3G4A

crystal structure of flavine dependant thymidylate synthase s88a mutant from thermotoga maritima at 1.95 angstrom resolution

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 191
  • Norm. En. per Res.: -3.8621
• 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	-27.209	-42.4939	-389.2	-458.9028	133	20	11	13944	2	40	37
A-C	-14.8543	5.5297	-24.596	-33.9207	43	1	0	1373	8	22	28
A-D	-80.9711	-85.6238	-571.067	-737.6619	191	30	27	25848	10	44	58
B-C	-85.4655	-63.5659	-572.175	-721.2064	190	32	26	26063	7	48	62
B-D	-15.4162	5.2377	-22.9965	-33.175	41	1	0	1236	8	22	27
C-D	-11.1388	-8.5632	-318.716	-338.4181	115	19	10	11815	0	26	31

Interface residues

• A-B: ALA164B, ALA23A, ALA23B, ALA26A, ALA26B, ALA27A, ALA27B, ALA82A, ALA82B, ALA88A, ALA88B, ARG143A, ARG143B, ARG157A, ARG157B, ARG165A, ARG165B, ARG25A, ARG25B, ARG28A, ARG28B, ARG80A, ARG80B, ARG90A, ARG90B, ASN163A, ASN163B, ASN19A, ASN19B, ASN85A, ASN85B, ASP15A, ASP15B, ASP32A, ASP32B, GLU12A, GLU54A, GLU54B, GLU58A, GLU58B, GLU86A, GLU86B, GLU97A, GLY18A, GLY18B, GLY34A, GLY34B, GLY89A, GLY89B, HIS-1A, HIS53A, HIS53B, HIS59A, HIS59B, HIS65A, HIS65B, ILE60A, ILE60B, ILE81A, ILE81B, LEU13A, LEU13B, LEU35A, LEU35B, LEU48A, LEU48B, LEU87A, LEU87B, LEU94A, LEU94B, LYS2A, LYS93A, LYS93B, MET17A, MET17B, MET33A, MET33B, PHE10A, PHE158A, PHE158B, PHE159A, PHE159B, PHE31A, PHE31B, PHE57A, PHE57B, PHE62A, PHE62B, PHE64A, PHE64B, PHE77A, PHE77B, PRO56A, PRO56B, SER22A, SER22B, SER30A, SER30B, SER83A, SER83B, SER92A, SER92B, SER95A, SER95B, THR156A, THR156B, THR161A, THR161B, THR55A, THR55B, THR63A, THR63B, TRP160A, TRP160B, TYR47A, TYR84A, TYR84B, TYR91A, TYR91B, VAL14A, VAL14B, VAL162A, VAL162B, VAL16A, VAL16B, VAL24A, VAL24B, VAL29A, VAL29B, VAL61A, VAL61B, VAL66A, VAL66B
• A-C: ALA209C, ARG165A, ARG165C, ARG174A, ARG174C, ARG78A, ARG78C, ARG80A, ARG80C, ASN163A, ASN163C, ASN169A, ASN169C, ASN172A, ASP176A, GLU54A, GLU54C, GLU58A, GLU58C, GLY52A, GLY52C, HIS178A, HIS178C, HIS51A, HIS51C, HIS53A, HIS53C, HIS59A, HIS59C, HIS79A, ILE81A, ILE81C, LEU173A, LEU173C, LYS211A, LYS211C, PRO56A, PRO56C, SER30A, THR55A, THR55C, TYR47A, TYR47C
• A-D: ALA129A, ALA129D, ALA146A, ALA146D, ALA179A, ALA179D, ALA68A, ALA73A, ALA73D, ALA82A, ALA82D, ALA88A, ALA88D, ARG105A, ARG105D, ARG117A, ARG117D, ARG131A, ARG131D, ARG143A, ARG143D, ARG147A, ARG147D, ARG157A, ARG157D, ARG174A, ARG174D, ARG74A, ARG74D, ARG78A, ARG78D, ARG80A, ARG80D, ARG90A, ARG90D, ASN153A, ASN153D, ASN85A, ASN85D, ASP127A, ASP127D, ASP176A, ASP176D, GLN180A, GLN180D, GLN184A, GLN184D, GLN75A, GLN75D, GLU107A, GLU107D, GLU120A, GLU120D, GLU124A, GLU124D, GLU135A, GLU135D, GLU138A, GLU138D, GLU144A, GLU144D, GLU182A, GLU182D, GLU86A, GLU86D, GLY108A, GLY108D, GLY140A, GLY140D, GLY89A, GLY89D, HIS178A, HIS178D, HIS79A, HIS79D, ILE100A, ILE100D, ILE113A, ILE113D, ILE122A, ILE122D, ILE125A, ILE125D, ILE137A, ILE137D, ILE148A, ILE148D, ILE183A, ILE183D, ILE70A, ILE70D, ILE81A, ILE81D, LEU106A, LEU106D, LEU136A, LEU136D, LEU150A, LEU150D, LEU152A, LEU152D, LEU154A, LEU154D, LEU173A, LEU173D, LEU6A, LEU6D, LEU87A, LEU87D, LEU94A, LEU94D, LYS110A, LYS110D, LYS121A, LYS121D, LYS128A, LYS128D, PHE158A, PHE158D, PHE159A, PHE159D, PHE71A, PHE71D, PHE77A, PHE77D, PHE98A, PHE98D, PRO101A, PRO101D, PRO114A, PRO114D, PRO115A, PRO115D, PRO142A, PRO142D, PRO151A, PRO151D, PRO69A, PRO69D, SER102A, SER102D, SER123A, SER123D, SER139A, SER139D, SER177A, SER177D, SER83A, SER83D, THR111A, THR111D, THR112A, THR112D, THR119A, THR119D, THR132A, THR132D, THR156A, THR156D, THR161A, THR161D, TRP160A, TRP160D, TRP181A, TRP181D, TYR109A, TYR109D, TYR130A, TYR130D, TYR133A, TYR133D, TYR155A, TYR155D, TYR84A, TYR84D, TYR91A, TYR91D, TYR99A, TYR99D, VAL118A, VAL118D, VAL126A, VAL126D, VAL141A, VAL141D, VAL145A, VAL145D, VAL149A, VAL149D, VAL72A, VAL72D
