3DEK

crystal structures of caspase-3 with bound isoquinoline-1,3, 4-trione derivative inhibitors

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 165
  • Norm. En. per Res.: -5.7596
• 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	-209.0177	-104.4812	-636.838	-950.337	165	48	11	25005	5	87	64
A-C	-64.4642	-34.8102	-163.606	-262.8804	76	9	3	6490	1	20	20
A-D	0.0	-7.4006	-7.8293	-15.2299	12	0	0	437	1	2	6
B-C	0.0	-2.2794	-0.9849	-3.2643	8	0	0	195	0	2	6
C-D	-193.6	-137.4424	-632.661	-963.7034	171	46	11	24944	6	97	70

Interface residues

• A-B: ALA191A, ALA191B, ALA200A, ALA200B, ALA244A, ALA244B, ALA258A, ALA258B, ARG144A, ARG144B, ARG147A, ARG147B, ARG149A, ARG149B, ARG164A, ARG164B, ARG238A, ARG238B, ARG241A, ARG241B, ASN141A, ASN141B, ASN240A, ASN240B, ASN35A, ASN35B, ASP146A, ASP146B, ASP169A, ASP169B, ASP175B, ASP190A, ASP190B, ASP192A, ASP192B, ASP34A, ASP34A5, ASP34B, CB9.81403-28.69816, CYS148A, CYS148B, CYS170A, CYS170B, CYS264A, CYS264B, GLN261A, GLN261B, GLU167A, GLU167B, GLU173A, GLU173B, GLU231A, GLU231B, GLU246A, GLU246B, GLU248A, GLU248B, GLU272A, GLU272B, GLY145A, GLY145B, GLY153A, GLY153B, GLY171A, GLY171B, GLY202A, GLY202B, HIS185B, HIS234A, HIS234B, HIS257A, HIS257B, ILE172A, ILE172B, ILE187A, ILE187B, ILE235A, ILE235B, ILE262A, ILE262B, ILE265A, ILE265B, LEU168A, LEU168B, LEU194A, LEU194B, LEU230A, LEU230B, LEU236A, LEU236B, LEU269A, LEU269B, LEU273A, LEU273B, LYS137A, LYS137B, LYS156A, LYS156B, LYS186A, LYS186B, LYS242A, LYS242B, LYS259A, LYS259B, LYS260A, LYS260B, LYS271A, LYS271B, MET222A, MET233A, MET233B, MET268A, MET268B, PHE193A, PHE193B, PHE232A, PHE232B, PHE247A, PHE247B, PRO188A, PRO188B, PRO201A, PRO201B, PRO263A, PRO263B, SER249A, SER249B, SER267A, SER267B, SER36A, SER36B, THR152A, THR152B, THR174A, THR174B, THR199A, THR199B, THR237A, THR237B, THR245A, THR245B, THR270A, THR270B, TRP214A, TRP214B, TYR195A, TYR195B, TYR197A, TYR197B, TYR203A, TYR203B, TYR226A, TYR226B, TYR274A, TYR274B, TYR37A, TYR37B, VAL189A, VAL189B, VAL239A, VAL239B, VAL243A, VAL243B, VAL266A, VAL266B
• A-C: ALA254A, ALA254C, ARG207A, ARG207C, ARG64A, ARG64C, ASN208A, ASN208C, ASP211A, ASP211C, ASP253A, ASP253C, CYS170A, CYS170C, GLN161A, GLN161C, GLU173C, GLU248C, GLY171A, GLY171C, GLY212A, GLY212C, GLY60A, GLY60C, GLY66A, GLY66C, HIS121A, HIS121C, HIS257A, HIS257C, ILE172A, ILE172C, LEU168A, LEU168C, LYS210A, LYS210C, LYS259A, LYS259C, LYS57A, LYS57C, MET61A, MET61C, PHE250A, PHE250C, PHE252A, PHE252C, PHE256A, PHE256C, SER205A, SER205C, SER209A, SER209C, SER213A, SER213C, SER249A, SER249C, SER251A, SER251C, SER63A, SER63C, SER65A, SER65C, THR166A, THR166C, THR255A, THR255C, THR62A, THR62C, THR67A, THR67C, TRP206A, TRP206C, TRP214A, TRP214C, TYR204A, TYR204C
• A-D: ARG101D, ARG144D, ARG147D, ARG149D, ASP146D, CYS148D, GLY145D, GLY60A, LYS57A, SER58A, THR59A, VAL189D
• B-C: ARG144B, ARG147B, ARG149B, ASP146B, GLY60C, LYS57C, SER58C, THR59C
• C-D: ALA191C, ALA191D, ALA200C, ALA200D, ALA244C, ALA244D, ALA258C, ALA258D, ARG144C, ARG144D, ARG147C, ARG147D, ARG149C, ARG149D, ARG164C, ARG164D, ARG238C, ARG238D, ARG241C, ARG241D, ASN141C, ASN141D, ASN240C, ASN240D, ASN35C, ASN35D, ASP146C, ASP146D, ASP169C, ASP169D, ASP175C, ASP190C, ASP190D, ASP192C, ASP192D, ASP34C, ASP34D, CYS148C, CYS148D, CYS170C, CYS170D, CYS264C, CYS264D, GLN225C, GLN261C, GLN261D, GLU167C, GLU167D, GLU173C, GLU173D, GLU231C, GLU231D, GLU246C, GLU246D, GLU248C, GLU248D, GLU272C, GLU272D, GLY145C, GLY145D, GLY153C, GLY153D, GLY171C, GLY171D, GLY202C, GLY202D, HIS185C, HIS185D, HIS234C, HIS234D, HIS257C, HIS257D, ILE172C, ILE172D, ILE187C, ILE187D, ILE235C, ILE235D, ILE262C, ILE262D, ILE265C, ILE265D, LEU151C, LEU151D, LEU168C, LEU168D, LEU194C, LEU194D, LEU230C, LEU230D, LEU236C, LEU236D, LEU269C, LEU269D, LEU273C, LEU273D, LYS137C, LYS137D, LYS154D, LYS156C, LYS156D, LYS186C, LYS186D, LYS242C, LYS242D, LYS259C, LYS259D, LYS260C, LYS260D, LYS271C, LYS271D, MET222D, MET233C, MET233D, MET268C, MET268D, PHE193C, PHE193D, PHE232C, PHE232D, PHE247C, PHE247D, PRO188C, PRO188D, PRO201C, PRO201D, PRO263C, PRO263D, SER109D, SER150C, SER150D, SER249C, SER249D, SER267C, SER267D, SER36C, SER36D, THR152C, THR152D, THR174C, THR199C, THR199D, THR237C, THR237D, THR245C, THR245D, THR270C, THR270D, TRP214C, TRP214D, TYR195C, TYR195D, TYR197C, TYR197D, TYR203C, TYR203D, TYR226C, TYR226D, TYR274C, TYR274D, TYR37C, TYR37D, TYR41D, VAL189C, VAL189D, VAL239C, VAL239D, VAL243C, VAL243D, VAL266C, VAL266D