3H89
A combined crystallographic and molecular dynamics study of cathepsin-L retro-binding inhibitors(compound 4)
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0006508 | biological_process | proteolysis |
| A | 0008234 | molecular_function | cysteine-type peptidase activity |
| B | 0006508 | biological_process | proteolysis |
| B | 0008234 | molecular_function | cysteine-type peptidase activity |
| C | 0006508 | biological_process | proteolysis |
| C | 0008234 | molecular_function | cysteine-type peptidase activity |
| D | 0006508 | biological_process | proteolysis |
| D | 0008234 | molecular_function | cysteine-type peptidase activity |
| E | 0006508 | biological_process | proteolysis |
| E | 0008234 | molecular_function | cysteine-type peptidase activity |
| F | 0006508 | biological_process | proteolysis |
| F | 0008234 | molecular_function | cysteine-type peptidase activity |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 26 |
| Details | BINDING SITE FOR RESIDUE NSX A 400 |
| Chain | Residue |
| A | ARG8 |
| A | LEU69 |
| A | MET70 |
| A | ALA135 |
| A | ALA138 |
| A | GLY139 |
| A | GLU141 |
| A | LEU144 |
| A | PHE145 |
| A | ASP162 |
| A | HIS163 |
| A | GLU9 |
| A | TRP189 |
| A | ALA214 |
| E | GLY20 |
| E | GLN21 |
| E | LEU144 |
| E | TRP189 |
| E | NSX700 |
| A | GLY11 |
| A | GLN19 |
| A | GLY23 |
| A | CYS25 |
| A | GLY61 |
| A | GLY67 |
| A | GLY68 |
| site_id | AC2 |
| Number of Residues | 28 |
| Details | BINDING SITE FOR RESIDUE NSX B 300 |
| Chain | Residue |
| B | GLN19 |
| B | CYS25 |
| B | GLY61 |
| B | GLU63 |
| B | GLY67 |
| B | GLY68 |
| B | LEU69 |
| B | MET70 |
| B | ALA135 |
| B | ALA138 |
| B | GLY139 |
| B | HIS140 |
| B | GLU141 |
| B | PHE145 |
| B | ASP162 |
| B | HIS163 |
| B | TRP189 |
| B | ALA214 |
| B | HOH221 |
| C | GLY20 |
| C | GLN21 |
| C | LEU144 |
| C | TRP189 |
| C | NSX500 |
| F | ASP6 |
| F | ARG8 |
| F | GLU9 |
| F | GLY11 |
| site_id | AC3 |
| Number of Residues | 27 |
| Details | BINDING SITE FOR RESIDUE NSX C 500 |
| Chain | Residue |
| B | GLY20 |
| B | GLN21 |
| B | LEU144 |
| B | TRP189 |
| B | NSX300 |
| C | GLN19 |
| C | CYS25 |
| C | GLY61 |
| C | GLY67 |
| C | GLY68 |
| C | LEU69 |
| C | MET70 |
| C | ALA135 |
| C | ALA138 |
| C | GLY139 |
| C | HIS140 |
| C | GLU141 |
| C | LEU144 |
| C | PHE145 |
| C | MET161 |
| C | ASP162 |
| C | HIS163 |
| C | TRP189 |
| C | ALA214 |
| C | HOH222 |
| C | HOH247 |
| E | HOH234 |
| site_id | AC4 |
| Number of Residues | 29 |
| Details | BINDING SITE FOR RESIDUE NSX D 600 |
| Chain | Residue |
| D | MET161 |
| D | ASP162 |
| D | HIS163 |
| D | TRP189 |
| D | ALA214 |
| D | HOH245 |
| F | GLY20 |
| F | GLN21 |
| F | LEU144 |
| F | TRP189 |
| F | NSX800 |
| D | ARG8 |
| D | GLU9 |
| D | GLY11 |
| D | GLN19 |
| D | GLY23 |
| D | CYS25 |
| D | TRP26 |
| D | GLY61 |
| D | GLY67 |
| D | GLY68 |
| D | LEU69 |
| D | MET70 |
| D | ALA135 |
| D | ALA138 |
| D | GLY139 |
| D | GLU141 |
| D | LEU144 |
| D | PHE145 |
| site_id | AC5 |
| Number of Residues | 31 |
| Details | BINDING SITE FOR RESIDUE NSX E 700 |
| Chain | Residue |
| A | GLY20 |
| A | GLN21 |
| A | NSX400 |
| C | ARG8 |
| C | GLU9 |
| C | GLY11 |
| E | GLN19 |
| E | GLY23 |
| E | CYS25 |
| E | TRP26 |
| E | GLY61 |
| E | GLU63 |
| E | GLY67 |
| E | GLY68 |
| E | LEU69 |
| E | MET70 |
| E | ALA135 |
| E | ALA138 |
| E | GLY139 |
| E | HIS140 |
| E | GLU141 |
| E | LEU144 |
| E | PHE145 |
| E | ASP160 |
| E | MET161 |
| E | ASP162 |
| E | HIS163 |
| E | TRP189 |
| E | ALA214 |
| E | HOH235 |
| E | HOH236 |
| site_id | AC6 |
| Number of Residues | 28 |
| Details | BINDING SITE FOR RESIDUE NSX F 800 |
| Chain | Residue |
| B | ARG8 |
| B | GLU9 |
| D | GLY20 |
| D | GLN21 |
| D | NSX600 |
| F | GLN19 |
| F | GLY23 |
| F | CYS25 |
| F | TRP26 |
| F | GLY61 |
| F | GLU63 |
| F | GLY67 |
| F | GLY68 |
| F | LEU69 |
| F | MET70 |
| F | TYR72 |
| F | ALA135 |
| F | ALA138 |
| F | GLY139 |
| F | GLU141 |
| F | LEU144 |
| F | PHE145 |
| F | MET161 |
| F | ASP162 |
| F | HIS163 |
| F | TRP189 |
| F | ALA214 |
| F | HOH227 |
Functional Information from PROSITE/UniProt
| site_id | PS00139 |
| Number of Residues | 12 |
