, GLU83D, HIS180A, HIS180D, HIS30A, HIS30D, HIS71A, HIS71D, HIS77A, HIS77D, ILE100A, ILE100D, ILE185A, ILE185D, ILE36A, ILE36D, ILE41A, ILE41D, ILE84A, ILE84D, LEU103A, LEU103D, LEU112D, LEU181A, LEU181D, LEU75A, LEU75D, LEU78A, LEU78D, LYS106A, LYS106D, LYS29A, LYS29D, LYS85A, LYS85D, PHE48A, PHE48D, PHE82A, PHE82D, PRO33A, PRO33D, SER102A, SER102D, SER104A, SER104D, SER107A, SER107D, SER108A, SER108D, SER184A, SER184D, SER38A, SER38D, SER47A, SER47D, SER73A, SER73D, THR111A, THR111D, THR179A, THR179D, THR32A, THR32D, THR43A, THR43D, THR74A, THR74D, TRP45A, TRP45D, TYR110A, TYR110D, TYR183A, TYR183D, TYR31A, TYR31D, TYR50D, TYR79A, TYR79D, TYR80A, TYR80D, VAL105A, VAL105D
• A-E: ASP35A, ASP35E, ASP52E, ASP53E, GLY54E, GLY55E, HIS30A, ILE36A, PRO33A, THR32A, TYR31A
• B-C: ALA101B, ALA101C, ALA182B, ALA182C, ALA187B, ALA187C, ALA37B, ALA37C, ALA40B, ALA40C, ARG109B, ARG109C, ARG113C, ARG188B, ARG188C, ARG42B, ARG42C, ARG70B, ARG70C, ARG99B, ARG99C, ASN186B, ASN186C, ASN81B, ASN81C, ASP35B, ASP35C, CYS28B, CYS28C, CYS44B, CYS44C, GLN39B, GLN39C, GLN46B, GLN46C, GLU114B, GLU114C, GLU76B, GLU76C, GLU83B, GLU83C, HIS180B, HIS180C, HIS30B, HIS30C, HIS71B, HIS71C, HIS77B, HIS77C, ILE100B, ILE100C, ILE185B, ILE185C, ILE36B, ILE36C, ILE41B, ILE41C, ILE84B, ILE84C, LEU103B, LEU103C, LEU181B, LEU181C, LEU75B, LEU75C, LEU78B, LEU78C, LYS106B, LYS106C, LYS29B, LYS29C, LYS85B, LYS85C, PHE48B, PHE48C, PHE82B, PHE82C, PRO33B, PRO33C, SER102B, SER102C, SER104B, SER104C, SER107B, SER107C, SER108B, SER108C, SER184B, SER184C, SER38B, SER38C, SER47B, SER47C, SER73B, SER73C, THR111B, THR111C, THR179B, THR179C, THR32B, THR32C, THR43B, THR43C, THR74B, THR74C, TRP45B, TRP45C, TYR110B, TYR110C, TYR183B, TYR183C, TYR31B, TYR31C, TYR50B, TYR79B, TYR79C, TYR80B, TYR80C, VAL105B, VAL105C, VAL65B, VAL65C
• B-D: ALA101B, ALA101D, ALA146B, ALA146D, ALA151B, ALA151D, ALA169B, ALA169D, ALA172B, ALA172D, ALA182B, ALA182D, ALA202B, ALA202D, ALA91B, ALA91D, ARG109B, ARG109D, ARG156B, ARG156D, ARG197B, ARG197D, ARG89B, ARG89D, ARG97B, ARG97D, ARG99B, ARG99D, ASN141B, ASN141D, ASN145B, ASN145D, ASN154B, ASN154D, ASN163B, ASN163D, ASN166B, ASN166D, ASN200B, ASN200D, ASP140B, ASP140D, ASP167B, ASP167D, GLN207B, GLN207D, GLN93B, GLN93D, GLU142B, GLU142D, GLU153B, GLU153D, GLU161B, GLU161D, GLU175B, GLU175D, GLU205B, GLU205D, GLU94B, GLU94D, GLY86B, GLY90B, GLY90D, HIS162B, HIS162D, HIS98B, HIS98D, ILE100B, ILE100D, ILE157B, ILE157D, ILE164B, ILE164D, LEU103B, LEU103D, LEU112B, LEU136B, LEU136D, LEU150B, LEU150D, LEU152B, LEU152D, LEU155B, LEU155D, LEU158B, LEU158D, LEU159B, LEU159D, LEU168B, LEU168D, LEU181B, LEU181D, LEU196D, LEU203B, LEU203D, LEU87B, LEU87D, LEU92B, LEU92D, LEU95B, LEU95D, LYS106B, LYS106D, LYS143B, LYS143D, LYS165B, LYS165D, LYS170B, LYS170D, LYS201B, LYS201D, LYS204B, LYS204D, MET147B, MET147D, MET173B, MET173D, MET206B, MET206D, MET24B, PHE138B, PHE138D, PRO174B, PRO174D, SER102B, SER102D, SER104B, SER104D, SER107B, SER107D, SER108B, SER108D, SER148B, SER148D, SER176B, SER176D, SER184D, SER199B, SER199D, SER88B, SER88D, SER96B, SER96D, THR179B, THR179D, TYR110B, TYR110D, TYR171B, TYR171D, TYR177B, TYR177D, TYR183B, TYR183D, TYR79B, TYR79D, VAL105B, VAL105D, VAL137B, VAL137D, VAL139B, VAL139D, VAL144B, VAL144D, VAL149B, VAL149D
• C-D: ALA202C, ALA202D, ARG188C, ARG188D, ARG197C, ARG197D, ARG70C, ARG70D, ARG97C, ARG97D, ARG99C, ARG99D, ASN186C, ASN186D, ASN192C, ASN192D, CYS44C, CYS44D, GLN191C, GLN191D, GLU76C, GLU76D, HIS71C, HIS71D, HIS77C, HIS77D, HIS98C, HIS98D, ILE100C, ILE100D, ILE68C, ILE68D, LEU196C, LEU196D, LYS201C, LYS201D, PHE193C, PHE193D, PHE69C, PHE69D, SER199C, SER199D, SER72C, SER72D, SER73C, SER73D, THR195C, THR195D, THR74C, THR74D
• D-E: ALA216D, ASP35D, ASP52D, ASP52E, ASP53D, ASP53E, ASP58E, CYS28D, CYS56E, GLN222E, GLN39D, GLU220D, GLU220E, GLU226E, GLU60E, GLY219D, GLY219E, GLY54D, GLY54E, GLY55D, GLY55E, HIS221D, HIS221E, HIS30D, LEU217D, LEU217E, LEU34D, LYS29D, LYS57E, LYS59D, LYS59E, PRO218D, PRO218E, PRO33D, SER51D, SER51E, THR32D, TYR223E, TYR31D, TYR50E
• E-F: ALA101E, ALA101F, ALA182E, ALA182F, ALA187E, ALA187F, ALA37E, ALA37F, ALA40E, ALA40F, ARG109E, ARG109F, ARG188E, ARG188F, ARG42E, ARG42F, ARG70E, ARG70F, ARG99E, ARG99F, ASN186E, ASN186F, ASN81E, ASN81F, ASP35E, ASP35F, CYS28E, CYS28F, CYS44E, CYS44F, GLN39E, GLN39F, GLN46E, GLN46F, GLU114E, GLU114F, GLU76E, GLU76F, GLU83E, GLU83F, HIS180E, HIS180F, HIS30E, HIS30F, HIS71E, HIS71F, HIS77E, HIS77F, ILE100E, ILE100F, ILE185E, ILE185F, ILE27E, ILE27F, ILE36E, ILE36F, ILE41E, ILE41F, ILE84E, ILE84F, LEU103E, LEU103F, LEU181E, LEU181F, LEU75E, LEU75F, LEU78E, LEU78F, LYS106E, LYS106F, LYS29E, LYS29F, LYS85E, LYS85F, PHE48E, PHE48F, PHE82E, PHE82F, PRO33E, PRO33F, SER102E, SER102F, SER104E, SER104F, SER107E, SER107F, SER108E, SER108F, SER184E, SER184F, SER38E, SER47E, SER47F, SER72F, SER73E, SER73F, THR111E, THR111F, THR179E, THR179F, THR32E, THR32F, THR43E, THR43F, THR74E, THR74F, TRP45E, TRP45F, TYR110E, TYR110F, TYR183E, TYR183F, TYR31E, TYR31F, TYR79E, TYR79F, TYR80E, TYR80F, VAL105E, VAL105F, VAL65E, VAL65F