4TYD
Structure-based design of a novel series of azetidine inhibitors of the hepatitis C virus NS3/4A serine protease
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0006508 | biological_process | proteolysis |
| A | 0008233 | molecular_function | peptidase activity |
| A | 0008236 | molecular_function | serine-type peptidase activity |
| A | 0016020 | cellular_component | membrane |
| A | 0016787 | molecular_function | hydrolase activity |
| A | 0019062 | biological_process | virion attachment to host cell |
| A | 0019087 | biological_process | transformation of host cell by virus |
| A | 0033644 | cellular_component | host cell membrane |
| A | 0044423 | cellular_component | virion component |
| A | 0046718 | biological_process | symbiont entry into host cell |
| A | 0046872 | molecular_function | metal ion binding |
| B | 0006508 | biological_process | proteolysis |
| B | 0008233 | molecular_function | peptidase activity |
| B | 0008236 | molecular_function | serine-type peptidase activity |
| B | 0016020 | cellular_component | membrane |
| B | 0016787 | molecular_function | hydrolase activity |
| B | 0019062 | biological_process | virion attachment to host cell |
| B | 0019087 | biological_process | transformation of host cell by virus |
| B | 0033644 | cellular_component | host cell membrane |
| B | 0044423 | cellular_component | virion component |
| B | 0046718 | biological_process | symbiont entry into host cell |
| B | 0046872 | molecular_function | metal ion binding |
| C | 0006508 | biological_process | proteolysis |
| C | 0008233 | molecular_function | peptidase activity |
| C | 0008236 | molecular_function | serine-type peptidase activity |
| C | 0016020 | cellular_component | membrane |
| C | 0016787 | molecular_function | hydrolase activity |
| C | 0019062 | biological_process | virion attachment to host cell |
| C | 0019087 | biological_process | transformation of host cell by virus |
| C | 0033644 | cellular_component | host cell membrane |
| C | 0044423 | cellular_component | virion component |
| C | 0046718 | biological_process | symbiont entry into host cell |
| C | 0046872 | molecular_function | metal ion binding |
| D | 0006508 | biological_process | proteolysis |
| D | 0008233 | molecular_function | peptidase activity |
| D | 0008236 | molecular_function | serine-type peptidase activity |
| D | 0016020 | cellular_component | membrane |
| D | 0016787 | molecular_function | hydrolase activity |
| D | 0019062 | biological_process | virion attachment to host cell |
| D | 0019087 | biological_process | transformation of host cell by virus |
| D | 0033644 | cellular_component | host cell membrane |
| D | 0044423 | cellular_component | virion component |
| D | 0046718 | biological_process | symbiont entry into host cell |
| D | 0046872 | molecular_function | metal ion binding |
| E | 0006508 | biological_process | proteolysis |
| E | 0008233 | molecular_function | peptidase activity |
| E | 0008236 | molecular_function | serine-type peptidase activity |
| E | 0016020 | cellular_component | membrane |
| E | 0016787 | molecular_function | hydrolase activity |
| E | 0019062 | biological_process | virion attachment to host cell |
| E | 0019087 | biological_process | transformation of host cell by virus |
| E | 0033644 | cellular_component | host cell membrane |
| E | 0044423 | cellular_component | virion component |
| E | 0046718 | biological_process | symbiont entry into host cell |
| E | 0046872 | molecular_function | metal ion binding |
| F | 0006508 | biological_process | proteolysis |
| F | 0008233 | molecular_function | peptidase activity |
| F | 0008236 | molecular_function | serine-type peptidase activity |
| F | 0016020 | cellular_component | membrane |
| F | 0016787 | molecular_function | hydrolase activity |
| F | 0019062 | biological_process | virion attachment to host cell |
| F | 0019087 | biological_process | transformation of host cell by virus |
| F | 0033644 | cellular_component | host cell membrane |
| F | 0044423 | cellular_component | virion component |
| F | 0046718 | biological_process | symbiont entry into host cell |
| F | 0046872 | molecular_function | metal ion binding |
| G | 0006508 | biological_process | proteolysis |
