1MHW

design of non-covalent inhibitors of human cathepsin l. from the 96- residue proregion to optimized tripeptides

• Total interactions analyzed: 28
• Total true interactions: 17
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 161
  • Norm. En. per Res.: -6.6196
• Hub Node: A(6)

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-C	-264.0777	-15.7014	-719.076	-998.8551	160	43	31	30017	1	42	23
A-B	-13.9397	-4.6259	-39.0121	-57.5778	22	0	0	1559	0	5	2
A-D	-6.8232	7.5955	-42.4295	-41.6572	21	2	0	1499	0	4	6
A-E	0.0	0.0	-0.2665	-0.2665	3	0	0	26	0	0	0
A-F	0.0	0.0	-7.0227	-7.0227	11	0	0	376	0	0	0
A-G	0.0	0.0	-73.2133	-73.2133	36	1	2	2265	0	0	0
C-B	0.0	0.8621	-25.1663	-24.3042	16	0	0	1134	0	4	5
C-F	0.0	0.0	-2.1382	-2.1382	2	0	0	55	0	0	0
C-G	0.0	0.0	-5.904	-5.904	8	0	0	188	0	0	0
B-D	-270.0015	-11.5023	-784.252	-1065.7558	161	39	28	30633	1	43	23
B-E	0.0	0.0	-8.1581	-8.1581	11	0	0	400	0	0	0
B-F	0.0	0.0	-0.1132	-0.1132	3	0	0	13	0	0	0
B-H	0.0	0.0	-73.1523	-73.1523	36	1	2	2317	0	0	0
D-E	0.0	0.0	-2.187	-2.187	2	0	0	58	0	0	0
D-H	0.0	0.0	-6.1148	-6.1148	9	0	0	198	0	0	0
E-H	0.0	0.0	80.8372	80.8372	2	2	0	104	0	0	0
F-G	0.0	0.0	51.2024	51.2024	2	2	0	109	0	0	0

