3H8C
A combined crystallographic and molecular dynamics study of cathepsin-L retro-binding inhibitors (compound 14)
Functional Information from GO Data
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 23 |
| Details | BINDING SITE FOR RESIDUE NSZ A 300 |
| Chain | Residue |
| A | ARG8 |
| A | GLY61 |
| A | GLU63 |
| A | ASN66 |
| A | GLY67 |
| A | GLY68 |
| A | LEU69 |
| A | MET70 |
| A | ALA135 |
| A | ALA138 |
| A | MET161 |
| A | GLU9 |
| A | ASP162 |
| A | HOH221 |
| A | HOH259 |
| B | PHE145 |
| A | LYS10 |
| A | GLY11 |
| A | ASN18 |
| A | GLN19 |
| A | GLY20 |
| A | CYS22 |
| A | CSD25 |
| site_id | AC2 |
| Number of Residues | 23 |
| Details | BINDING SITE FOR RESIDUE NSZ B 400 |
| Chain | Residue |
| A | PHE145 |
| B | ARG8 |
| B | GLU9 |
| B | LYS10 |
| B | GLY11 |
| B | ASN18 |
| B | GLN19 |
| B | GLY20 |
| B | CYS22 |
| B | CSD25 |
| B | GLU63 |
| B | ASN66 |
| B | GLY67 |
| B | GLY68 |
| B | LEU69 |
| B | MET70 |
| B | ALA135 |
| B | ALA138 |
| B | GLY139 |
| B | ASP162 |
| B | TRP189 |
| B | HOH257 |
| B | HOH266 |
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 | 4 |
| Details | Propeptide: {"featureId":"PRO_0000026246"} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| Number of Residues | 2 |
| Details | Active site: {"evidences":[{"source":"PubMed","id":"9468501","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 4 |
| Details | Active site: {} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI4 |
| Number of Residues | 22 |
| 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_FI5 |
| Number of Residues | 2 |
| 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 | 2 |
| Details | Annotated By Reference To The Literature 1pad |
| Chain | Residue | Details |
| A | ASN187 | |
| A | HIS163 |
| site_id | CSA2 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 1pad |
| Chain | Residue | Details |
| B | ASN187 | |
| B | HIS163 |
| site_id | CSA3 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 1pad |
| Chain | Residue | Details |
| A | GLN19 | |
| A | HIS163 |
| site_id | CSA4 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 1pad |
| Chain | Residue | Details |
| B | GLN19 | |
| B | HIS163 |
| site_id | CSA5 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1pad |
| Chain | Residue | Details |
| A | ASN187 | |
| A | GLN19 | |
| A | HIS163 |
| site_id | CSA6 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1pad |
| Chain | Residue | Details |
| B | ASN187 | |
| B | GLN19 | |
| B | HIS163 |
