2XU1

cathepsin l with a nitrile inhibitor

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 43
  • Norm. En. per Res.: -2.3694
• 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	-19.5757	-20.119	-79.4008	-119.0955	54	4	0	3417	2	17	14
A-C	-8.0072	9.9258	-103.055	-101.1363	54	6	1	4332	0	12	13
A-D	-24.6519	-4.7887	-72.4433	-101.8839	43	8	0	2739	4	13	11
C-D	-14.54	-67.2262	-64.3896	-146.1558	68	0	0	3321	9	36	39

Interface residues

• A-B: ALA107A, ALA110A, ALA121A, ALA125A, ARG205B, ARG206B, ARG40A, ASN108A, ASN179B, ASN207B, ASP109A, ASP114A, ASP137B, ASP155B, ASP160B, ASP178B, ASP204B, ASP79A, CYS156B, GLN118B, GLN37A, GLN75A, GLN78A, GLU153B, GLU159B, GLY111A, GLY81A, HIS140B, HIS208B, ILE115A, LEU34A, LYS124A, LYS181B, LYS203B, LYS41A, MET38A, PHE112A, PHE152B, PHE74A, PRO116A, PRO154B, PRO218A, SER157B, SER158B, SER177B, SER216A, THR128A, THR219A, THR42A, TYR217A, VAL113A, VAL129A, VAL220A, VAL77A
• A-C: ASN187A, ASN187C, ASN18A, ASN18C, ASP155A, CYS22A, GLN19A, GLN19C, GLN21A, GLN21C, GLU141A, GLU141C, GLU148A, GLU148C, GLU153A, GLU191A, GLU191C, GLU192A, GLU192C, GLY139A, GLY139C, GLY190A, GLY190C, GLY194A, GLY194C, GLY196A, GLY196C, GLY197A, GLY197C, GLY20A, GLY20C, HIS140A, HIS140C, LEU144A, LEU144C, LYS147A, LYS147C, MET195A, MET195C, PHE143A, PHE143C, PHE145A, PHE145C, SER142A, SER142C, SER188A, SER188C, TRP189A, TRP189C, TRP193A, TRP193C, TYR146A, TYR146C, TYR151A
• A-D: ALA202A, ALA202D, ARG205A, ARG205D, ARG206A, ARG206D, ASN179A, ASN179D, ASN180A, ASN180D, GLU148A, GLU148D, GLU153D, GLU173A, GLU192D, GLY149A, GLY149D, GLY194A, GLY194D, GLY196A, GLY196D, HIS208D, ILE150A, ILE150D, LYS147A, LYS147D, MET195A, MET195D, PHE145A, PHE145D, PHE152A, PHE152D, PHE172A, PHE172D, PRO154A, PRO154D, SER142A, TRP193D, TYR146A, TYR146D, TYR151A, TYR151D, VAL199A
• C-D: ARG44C, ARG44D, ARG8C, ARG8D, ASP6C, ASP6D, GLU148C, GLU148D, GLU173C, GLU191C, GLU191D, GLU192C, GLU192D, GLU86C, GLU86D, GLU87C, GLU87D, GLU9C, GLU9D, GLY11C, GLY11D, GLY149C, GLY149D, GLY194C, GLY194D, GLY196C, GLY196D, GLY197C, GLY197D, GLY43C, GLY43D, ILE46C, ILE46D, LEU184C, LEU184D, LEU45C, LEU45D, LYS10C, LYS10D, LYS147C, LYS147D, LYS17C, LYS17D, LYS200C, LYS200D, MET195C, MET195D, PHE39C, PHE39D, PRO15C, PRO15D, SER47C, SER47D, THR14C, THR14D, TRP193C, TRP193D, TRP7C, TRP7D, TYR12C, TYR12D, TYR182D, TYR198C, TYR198D, VAL13C, VAL13D, VAL16C, VAL16D