3H0E

3,4-dihydropyrimido(1,2-a)indol-10(2h)-ones as potent non- peptidic inhibitors of caspase-3

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 175
  • Norm. En. per Res.: -5.7191
• Hub Node: A(1)

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	-216.4528	-94.6152	-689.775	-1000.843	175	36	13	27357	8	101	84

Interface residues

• A-B: ALA183A, ALA183B, ALA191A, ALA191B, ALA200A, ALA200B, ALA244A, ALA244B, ALA258A, ALA258B, ARG144A, ARG144B, ARG147A, ARG147B, ARG149A, ARG149B, ARG164A, ARG164B, ARG238A, ARG238B, ARG241A, ARG241B, ASN141A, ASN141B, ASN208B, ASN240A, ASN240B, ASN35A, ASN35B, ASP146A, ASP146B, ASP169A, ASP169B, ASP180A, ASP180B, ASP181A, ASP181B, ASP192A, ASP192B, ASP34A, ASP34B, CYS148A, CYS148B, CYS170A, CYS170B, CYS184A, CYS184B, CYS264A, CYS264B, GLN261A, GLN261B, GLU167A, GLU167B, GLU173A, GLU173B, GLU190A, GLU190B, GLU231A, GLU231B, GLU246A, GLU246B, GLU248A, GLU248B, GLU272A, GLU272B, GLY145A, GLY145B, GLY153A, GLY153B, GLY171A, GLY171B, GLY202A, GLY202B, HIS185A, 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, LYS210B, LYS242A, LYS242B, LYS259A, LYS259B, LYS260A, LYS260B, LYS271A, LYS271B, MET182A, MET182B, MET233A, MET233B, MET268A, MET268B, PHE193A, PHE193B, PHE232A, PHE232B, PHE247A, PHE247B, PHE250A, PHE250B, PRO188A, PRO188B, PRO201A, PRO201B, PRO263A, PRO263B, SER249A, SER249B, SER267A, SER267B, SER36A, SER36B, THR152A, THR152B, 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