| Details | THIOL_PROTEASE_CYS Eukaryotic thiol (cysteine) proteases cysteine active site. QGqCGSCWAfSA |
| Chain | Residue | Details |
| A | GLN19-ALA30 |
| site_id | PS00639 |
| Number of Residues | 11 |
| Details | THIOL_PROTEASE_HIS Eukaryotic thiol (cysteine) proteases histidine active site. MDHGVLVVGYG |
| Chain | Residue | Details |
| A | MET161-GLY171 |
| site_id | PS00640 |
| Number of Residues | 20 |
| Details | THIOL_PROTEASE_ASN Eukaryotic thiol (cysteine) proteases asparagine active site. YWLvKNSWgeeWGmgGYVkM |
| Chain | Residue | Details |
| A | TYR182-MET201 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 6 |
| Details | Active site: {"evidences":[{"source":"PubMed","id":"9468501","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| Number of Residues | 12 |
| Details | Active site: {} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 66 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"37990007","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"8HFV","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI4 |
| Number of Residues | 6 |
| Details | Glycosylation: {"description":"N-linked (GlcNAc...) asparagine","evidences":[{"source":"PubMed","id":"12754519","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"16335952","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19159218","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
Catalytic Information from CSA
| site_id | CSA1 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1pad |
| Chain | Residue | Details |
| A | ASN187 | |
| A | CYS25 | |
| A | HIS163 |
| site_id | CSA10 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1pad |
| Chain | Residue | Details |
| D | GLN19 | |
| D | CYS25 | |
| D | HIS163 |
| site_id | CSA11 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1pad |
| Chain | Residue | Details |
| E | GLN19 | |
| E | CYS25 | |
| E | HIS163 |
| site_id | CSA12 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1pad |
| Chain | Residue | Details |
| F | GLN19 | |
| F | CYS25 | |
| F | HIS163 |
| site_id | CSA13 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1pad |
| Chain | Residue | Details |
| A | ASN187 | |
| A | GLN19 | |
| A | HIS163 |
| site_id | CSA14 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1pad |
| Chain | Residue | Details |
| B | ASN187 | |
| B | GLN19 | |
| B | HIS163 |
| site_id | CSA15 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1pad |
| Chain | Residue | Details |
| C | ASN187 | |
| C | GLN19 | |
| C | HIS163 |
| site_id | CSA16 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1pad |
| Chain | Residue | Details |
| D | ASN187 | |
| D | GLN19 | |
| D | HIS163 |
| site_id | CSA17 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1pad |
| Chain | Residue | Details |
| E | ASN187 | |
| E | GLN19 | |
| E | HIS163 |
| site_id | CSA18 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1pad |
| Chain | Residue | Details |
| F | ASN187 | |
| F | GLN19 | |
| F | HIS163 |
| site_id | CSA2 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1pad |
| Chain | Residue | Details |
| B | ASN187 | |
| B | CYS25 | |
| B | HIS163 |
| site_id | CSA3 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1pad |
| Chain | Residue | Details |
| C | ASN187 | |
| C | CYS25 | |
| C | HIS163 |
| site_id | CSA4 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1pad |
| Chain | Residue | Details |
| D | ASN187 | |
| D | CYS25 | |
| D | HIS163 |
| site_id | CSA5 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1pad |
| Chain | Residue | Details |
| E | ASN187 | |
| E | CYS25 | |
| E | HIS163 |
| site_id | CSA6 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1pad |
| Chain | Residue | Details |
| F | ASN187 | |
| F | CYS25 | |
| F | HIS163 |
| site_id | CSA7 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1pad |
| Chain | Residue | Details |
| A | GLN19 | |
| A | CYS25 | |
| A | HIS163 |
| site_id | CSA8 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1pad |
| Chain | Residue | Details |
| B | GLN19 | |
| B | CYS25 | |
| B | HIS163 |
| site_id | CSA9 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1pad |
| Chain | Residue | Details |
| C | GLN19 | |
| C | CYS25 | |
| C | HIS163 |
