3H1P

mature caspase-7 i213a with devd-cho inhibitor bound to active site

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 44
  • Norm. En. per Res.: -4.2477
• 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	-128.9468	-7.4179	-559.821	-696.1857	165	38	14	23140	7	68	67
A-C	-45.2849	-29.4805	-102.832	-177.5974	44	5	1	3189	1	18	12
B-D	-45.128	-36.4869	-105.286	-186.9009	44	5	1	3290	1	18	13

Interface residues

• A-B: ALA213A, ALA213B, ALA217A, ALA217B, ALA222A, ALA222B, ALA270A, ALA270B, ARG167A, ARG167B, ARG170A, ARG170B, ARG187A, ARG187B, ARG264A, ARG264B, ARG268A, ARG268B, ARG271A, ARG271B, ASN148A, ASN148B, ASN266A, ASN266B, ASP169A, ASP169B, ASP192A, ASP192B, ASP193A, ASP193B, ASP218A, ASP218B, ASP267A, ASP267B, CYS290A, CYS290B, GLN196A, GLN196B, GLN260A, GLN260B, GLN287A, GLN287B, GLN59A, GLN59B, GLU147A, GLU147B, GLU176A, GLU176B, GLU190A, GLU190B, GLU216A, GLU216B, GLU251A, GLU251B, GLU257A, GLU257B, GLU274A, GLU274B, GLU284A, GLU284B, GLU298A, GLU298B, GLY168A, GLY168B, GLY194A, GLY194B, GLY228A, GLY228B, HIS252A, HIS252B, HIS272A, HIS272B, HIS283A, HIS283B, ILE195A, ILE195B, ILE248A, ILE248B, ILE258A, ILE258B, ILE261A, ILE261B, ILE288A, ILE288B, LEU175A, LEU175B, LEU191A, LEU191B, LEU220A, LEU220B, LEU256A, LEU256B, LEU262A, LEU262B, LEU295A, LEU295B, LEU299A, LEU299B, LYS160A, LYS160B, LYS172A, LYS172B, LYS179A, LYS212A, LYS212B, LYS285A, LYS285B, LYS286A, LYS286B, LYS297A, LYS297B, MET259A, MET259B, MET294A, MET294B, PHE219A, PHE219B, PHE221A, PHE221B, PHE273A, PHE273B, PRO214A, PRO214B, PRO227A, PRO227B, PRO289A, PRO289B, SER171A, SER275A, SER275B, SER293A, SER293B, THR225A, THR225B, THR263A, THR263B, THR296A, THR296B, THR57B, TRP240A, TRP240B, TYR211A, TYR211B, TYR223A, TYR223B, TYR229A, TYR229B, TYR300A, TYR300B, TYR58A, TYR58B, TYR60A, TYR60B, VAL215A, VAL215B, VAL226A, VAL226B, VAL265A, VAL265B, VAL269A, VAL269B, VAL291A, VAL291B, VAL292A, VAL292B
• A-C: ALA185A, ARG187A, ARG233A, ARG237A, ARG87A, ASN88A, ASP278A, ASP2C, CYS186A, GLN184A, GLN243A, GLN276A, GLN287A, GLU190A, GLU274A, GLU284A, GLU3C, GLY145A, GLY188A, GLY236A, GLY238A, GLY85A, GLY89A, HIS144A, HIS283A, LEU191A, LYS285A, MET84A, PHE273A, PHE282A, PRO235A, SER143A, SER231A, SER234A, SER239A, SER275A, SER277A, THR189A, TRP232A, TRP240A, TYR229A, TYR230A, VAL4C, VAL86A
• B-D: ALA185B, ARG187B, ARG233B, ARG237B, ARG87B, ASN88B, ASP278B, ASP2D, CYS186B, GLN184B, GLN243B, GLN276B, GLN287B, GLU190B, GLU274B, GLU284B, GLU3D, GLY145B, GLY188B, GLY236B, GLY238B, GLY85B, GLY89B, HIS144B, HIS283B, LEU191B, LYS285B, MET84B, PHE273B, PHE282B, PRO235B, SER143B, SER231B, SER234B, SER239B, SER275B, SER277B, THR189B, TRP232B, TRP240B, TYR229B, TYR230B, VAL4D, VAL86B