2E4O

x-ray crystal structure of aristolochene synthase from aspergillus terreus and the evolution of templates for the cyclization of farnesyl diphosphate

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 33
  • Norm. En. per Res.: -4.638
• 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	0.0	-62.2118	-90.8436	-153.0554	33	4	0	3495	2	10	3
A-C	-33.8071	-99.0256	-91.2621	-224.0948	84	19	0	4849	8	52	53
A-D	-51.0361	-59.429	-183.779	-294.244	86	7	9	8488	6	37	36
B-C	-34.3007	-79.1692	-182.106	-295.5758	85	10	8	8572	10	36	36
B-D	-12.229	-32.5871	-86.3496	-131.1657	76	6	0	4439	7	41	42
C-D	-5.7834	-37.8308	-68.5143	-112.1286	34	2	0	2964	0	10	0

Interface residues

• A-B: ALA163A, ALA163B, ALA249A, ALA249B, ALA252A, ALA252B, ARG162A, ARG162B, ARG164A, ARG164B, ASP253A, ASP253B, GLN246A, GLN246B, GLN250A, GLN250B, GLU251A, GLU251B, GLY167A, GLY167B, ILE247A, ILE247B, LEU168A, LEU168B, LEU248A, LEU248B, MET166A, MET166B, PRO165A, PRO165B, TYR171B, VAL254A, VAL254B
• A-C: ALA103A, ALA156A, ALA209A, ALA209C, ARG113A, ARG113C, ARG155A, ARG155C, ARG160A, ARG160C, ARG162A, ARG162C, ARG164A, ARG164C, ARG177A, ARG177C, ARG203C, ARG205A, ARG205C, ARG273A, ARG273C, ARG280C, ASN210A, ASN210C, ASP115A, ASP159A, ASP159C, GLN157A, GLN202A, GLN202C, GLU106A, GLU106C, GLU148A, GLU148C, GLU173A, GLU173C, GLU176A, GLU176C, GLU200C, GLU206A, GLU206C, GLU284C, GLU99A, GLY167A, GLY167C, GLY169A, GLY169C, GLY170A, GLY170C, ILE109A, ILE109C, LEU152A, LEU152C, LEU168A, LEU168C, LEU172A, LEU172C, LEU201A, LEU201C, LYS107A, LYS213A, LYS213C, MET154A, MET166A, MET166C, PHE151A, PHE151C, PHE153A, PRO110A, PRO165A, PRO165C, PRO198A, PRO198C, SER102A, SER197C, SER199A, SER199C, THR158A, THR161A, TYR171A, TYR171C, TYR174A, TYR174C, VAL179A
• A-D: ALA209A, ALA209D, ALA249A, ALA249D, ALA252A, ALA252D, ALA258A, ALA258D, ALA259A, ALA259D, ARG261A, ARG261D, ARG268A, ARG268D, ARG273A, ARG273D, ARG280A, ASN210A, ASN210D, ASP253A, ASP253D, CYS267A, CYS267D, GLN250A, GLN250D, GLU173A, GLU173D, GLU176A, GLU176D, GLU206A, GLU206D, GLU251A, GLU251D, GLU257A, GLU257D, GLU269A, GLU269D, GLU271A, GLU271D, GLY167A, GLY167D, GLY169A, GLY169D, GLY170A, GLY170D, HIS274A, HIS274D, ILE247A, ILE247D, LEU168A, LEU168D, LEU172A, LEU172D, LEU248A, LEU248D, LEU263A, LEU263D, LEU272A, LEU272D, LEU276A, LEU276D, LEU277A, LEU277D, LYS213A, LYS213D, LYS260A, LYS260D, MET266A, MET266D, PHE264A, PHE264D, PRO17A, PRO17D, THR255A, THR255D, TRP270A, TRP270D, TYR171A, TYR171D, VAL217A, VAL254A, VAL254D, VAL262A, VAL262D, VAL265A, VAL265D
• B-C: ALA209B, ALA209C, ALA249B, ALA249C, ALA252B, ALA252C, ALA258B, ALA258C, ALA259B, ALA259C, ARG261B, ARG261C, ARG268B, ARG268C, ARG273B, ARG273C, ARG280B, ASN210B, ASN210C, ASP253B, ASP253C, CYS267B, CYS267C, GLN250B, GLN250C, GLU173B, GLU173C, GLU176B, GLU176C, GLU206B, GLU206C, GLU251B, GLU251C, GLU257B, GLU257C, GLU269B, GLU269C, GLU271C, GLY167B, GLY167C, GLY169B, GLY169C, GLY170B, GLY170C, HIS274C, ILE247B, ILE247C, LEU168B, LEU168C, LEU172B, LEU172C, LEU248B, LEU248C, LEU263B, LEU263C, LEU272B, LEU272C, LEU276B, LEU276C, LEU277B, LEU277C, LYS213B, LYS213C, LYS260B, LYS260C, MET266B, MET266C, PHE264B, PHE264C, PRO17B, PRO17C, THR255B, THR255C, TRP270B, TRP270C, TYR171B, TYR171C, VAL217B, VAL217C, VAL254B, VAL254C, VAL262B, VAL262C, VAL265B, VAL265C
• B-D: ALA103B, ALA156B, ALA209D, ARG113B, ARG113D, ARG155B, ARG155D, ARG160B, ARG162B, ARG162D, ARG164B, ARG164D, ARG177B, ARG177D, ARG203D, ARG205B, ARG205D, ARG273D, ARG280D, ASN210D, ASP159B, ASP159D, GLN157B, GLN202B, GLN202D, GLU106B, GLU106D, GLU148B, GLU148D, GLU173B, GLU173D, GLU176B, GLU176D, GLU200D, GLU206D, GLU284D, GLU99B, GLY167B, GLY167D, GLY169B, GLY169D, GLY170B, GLY170D, ILE109B, ILE109D, ILE207D, LEU152B, LEU168B, LEU168D, LEU172B, LEU172D, LEU201D, LEU277D, LEU286D, LYS213D, MET166B, MET166D, PHE151B, PHE151D, PHE98B, PRO110B, PRO165B, PRO165D, PRO198B, PRO198D, SER102B, SER197D, SER199B, SER199D, THR158B, TYR171B, TYR171D, TYR174B, TYR174D, VAL179B, VAL204D
• C-D: ALA163C, ALA163D, ALA249C, ALA249D, ALA252C, ALA252D, ARG162C, ARG162D, ARG164C, ARG164D, ASP253C, ASP253D, GLN246C, GLN246D, GLN250C, GLN250D, GLU251C, GLU251D, GLY167C, GLY167D, ILE247C, ILE247D, LEU168C, LEU168D, LEU248C, LEU248D, MET166C, MET166D, PRO165C, PRO165D, THR161C, TYR171C, TYR171D, VAL254D