1PWV

crystal structure of anthrax lethal factor wild-type protein complexed with an optimised peptide substrate.

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 85
  • Norm. En. per Res.: -2.9878
• Hub Node: A(2)

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	-3.2533	45.2619	-235.176	-193.1674	157	16	4	10611	3	82	69
A-C	-21.7503	36.0451	-252.881	-238.5862	87	24	7	9107	0	6	6
B-D	-13.3193	9.1716	-249.813	-253.9607	85	16	8	8849	1	6	7

Interface residues

• A-B: ALA493A, ALA493B, ALA76A, ALA76B, ARG157A, ARG157B, ARG263A, ARG263B, ARG267A, ARG267B, ARG290A, ARG346A, ARG491A, ARG491B, ARG498A, ARG498B, ASN164A, ASN164B, ASN209A, ASN209B, ASN211A, ASN460A, ASN460B, ASN489A, ASN496A, ASN496B, ASN516A, ASN516B, ASP158A, ASP158B, ASP261A, ASP261B, ASP459B, ASP487A, ASP487B, ASP495A, ASP495B, GLN208A, GLN208B, GLN262A, GLN262B, GLN276A, GLN276B, GLN279A, GLN279B, GLN297B, GLN537A, GLN537B, GLU123A, GLU123B, GLU126A, GLU126B, GLU204A, GLU204B, GLU207A, GLU207B, GLU258A, GLU258B, GLU269A, GLU269B, GLU272A, GLU272B, GLU301A, GLU301B, GLU490A, GLU497A, GLU497B, GLU515A, GLU515B, GLU539A, GLU539B, GLY124A, GLY124B, GLY517A, GLY517B, GLY78A, GLY78B, GLY79A, GLY79B, ILE159A, ILE159B, ILE163A, ILE163B, ILE298A, ILE298B, ILE300A, ILE77A, ILE77B, LEU206B, LEU259A, LEU259B, LEU265A, LEU265B, LEU285A, LEU431B, LEU494A, LEU494B, LEU514A, LYS101A, LYS101B, LYS122A, LYS162A, LYS162B, LYS260A, LYS260B, LYS270A, LYS270B, LYS273A, LYS273B, LYS275A, LYS275B, LYS294A, LYS294B, LYS354B, LYS462B, LYS500B, LYS518A, LYS518B, LYS536A, LYS536B, LYS540A, LYS540B, LYS754B, LYS757A, LYS75A, LYS75B, MET264A, MET264B, MET73A, MET73B, PRO127A, PRO127B, PRO299A, PRO492A, PRO492B, SER161A, SER161B, SER210A, SER210B, SER266A, SER266B, SER538A, SER538B, THR458A, THR458B, THR461A, THR461B, TRP271A, TRP271B, TYR125A, TYR125B, TYR268A, TYR268B, TYR542A, TYR542B, TYR74A, TYR74B
• A-C: ALA448A, ALA452A, ALA691A, ALA734A, ALA738A, ARG678A, ARG742A, ASN442A, ASN444A, ASN445A, ASN496A, ASN679A, ASN710A, ASN732A, ASP328A, ASP693A, ASP694A, ASP706A, GLN642A, GLN646A, GLN652A, GLU14C, GLU333A, GLU641A, GLU651A, GLU662A, GLU676A, GLU682A, GLU687A, GLU735A, GLU739A, GLY657A, GLY674A, GLY683A, GLY689A, GLY729A, HIS645A, HIS654A, HIS669A, HIS686A, HIS690A, ILE666A, ILE685A, LEU330A, LEU636A, LEU658A, LEU667A, LEU668A, LEU677A, LEU707A, LEU743A, LYS335A, LYS377A, LYS380A, LYS656A, LYS673A, MET13C, PHE329A, PHE684A, PRO10C, PRO12C, PRO15C, PRO637A, PRO661A, PRO671A, SER331A, SER655A, SER663A, SER665A, SER672A, SER705A, THR16C, THR332A, THR449A, THR635A, THR709A, THR726A, THR731A, TYR11C, TYR643A, TYR659A, TYR728A, TYR9C, VAL653A, VAL660A, VAL675A, VAL8C
• B-D: ALA448B, ALA452B, ALA691B, ALA734B, ALA738B, ARG742B, ASN442B, ASN444B, ASN445B, ASN496B, ASN732B, ASP328B, ASP693B, ASP694B, ASP706B, GLN642B, GLN646B, GLN652B, GLU14D, GLU333B, GLU334B, GLU641B, GLU651B, GLU662B, GLU676B, GLU682B, GLU687B, GLU735B, GLU739B, GLY657B, GLY674B, GLY683B, GLY689B, GLY729B, HIS645B, HIS654B, HIS669B, HIS686B, HIS690B, ILE666B, ILE685B, LEU330B, LEU636B, LEU658B, LEU667B, LEU668B, LEU677B, LEU707B, LEU743B, LYS377B, LYS380B, LYS656B, LYS673B, MET13D, PHE329B, PHE684B, PRO10D, PRO12D, PRO15D, PRO637B, PRO661B, PRO671B, SER331B, SER655B, SER663B, SER672B, SER705B, SER727B, THR16D, THR332B, THR449B, THR635B, THR709B, THR726B, THR731B, TYR11D, TYR643B, TYR659B, TYR695B, TYR728B, TYR9D, VAL653B, VAL660B, VAL675B, VAL8D