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 | transformation of host cell by virus |
| B | 0006508 | biological_process | proteolysis |
| B | 0008236 | molecular_function | serine-type peptidase activity |
| B | 0019087 | biological_process | transformation of host cell by virus |
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 | ACT_SITE: Charge relay system; for serine protease NS3 activity => ECO:0000255|PROSITE-ProRule:PRU01166, ECO:0000269|PubMed:8386278, ECO:0000305|PubMed:8861917 |
| Chain | Residue | Details |
| A | HIS57 | |
| B | HIS57 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 2 |
| Details | ACT_SITE: Charge relay system; for serine protease NS3 activity => ECO:0000255|PROSITE-ProRule:PRU01166, ECO:0000305|PubMed:8861917 |
| Chain | Residue | Details |
| A | ASP81 | |
| B | ASP81 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 2 |
| Details | ACT_SITE: Charge relay system; for serine protease NS3 activity => ECO:0000255|PROSITE-ProRule:PRU01166, ECO:0000269|PubMed:8248148, ECO:0000269|PubMed:8386278, ECO:0000305|PubMed:8861917 |
| Chain | Residue | Details |
| A | SER139 | |
| B | SER139 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 4 |
| Details | BINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU01166, ECO:0000269|PubMed:21507982, ECO:0007744|PDB:1A1R, ECO:0007744|PDB:1N1L, ECO:0007744|PDB:1RGQ, ECO:0007744|PDB:2A4R, ECO:0007744|PDB:2F9V, ECO:0007744|PDB:2O8M, ECO:0007744|PDB:2OBQ, ECO:0007744|PDB:2OC0, ECO:0007744|PDB:2OC1, ECO:0007744|PDB:2OC7, ECO:0007744|PDB:2OC8, ECO:0007744|PDB:2OIN, ECO:0007744|PDB:2XNI |
| Chain | Residue | Details |
| A | CYS97 | |
| A | CYS99 | |
| B | CYS97 | |
| B | CYS99 |
| site_id | SWS_FT_FI5 |
| Number of Residues | 2 |
| Details | BINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU01166, ECO:0000269|PubMed:21507982, ECO:0007744|PDB:1N1L, ECO:0007744|PDB:1RGQ, ECO:0007744|PDB:2A4R, ECO:0007744|PDB:2F9V, ECO:0007744|PDB:2O8M, ECO:0007744|PDB:2OBQ, ECO:0007744|PDB:2OC0, ECO:0007744|PDB:2OC1, ECO:0007744|PDB:2OC7, ECO:0007744|PDB:2OC8, ECO:0007744|PDB:2OIN, ECO:0007744|PDB:2XNI |
| Chain | Residue | Details |
| A | CYS145 | |
| B | CYS145 |
| site_id | SWS_FT_FI6 |
| Number of Residues | 2 |
| Details | BINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU01166, ECO:0000269|PubMed:21507982 |
| Chain | Residue | Details |
| A | HIS149 | |
| B | HIS149 |
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 |
