2XNI
Protein-ligand complex of a novel macrocyclic HCV NS3 protease inhibitor derived from amino cyclic boronates
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0006508 | biological_process | proteolysis |
| A | 0008236 | molecular_function | serine-type peptidase activity |
| A | 0019087 | biological_process | symbiont-mediated transformation of host cell |
| B | 0006508 | biological_process | proteolysis |
| B | 0008236 | molecular_function | serine-type peptidase activity |
| B | 0019087 | biological_process | symbiont-mediated transformation of host cell |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE TR8 A 1181 |
| Chain | Residue |
| A | HIS57 |
| A | ASP168 |
| A | ARG123 |
| A | LEU135 |
| A | GLY137 |
| A | SER139 |
| A | PHE154 |
| A | ARG155 |
| A | ALA156 |
| A | ALA157 |
| site_id | AC2 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE ZN A 1182 |
| Chain | Residue |
| A | CYS97 |
| A | THR98 |
| A | CYS99 |
| A | CYS145 |
| A | HOH2030 |
| site_id | AC3 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE ZN B 1181 |
| Chain | Residue |
| B | CYS97 |
| B | THR98 |
| B | CYS99 |
| B | CYS145 |
| B | HOH2024 |
| site_id | AC4 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE MG A 1183 |
| Chain | Residue |
| A | ALA5 |
| A | ALA111 |
| site_id | AC5 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MG C 1041 |
| Chain | Residue |
| A | THR4 |
| A | HOH2003 |
| C | LEU31 |
| C | GLY33 |
| D | SER32 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 2 |
| Details | Active site: {"description":"Charge relay system; for serine protease NS3 activity","evidences":[{"source":"PROSITE-ProRule","id":"PRU01166","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"8386278","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8861917","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| Number of Residues | 2 |
| Details | Active site: {"description":"Charge relay system; for serine protease NS3 activity","evidences":[{"source":"PROSITE-ProRule","id":"PRU01166","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"8861917","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 2 |
| Details | Active site: {"description":"Charge relay system; for serine protease NS3 activity","evidences":[{"source":"PROSITE-ProRule","id":"PRU01166","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"8248148","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8386278","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8861917","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI4 |
| Number of Residues | 4 |
| Details | Binding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU01166","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"21507982","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1A1R","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1N1L","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1RGQ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2A4R","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2F9V","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2O8M","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2OBQ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2OC0","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2OC1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2OC7","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2OC8","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2OIN","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2XNI","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI5 |
| Number of Residues | 2 |
| Details | Binding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU01166","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"21507982","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1N1L","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1RGQ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2A4R","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2F9V","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2O8M","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2OBQ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2OC0","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2OC1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2OC7","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2OC8","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2OIN","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2XNI","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI6 |
| Number of Residues | 2 |
| Details | Binding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU01166","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"21507982","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI7 |
| Number of Residues | 1 |
| Details | Site: {"description":"Cleavage; by protease NS2","evidences":[{"source":"PROSITE-ProRule","id":"PRU01030","evidenceCode":"ECO:0000255"}]} |
| Chain | Residue | Details |
Catalytic Information from CSA
| site_id | MCSA1 |
| Number of Residues | 4 |
| Details | M-CSA 776 |
| Chain | Residue | Details |
| A | HIS57 | proton shuttle (general acid/base) |
| A | ASP81 | electrostatic stabiliser |
| A | GLY137 | electrostatic stabiliser |
| A | SER139 | covalently attached, electrostatic stabiliser |
| site_id | MCSA2 |
| Number of Residues | 4 |
| Details | M-CSA 776 |
| Chain | Residue | Details |
| B | HIS57 | proton shuttle (general acid/base) |
| B | ASP81 | electrostatic stabiliser |
| B | GLY137 | electrostatic stabiliser |
| B | SER139 | covalently attached, electrostatic stabiliser |
