3D6F

crystal structure of human caspase-1 with a naturally-occurring arg240->gln substitution in complex with 3-[2-(2- benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo- pentanoic acid (z-vad-fmk)

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 19
  • Norm. En. per Res.: -6.146
• 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	-233.9156	-34.2243	-826.637	-1094.7769	190	37	18	30108	5	49	47
A-C	-29.4184	-29.9256	-34.5153	-93.8594	27	5	0	1032	2	6	6
B-C	-38.531	-25.6367	-52.6054	-116.7731	19	5	1	1848	1	4	1

Interface residues

• A-B: ALA141A, ALA150A, ALA182A, ALA260A, ALA284A, ALA321B, ALA329B, ALA361B, ALA384B, ARG143A, ARG161A, ARG163A, ARG178A, ARG179A, ARG286A, ARG341B, ARG383B, ARG391B, ARG396B, ASN132A, ASN170A, ASN195A, ASN259A, ASN263A, ASN266A, ASN269A, ASN337B, ASP157A, ASP185A, ASP228A, ASP275A, ASP288A, ASP326B, ASP336B, ASP365B, ASP381B, CYS136A, CYS169A, CYS270A, CYS285A, CYS331B, CYS362B, CYS364B, CYS397B, GLN142A, GLN147A, GLN240A, GLN257A, GLN283A, GLN358B, GLN379B, GLN385B, GLU130A, GLU139A, GLU140A, GLU151A, GLU171A, GLU183A, GLU241A, GLU324B, GLU355B, GLU359B, GLU367B, GLU368B, GLU390B, GLY131A, GLY181A, GLY188A, GLY197A, GLY238A, GLY242A, GLY287A, GLY291A, GLY346B, GLY351B, GLY382B, GLY403B, HIS237A, HIS322B, HIS342B, HIS356B, HIS404B, ILE144A, ILE152A, ILE155A, ILE167A, ILE186A, ILE239A, ILE243A, ILE261A, ILE280A, ILE281A, ILE282A, ILE323B, ILE328B, ILE350B, ILE354B, ILE369B, LEU135A, LEU138A, LEU192A, LEU193A, LEU196A, LEU232A, LEU258A, LEU265A, LEU273A, LEU353B, LEU394B, LEU400B, LYS134A, LYS148A, LYS158A, LYS268A, LYS274A, LYS276A, LYS278A, LYS319B, LYS320B, LYS325B, MET156A, MET189A, MET191A, MET235A, MET264A, MET345B, MET357B, MET386B, PHE173A, PHE231A, PHE234A, PHE262A, PHE295A, PHE327B, PHE330B, PHE349B, PHE370B, PHE377B, PHE398B, PHE401B, PRO154A, PRO177A, PRO271A, PRO277A, PRO290A, PRO335B, PRO343B, PRO380B, PRO387B, PRO402B, SER129A, SER137A, SER149A, SER159A, SER229A, SER236A, SER289A, SER332B, SER333B, SER339B, SER347B, SER363B, THR180A, THR187A, THR190A, THR230A, THR267A, THR334B, THR344B, THR388B, THR389B, THR393B, THR395B, TRP145A, TRP294A, TRP340B, TYR153A, TYR198A, TYR360B, TYR399B, VAL133A, VAL184A, VAL233A, VAL279A, VAL292A, VAL293A, VAL338B, VAL348B, VAL366B, VAL392B
• A-C: ALA182A, ALA284A, ALA3C, ARG178A, ARG179A, ARG286A, ASN170A, ASP185A, ASP288A, ASP4C, CYS244A, CYS285A, GLN283A, GLY238A, GLY287A, HIS237A, ILE176A, ILE239A, ILE243A, MET235A, PHE173A, PRO177A, PRO290A, SER236A, SER289A, THR180A, VAL2C
• B-C: ALA3C, ARG341B, ARG383B, ASN337B, ASP4C, GLN385B, GLY346B, HIS342B, ILE350B, PRO343B, SER332B, SER333B, SER339B, SER347B, THR344B, TRP340B, VAL2C, VAL338B, VAL348B