3LIM

crystal structure of the pore forming toxin frac from sea anemone actinia fragacea

• Total interactions analyzed: 15
• Total true interactions: 9
• Strongest Interaction:
  • Chains: D-E
  • Int. Res.: 68
  • Norm. En. per Res.: -2.5873
• 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	-28.3811	12.2942	-171.199	-187.2859	73	9	5	7109	0	18	21
A-E	0.0	0.0	-2.2767	-2.2767	3	0	0	90	0	0	0
A-F	0.0	0.0	-26.9452	-26.9452	20	7	3	1242	0	1	0
B-C	-24.1918	12.665	-161.809	-173.3357	69	8	5	6654	0	18	19
B-D	0.0	0.0	-2.4461	-2.4461	3	0	0	92	0	0	0
B-E	0.0	0.0	-29.4177	-29.4177	20	3	3	1158	0	1	0
C-D	0.0	0.0	-30.0304	-30.0304	20	6	3	1234	0	2	0
D-E	-27.4106	10.9272	-159.452	-175.9354	68	4	5	6588	0	18	20
E-F	-27.7847	17.0229	-161.44	-172.2018	69	8	5	6627	0	18	20

Interface residues

• A-B: ALA128B, ALA170A, ALA25B, ALA2B, ALA47B, ALA5B, ALA7B, ALA91B, ARG127B, ARG144A, ARG161A, ARG31A, ARG79B, ASN147A, ASN165A, ASN49B, ASN74B, ASN78B, ASP146A, ASP17A, ASP3B, ASP58B, GLN76B, GLU173A, GLU24A, GLY148A, GLY15A, GLY162A, GLY168A, GLY55B, GLY6B, HIS150A, HIS169A, HIS175A, HIS63B, ILE171A, ILE174A, ILE59B, ILE90B, LEU14A, LEU172A, LEU19A, LEU23A, LEU26B, LEU61B, LEU72B, LYS159A, LYS20A, LYS64B, MET164A, MET48B, PHE143A, PHE163A, PHE16A, PHE52B, PRO62B, SER151A, SER166A, SER167A, SER57B, THR21A, THR46B, THR50B, THR56B, TRP117A, TRP149A, TYR51B, TYR73B, TYR92B, VAL18A, VAL22B, VAL4B, VAL60B
• A-E: ASN111A, ASN111E, TYR110E
• A-F: ALA83A, ALA83F, ARG31A, ARG31F, ASP109A, ASP109F, GLY80A, GLY80F, LYS30A, LYS30F, LYS77A, LYS77F, PRO81A, PRO81F, THR84A, THR84F, TYR108A, TYR108F, VAL82A, VAL82F
• B-C: ALA128C, ALA170B, ALA25C, ALA2C, ALA47C, ALA5C, ALA7C, ALA91C, ARG127C, ARG144B, ARG161B, ARG79C, ASN147B, ASN165B, ASN49C, ASN74C, ASN78C, ASP146B, ASP17B, ASP3C, ASP58C, GLN76C, GLU173B, GLU24B, GLY148B, GLY15B, GLY162B, GLY168B, GLY55C, GLY6C, HIS150B, HIS169B, HIS175B, HIS63C, ILE171B, ILE59C, ILE90C, LEU14B, LEU172B, LEU19B, LEU23B, LEU26C, LEU61C, LYS20B, LYS64C, MET164B, MET48C, PHE143B, PHE163B, PHE16B, PHE52C, PRO62C, SER151B, SER166B, SER167B, SER57C, THR21B, THR46C, THR50C, THR56C, TRP117B, TRP149B, TYR51C, TYR73C, TYR92C, VAL18B, VAL4C, VAL60C, VAL8C
• B-D: ASN111B, ASN111D, TYR110D
• B-E: ALA83B, ALA83E, ARG31B, ARG31E, ASP109B, ASP109E, GLY80B, GLY80E, LYS30B, LYS30E, LYS77B, LYS77E, PRO81B, PRO81E, THR84B, THR84E, TYR108B, TYR108E, VAL82B, VAL82E
• C-D: ALA83C, ALA83D, ARG31C, ARG31D, ASP109C, ASP109D, GLY80C, GLY80D, LYS30C, LYS30D, LYS77C, LYS77D, PRO81C, PRO81D, THR84C, THR84D, TYR108C, TYR108D, VAL82C, VAL82D
• D-E: ALA128E, ALA170D, ALA25E, ALA2E, ALA47E, ALA5E, ALA7E, ALA91E, ARG127E, ARG161D, ARG31D, ARG79E, ASN147D, ASN165D, ASN49E, ASN74E, ASN78E, ASP146D, ASP17D, ASP3E, ASP58E, GLN76E, GLU173D, GLU24D, GLY148D, GLY15D, GLY162D, GLY168D, GLY55E, GLY6E, HIS150D, HIS169D, HIS175D, HIS63E, ILE171D, ILE59E, ILE90E, LEU14D, LEU172D, LEU19D, LEU23D, LEU26E, LEU61E, LYS20D, LYS64E, MET164D, MET48E, PHE143D, PHE163D, PHE16D, PHE52E, PRO62E, SER151D, SER166D, SER167D, SER57E, THR21D, THR46E, THR50E, THR56E, TRP117D, TRP149D, TYR51E, TYR73E, TYR92E, VAL18D, VAL4E, VAL60E
• E-F: ALA128F, ALA170E, ALA25F, ALA2F, ALA47F, ALA5F, ALA7F, ALA91F, ARG127F, ARG144E, ARG161E, ARG31E, ARG79F, ASN147E, ASN165E, ASN49F, ASN74F, ASN78F, ASP146E, ASP17E, ASP3F, ASP58F, GLN76F, GLU173E, GLU24E, GLY148E, GLY15E, GLY162E, GLY168E, GLY55F, GLY6F, HIS150E, HIS169E, HIS175E, HIS63F, ILE171E, ILE59F, ILE90F, LEU14E, LEU172E, LEU19E, LEU23E, LEU26F, LEU61F, LYS20E, LYS64F, MET164E, MET48F, PHE143E, PHE163E, PHE16E, PHE52F, PRO62F, SER151E, SER166E, SER167E, SER57F, THR21E, THR46F, THR50F, THR56F, TRP117E, TRP149E, TYR51F, TYR73F, TYR92F, VAL18E, VAL4F, VAL60F