2C2K

crystal structures of caspase-3 in complex with aza-peptide michael acceptor inhibitors.

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 27
  • Norm. En. per Res.: -5.6545
• 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	-183.7094	-16.9935	-725.948	-926.6509	166	40	14	25110	1	43	37
A-C	0.0	-7.2453	-11.1183	-18.3636	20	0	0	502	0	5	4
B-C	-34.0922	-37.09	-81.4891	-152.6712	27	4	1	2631	2	9	7

Interface residues

• A-B: ALA162A, ALA191B, ALA196B, ALA200B, ALA221B, ALA227B, ALA254B, ALA258B, ALA71A, ALA72A, ARG144A, ARG147A, ARG149A, ARG164A, ARG207B, ARG64A, ARG75A, ASN141A, ASN208B, ASN35A, ASN52A, ASN73A, ASN80A, ASP146A, ASP169A, ASP192B, ASP211B, ASP228B, ASP253B, ASP34A, ASP40A, ASP68A, ASP70A, CYS116A, CYS148A, CYS163A, CYS170A, CYS220B, CYS264B, CYS47A, GLN161A, GLN217B, GLN225B, GLN261B, GLU123A, GLU124A, GLU167A, GLU173A, GLU190B, GLU231B, GLU248B, GLU272B, GLU76A, GLY122A, GLY125A, GLY145A, GLY153A, GLY165A, GLY171A, GLY202B, GLY212B, GLY66A, HIS121A, HIS257B, HIS277B, ILE126A, ILE127A, ILE139A, ILE159A, ILE160A, ILE172A, ILE187B, ILE216B, ILE235B, ILE262B, ILE265B, ILE49A, LEU118A, LEU119A, LEU136A, LEU151A, LEU157A, LEU168A, LEU194B, LEU219B, LEU223B, LEU236B, LEU269B, LEU273B, LEU33A, LEU74A, LEU81A, LYS137A, LYS154A, LYS156A, LYS186B, LYS210B, LYS224B, LYS259B, LYS260B, LYS271B, LYS38A, LYS53A, LYS82A, MET222B, MET233B, MET268B, MET39A, MET44A, PHE114A, PHE142A, PHE143A, PHE158A, PHE193B, PHE215B, PHE232B, PHE256B, PHE275B, PHE55A, PHE78A, PRO155A, PRO188B, PRO201B, PRO263B, SER112A, SER113A, SER120A, SER198B, SER205B, SER209B, SER213B, SER218B, SER249B, SER267B, SER36A, SER63A, SER65A, THR140A, THR152A, THR166A, THR174A, THR199B, THR245B, THR255B, THR270B, THR62A, THR67A, THR77A, TRP206B, TRP214B, TYR195B, TYR197B, TYR203B, TYR204B, TYR226B, TYR274B, TYR276B, TYR37A, TYR41A, TYR83A, VAL115A, VAL117A, VAL189B, VAL239B, VAL266B, VAL69A
• A-C: ALA162A, ARG164A, ARG64A, ASP2C, CYS163A, GLN161A, GLU167A, GLU3C, GLY122A, GLY165A, GLY66A, HIS121A, LEU168A, SER120A, SER63A, SER65A, THR166A, THR62A, THR67A, VAL4C
• B-C: ALA258B, ARG207B, ASN208B, ASP211B, ASP2C, GLN217B, GLN261B, GLU248B, GLU3C, GLY212B, HIS257B, LYS210B, LYS259B, PHE247B, PHE250B, PHE252B, PHE256B, SER205B, SER209B, SER213B, SER249B, SER251B, TRP206B, TRP214B, TYR203B, TYR204B, VAL4C