Interface residues

• A-C: ALA107A, ALA121A, ALA125A, ALA127A, ALA135A, ALA138A, ALA1A, ALA202C, ALA212C, ALA214C, ALA215C, ALA27A, ALA30A, ALA33A, ALA73A, ARG205C, ARG206C, ARG3A, ARG40A, ARG8A, ASN108A, ASN180C, ASN187C, ASN18A, ASN207C, ASP109A, ASP114A, ASP137A, ASP155A, ASP160A, ASP162A, ASP204C, ASP6A, ASP71A, CYS156A, CYS209C, CYS22A, GLN118A, GLN19A, GLN37A, GLN75A, GLN78A, GLU119A, GLU141A, GLU148A, GLU153A, GLU159A, GLU173A, GLU191C, GLU192C, GLU35A, GLU50A, GLU9A, GLY111A, GLY130A, GLY139A, GLY149A, GLY164A, GLY169A, GLY171A, GLY190C, GLY194C, GLY196C, GLY197C, GLY20A, GLY210C, GLY23A, GLY32A, GLY36A, HIS140A, HIS163A, HIS208C, ILE115A, ILE132A, ILE136A, ILE150A, ILE211C, LEU122A, LEU144A, LEU166A, LEU184C, LEU34A, LEU45A, LEU48A, LEU69A, LYS117A, LYS120A, LYS124A, LYS147A, LYS17A, LYS181C, LYS186C, LYS200C, LYS203C, LYS41A, MET123A, MET161A, MET195C, MET201C, MET38A, MET70A, PHE112A, PHE143A, PHE145A, PHE152A, PHE172A, PHE28A, PHE39A, PHE74A, PRO116A, PRO131A, PRO154A, PRO15A, PRO218C, PRO2A, SER133A, SER142A, SER157A, SER158A, SER174A, SER188C, SER213C, SER216C, SER24A, SER29A, SER47A, SER4A, THR110A, THR128A, THR14A, THR219C, THR31A, THR42A, TRP183C, TRP189C, TRP193C, TRP26A, TRP7A, TYR12A, TYR146A, TYR151A, TYR170A, TYR182C, TYR198C, TYR217C, TYR91A, VAL113A, VAL126A, VAL129A, VAL134A, VAL13A, VAL165A, VAL167A, VAL168A, VAL16A, VAL185C, VAL199C, VAL220C, VAL5A, VAL77A
• A-B: ASN18A, ASN18B, GLN19A, GLN21A, GLU141A, GLU141B, GLU148A, GLU148B, GLY149B, GLY20A, GLY20B, HIS140B, LEU144A, LEU144B, LYS147A, LYS147B, PHE143A, PHE143B, PHE145A, PHE145B, TYR146A, TYR146B
• A-D: ASN187D, GLU141A, GLU153A, GLU191D, GLU192D, GLY190D, GLY194D, GLY196D, GLY197D, HIS140A, LEU144A, LYS147A, MET195D, PHE143A, PHE145A, SER142A, TRP189D, TRP193D, TYR146A, TYR151A, TYR198D
• A-E: CYS42E, GLN21A, LEU144A
• A-F: ALA138A, ASP137A, ASP162A, CYS42F, GLN19A, GLU141A, GLY139A, HIS140A, HIS163A, LEU144A, PHE143A
• A-G: ALA135A, ALA138A, ALA27A, ASN66A, ASP137A, ASP160A, ASP162A, ASP71A, CYS22A, CYS42G, CYS65A, GLN19A, GLN21A, GLU159A, GLY139A, GLY164A, GLY20A, GLY23A, GLY67A, GLY68A, HIS140A, HIS163A, ILE136A, LEU69A, LYS117A, MET161A, MET70A, PHE143A, SER133A, SER24A, SER29A, TRP26A, TYR44G, TYR72A, VAL134A, VAL165A
• C-B: ASN187C, GLU141B, GLU191C, GLU192C, GLY190C, GLY194C, GLY196C, GLY197C, LEU144B, LYS147B, MET195C, PHE145B, SER142B, TRP189C, TRP193C, TYR146B
• C-F: CYS42F, TRP189C
• C-G: ALA214C, ALA215C, CYS42G, SER188C, SER213C, SER216C, TRP189C, TYR44G
• B-D: ALA107B, ALA121B, ALA125B, ALA127B, ALA135B, ALA138B, ALA1B, ALA202D, ALA212D, ALA214D, ALA215D, ALA27B, ALA30B, ALA33B, ALA73B, ARG205D, ARG206D, ARG3B, ARG40B, ARG8B, ASN108B, ASN180D, ASN187D, ASN18B, ASN207D, ASP109B, ASP114B, ASP137B, ASP155B, ASP160B, ASP162B, ASP204D, ASP6B, ASP71B, CYS156B, CYS209D, CYS22B, GLN118B, GLN19B, GLN37B, GLN75B, GLN78B, GLU119B, GLU141B, GLU148B, GLU153B, GLU159B, GLU173B, GLU191D, GLU192D, GLU35B, GLU50B, GLU9B, GLY111B, GLY130B, GLY139B, GLY149B, GLY164B, GLY169B, GLY171B, GLY190D, GLY194D, GLY196D, GLY197D, GLY20B, GLY210D, GLY23B, GLY32B, GLY36B, HIS140B, HIS163B, HIS208D, ILE115B, ILE132B, ILE136B, ILE150B, ILE211D, LEU122B, LEU144B, LEU166B, LEU184D, LEU34B, LEU45B, LEU48B, LEU69B, LYS117B, LYS120B, LYS124B, LYS147B, LYS17B, LYS181D, LYS186D, LYS200D, LYS203D, LYS41B, MET123B, MET161B, MET195D, MET201D, MET38B, MET70B, PHE112B, PHE143B, PHE145B, PHE152B, PHE172B, PHE28B, PHE39B, PHE74B, PRO116B, PRO131B, PRO154B, PRO15B, PRO218D, PRO2B, SER133B, SER142B, SER157B, SER158B, SER174B, SER188D, SER213D, SER216D, SER24B, SER29B, SER47B, SER4B, THR110B, THR128B, THR14B, THR219D, THR31B, THR42B, TRP183D, TRP189D, TRP193D, TRP26B, TRP7B, TYR12B, TYR146B, TYR151B, TYR170B, TYR182D, TYR198D, TYR217D, TYR72B, TYR91B, VAL113B, VAL126B, VAL129B, VAL134B, VAL13B, VAL165B, VAL167B, VAL168B, VAL16B, VAL185D, VAL199D, VAL220D, VAL5B, VAL77B
• B-E: ALA138B, ASP137B, ASP162B, CYS42E, GLN19B, GLU141B, GLY139B, HIS140B, HIS163B, LEU144B, PHE143B
• B-F: CYS42F, GLN21B, LEU144B
• B-H: ALA135B, ALA138B, ALA27B, ASN66B, ASP137B, ASP160B, ASP162B, ASP71B, CYS22B, CYS42H, CYS65B, GLN19B, GLN21B, GLU159B, GLY139B, GLY164B, GLY20B, GLY23B, GLY67B, GLY68B, HIS140B, HIS163B, ILE136B, LEU69B, LYS117B, MET161B, MET70B, PHE143B, SER133B, SER24B, SER29B, TRP26B, TYR44H, TYR72B, VAL134B, VAL165B
• D-E: CYS42E, TRP189D
• D-H: ALA214D, ALA215D, ASN187D, CYS42H, SER188D, SER213D, SER216D, TRP189D, TYR44H
• E-H: CYS42E, CYS42H
• F-G: CYS42F, CYS42G