• B-C: ALA129B, ALA129C, ALA146B, ALA146C, ALA179B, ALA179C, ALA73B, ALA73C, ALA82B, ALA82C, ALA88B, ALA88C, ARG105B, ARG105C, ARG117B, ARG117C, ARG131B, ARG131C, ARG143B, ARG143C, ARG147B, ARG147C, ARG157B, ARG157C, ARG174B, ARG174C, ARG74B, ARG74C, ARG78B, ARG78C, ARG80B, ARG80C, ARG90B, ARG90C, ASN153B, ASN153C, ASN85B, ASN85C, ASP127B, ASP127C, ASP176B, ASP176C, GLN180B, GLN180C, GLN184B, GLN184C, GLN75B, GLN75C, GLU107B, GLU120B, GLU120C, GLU124B, GLU124C, GLU135B, GLU135C, GLU138B, GLU138C, GLU144B, GLU144C, GLU182B, GLU182C, GLU86B, GLU86C, GLY108B, GLY108C, GLY140B, GLY140C, GLY89B, GLY89C, HIS178B, HIS178C, HIS79B, HIS79C, ILE100B, ILE100C, ILE113B, ILE113C, ILE122B, ILE122C, ILE125B, ILE125C, ILE137B, ILE137C, ILE148B, ILE148C, ILE183B, ILE183C, ILE70B, ILE70C, ILE81B, ILE81C, LEU106B, LEU106C, LEU134B, LEU136B, LEU136C, LEU150B, LEU150C, LEU152B, LEU152C, LEU154B, LEU154C, LEU173B, LEU173C, LEU6B, LEU6C, LEU87B, LEU87C, LEU94B, LEU94C, LYS110B, LYS110C, LYS121B, LYS121C, LYS128B, LYS128C, PHE158B, PHE158C, PHE159B, PHE159C, PHE71B, PHE71C, PHE77B, PHE77C, PHE98B, PHE98C, PRO101B, PRO101C, PRO114B, PRO114C, PRO115B, PRO115C, PRO142B, PRO142C, PRO151B, PRO151C, PRO69B, PRO69C, SER102B, SER102C, SER123B, SER123C, SER139B, SER139C, SER177B, SER177C, SER83B, SER83C, THR111B, THR111C, THR112B, THR112C, THR119B, THR119C, THR132B, THR132C, THR156B, THR156C, THR161B, THR161C, TRP160B, TRP160C, TRP181B, TRP181C, TYR109B, TYR109C, TYR130B, TYR130C, TYR133B, TYR133C, TYR155B, TYR155C, TYR84B, TYR84C, TYR91B, TYR91C, TYR99B, TYR99C, VAL118B, VAL118C, VAL126B, VAL126C, VAL141B, VAL141C, VAL145B, VAL145C, VAL149B, VAL149C, VAL72B, VAL72C
• B-D: ARG165B, ARG165D, ARG174B, ARG174D, ARG78B, ARG78D, ARG80B, ARG80D, ASN163B, ASN163D, ASN169B, ASN169D, GLU54B, GLU54D, GLU58B, GLU58D, GLY52B, GLY52D, HIS178B, HIS178D, HIS51B, HIS51D, HIS53B, HIS53D, HIS59B, HIS59D, HIS79D, ILE81B, ILE81D, LEU173B, LEU173D, LYS211B, LYS211D, PRO56B, PRO56D, SER30B, THR55B, THR55D, TYR47B, TYR47D, VAL29B
• C-D: ALA164C, ALA164D, ALA23C, ALA23D, ALA26C, ALA26D, ALA27C, ALA27D, ALA82C, ALA82D, ALA88C, ALA88D, ARG157C, ARG157D, ARG165C, ARG165D, ARG25C, ARG25D, ARG28C, ARG28D, ARG80D, ASN163C, ASN163D, ASN19C, ASN19D, ASN85C, ASN85D, ASP15C, ASP15D, GLU12C, GLU12D, GLU54C, GLU54D, GLU58C, GLU58D, GLU86C, GLU86D, GLY18C, GLY18D, HIS53C, HIS53D, HIS59C, HIS59D, HIS65C, HIS65D, ILE60C, ILE60D, ILE81C, ILE81D, LEU13C, LEU13D, LEU21C, LEU21D, LEU48C, LEU48D, LEU87C, LEU87D, LYS2C, LYS67C, LYS67D, MET17C, MET17D, PHE10C, PHE10D, PHE158C, PHE158D, PHE159C, PHE159D, PHE31C, PHE31D, PHE57C, PHE57D, PHE62C, PHE62D, PHE64C, PHE64D, PRO56C, PRO56D, SER166C, SER166D, SER22C, SER22D, SER30C, SER30D, SER83C, SER83D, THR156C, THR156D, THR161C, THR161D, THR55C, THR55D, THR63C, THR63D, TRP160C, TRP160D, TYR47C, TYR84C, TYR84D, TYR91C, TYR91D, VAL14C, VAL14D, VAL162C, VAL162D, VAL16C, VAL16D, VAL24C, VAL24D, VAL29C, VAL29D, VAL61C, VAL61D, VAL66C, VAL66D