3H8B

a combined crystallographic and molecular dynamics study of cathepsin-l retro-binding inhibitors(compound 9)

• Total interactions analyzed: 15
• Total true interactions: 9
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 22
  • Norm. En. per Res.: -3.2153
• Hub Node: C(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-C	-16.615	6.3414	-79.7248	-89.9985	58	11	0	3945	0	3	10
A-E	-11.1615	130.1957	-99.9231	19.111	86	2	0	4555	0	35	31
B-D	-10.6029	8.4692	-78.6207	-80.7544	58	9	0	4027	0	3	10
B-F	-8.207	130.6812	-99.097	23.3772	85	1	0	4544	0	35	31
C-D	-11.9742	-10.4485	-48.3138	-70.7366	22	13	0	1595	0	10	18
C-E	0.0	0.0	-0.0184	-0.0184	2	0	0	5	0	1	0
C-F	-14.5388	3.0084	-104.259	-115.7894	55	13	1	4591	0	14	13
D-E	-17.3728	5.3664	-100.092	-112.0984	56	17	1	4629	0	14	13
D-F	0.0	0.0	-0.0052	-0.0052	2	0	0	2	0	1	0

Interface residues

• A-C: ALA107A, ALA107C, ARG44A, ARG44C, ASN101A, ASN101C, ASN108A, ASN108C, ASN80A, ASN80C, ASP109A, ASP109C, ASP79A, ASP79C, CYS56C, CYS98C, GLN60A, GLN60C, GLN75A, GLN75C, GLN78A, GLN78C, GLY111A, GLY111C, GLY81A, GLY81C, GLY82A, GLY82C, ILE46A, LEU83A, LYS103A, LYS103C, LYS41A, LYS41C, MET38A, MET38C, PRO102A, PRO102C, PRO59C, SER105A, SER105C, THR110A, THR110C, THR219A, THR219C, THR42A, THR42C, TYR100A, TYR100C, TYR104C, TYR76A, TYR76C, VAL106A, VAL106C, VAL220A, VAL220C, VAL77A, VAL77C
• A-E: ALA135E, ALA214E, ALA215E, ARG206E, ARG44A, ARG8A, ASN18A, ASN62E, ASN66E, ASP114E, ASP155E, ASP160E, ASP162E, ASP6A, ASP71E, ASP79E, CYS65E, GLN60E, GLN75E, GLU148A, GLU159E, GLU173A, GLU191A, GLU192A, GLU35A, GLU63E, GLU86A, GLU87A, GLU9A, GLY11A, GLY149A, GLY169A, GLY171A, GLY190A, GLY194A, GLY196A, GLY197A, GLY43A, GLY58E, GLY61E, GLY64E, GLY67E, GLY68E, HIS140E, ILE115E, ILE150A, ILE46A, LEU184A, LEU45A, LEU48A, LEU69E, LYS10A, LYS117E, LYS147A, LYS17A, LYS200A, MET161E, MET195A, PHE112E, PHE39A, PRO116E, PRO15A, PRO59E, SER157E, SER158E, SER174A, SER213E, SER216E, SER47A, SER4A, SER57E, SER85A, SER88A, THR14A, TRP193A, TYR146A, TYR170A, TYR182A, TYR198A, TYR72E, VAL106A, VAL113E, VAL13A, VAL16A, VAL199A, VAL5A
• B-D: ALA107B, ALA107D, ARG44B, ARG44D, ASN101B, ASN101D, ASN108B, ASN108D, ASN80B, ASN80D, ASP109B, ASP109D, ASP79B, ASP79D, CYS56D, CYS98D, GLN60B, GLN60D, GLN75B, GLN75D, GLN78B, GLN78D, GLY111B, GLY111D, GLY81B, GLY81D, GLY82B, GLY82D, ILE46B, LEU83B, LYS103B, LYS103D, LYS41B, LYS41D, MET38B, MET38D, PRO102B, PRO102D, PRO59D, SER105B, SER105D, THR110B, THR110D, THR219B, THR219D, THR42B, THR42D, TYR100B, TYR100D, TYR104D, TYR76B, TYR76D, VAL106B, VAL106D, VAL220B, VAL220D, VAL77B, VAL77D
• B-F: ALA135F, ALA214F, ALA215F, ARG44B, ARG8B, ASN18B, ASN62F, ASN66F, ASP114F, ASP155F, ASP160F, ASP162F, ASP6B, ASP71F, ASP79F, CYS65F, GLN60F, GLN75F, GLU148B, GLU159F, GLU173B, GLU191B, GLU192B, GLU35B, GLU63F, GLU86B, GLU87B, GLU9B, GLY11B, GLY149B, GLY169B, GLY171B, GLY190B, GLY194B, GLY196B, GLY197B, GLY43B, GLY58F, GLY61F, GLY64F, GLY67F, GLY68F, HIS140F, ILE115F, ILE150B, ILE46B, LEU184B, LEU45B, LEU48B, LEU69F, LYS10B, LYS117F, LYS147B, LYS17B, LYS186B, LYS200B, MET161F, MET195B, PHE112F, PHE39B, PRO116F, PRO15B, PRO59F, SER157F, SER158F, SER174B, SER213F, SER216F, SER47B, SER4B, SER57F, SER85B, SER88B, THR14B, TRP193B, TYR170B, TYR182B, TYR198B, TYR72F, VAL106B, VAL113F, VAL13B, VAL16B, VAL199B, VAL5B
• C-D: ASP55C, ASP55D, CYS98C, CYS98D, GLN51C, GLN51D, GLU92C, GLU92D, GLU95C, GLU95D, GLU96C, GLU96D, LYS99C, LYS99D, SER97C, SER97D, THR94C, THR94D, TYR100C, TYR100D, TYR89C, TYR89D
• C-E: ASP155E, LYS103C
• C-F: ALA138C, ALA138F, ASN187C, ASN187F, ASN18C, ASN18F, ASP155C, ASP155F, CYS22C, CYS22F, GLN19C, GLN19F, GLN21C, GLN21F, GLU141C, GLU141F, GLU148C, GLU148F, GLU191C, GLU191F, GLU192C, GLU192F, GLY139C, GLY139F, GLY190C, GLY190F, GLY194C, GLY194F, GLY196C, GLY196F, GLY20C, GLY20F, HIS140C, HIS140F, LEU144C, LEU144F, LYS147C, LYS147F, MET195C, MET195F, PHE143C, PHE143F, PHE145C, PHE145F, SER142C, SER142F, SER188C, SER188F, TRP189C, TRP189F, TRP193C, TRP193F, TYR146C, TYR146F, TYR91C
• D-E: ALA138D, ALA138E, ASN187D, ASN187E, ASN18D, ASN18E, ASP155D, ASP155E, CYS22D, CYS22E, GLN19D, GLN19E, GLN21D, GLN21E, GLU141D, GLU141E, GLU148D, GLU148E, GLU191D, GLU191E, GLU192D, GLU192E, GLY139D, GLY139E, GLY190D, GLY190E, GLY194D, GLY194E, GLY196D, GLY196E, GLY197D, GLY197E, GLY20D, GLY20E, HIS140D, HIS140E, LEU144D, LEU144E, LYS147D, LYS147E, MET195D, MET195E, PHE143D, PHE143E, PHE145D, PHE145E, SER142D, SER142E, SER188D, SER188E, TRP189D, TRP189E, TRP193D, TRP193E, TYR146D, TYR146E
• D-F: ASP155F, LYS103D