| G | 0008233 | molecular_function | peptidase activity |
| G | 0008236 | molecular_function | serine-type peptidase activity |
| G | 0016020 | cellular_component | membrane |
| G | 0016787 | molecular_function | hydrolase activity |
| G | 0019062 | biological_process | virion attachment to host cell |
| G | 0019087 | biological_process | transformation of host cell by virus |
| G | 0033644 | cellular_component | host cell membrane |
| G | 0044423 | cellular_component | virion component |
| G | 0046718 | biological_process | symbiont entry into host cell |
| G | 0046872 | molecular_function | metal ion binding |
| H | 0006508 | biological_process | proteolysis |
| H | 0008233 | molecular_function | peptidase activity |
| H | 0008236 | molecular_function | serine-type peptidase activity |
| H | 0016020 | cellular_component | membrane |
| H | 0016787 | molecular_function | hydrolase activity |
| H | 0019062 | biological_process | virion attachment to host cell |
| H | 0019087 | biological_process | transformation of host cell by virus |
| H | 0033644 | cellular_component | host cell membrane |
| H | 0044423 | cellular_component | virion component |
| H | 0046718 | biological_process | symbiont entry into host cell |
| H | 0046872 | molecular_function | metal ion binding |
| J | 0006508 | biological_process | proteolysis |
| J | 0008233 | molecular_function | peptidase activity |
| J | 0008236 | molecular_function | serine-type peptidase activity |
| J | 0016020 | cellular_component | membrane |
| J | 0016787 | molecular_function | hydrolase activity |
| J | 0019062 | biological_process | virion attachment to host cell |
| J | 0019087 | biological_process | transformation of host cell by virus |
| J | 0033644 | cellular_component | host cell membrane |
| J | 0044423 | cellular_component | virion component |
| J | 0046718 | biological_process | symbiont entry into host cell |
| J | 0046872 | molecular_function | metal ion binding |
| K | 0006508 | biological_process | proteolysis |
| K | 0008233 | molecular_function | peptidase activity |
| K | 0008236 | molecular_function | serine-type peptidase activity |
| K | 0016020 | cellular_component | membrane |
| K | 0016787 | molecular_function | hydrolase activity |
| K | 0019062 | biological_process | virion attachment to host cell |
| K | 0019087 | biological_process | transformation of host cell by virus |
| K | 0033644 | cellular_component | host cell membrane |
| K | 0044423 | cellular_component | virion component |
| K | 0046718 | biological_process | symbiont entry into host cell |
| K | 0046872 | molecular_function | metal ion binding |
| L | 0006508 | biological_process | proteolysis |
| L | 0008233 | molecular_function | peptidase activity |
| L | 0008236 | molecular_function | serine-type peptidase activity |
| L | 0016020 | cellular_component | membrane |
| L | 0016787 | molecular_function | hydrolase activity |
| L | 0019062 | biological_process | virion attachment to host cell |
| L | 0019087 | biological_process | transformation of host cell by virus |
| L | 0033644 | cellular_component | host cell membrane |
| L | 0044423 | cellular_component | virion component |
| L | 0046718 | biological_process | symbiont entry into host cell |
| L | 0046872 | molecular_function | metal ion binding |
| M | 0006508 | biological_process | proteolysis |
| M | 0008233 | molecular_function | peptidase activity |
| M | 0008236 | molecular_function | serine-type peptidase activity |
| M | 0016020 | cellular_component | membrane |
| M | 0016787 | molecular_function | hydrolase activity |
| M | 0019062 | biological_process | virion attachment to host cell |
| M | 0019087 | biological_process | transformation of host cell by virus |
| M | 0033644 | cellular_component | host cell membrane |
| M | 0044423 | cellular_component | virion component |
| M | 0046718 | biological_process | symbiont entry into host cell |
| M | 0046872 | molecular_function | metal ion binding |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 4 |
| Details | binding site for residue ZN A 301 |
| Chain | Residue |
| A | CYS97 |
| A | CYS99 |
| A | CYS145 |
| A | HIS149 |
| site_id | AC2 |
| Number of Residues | 22 |
| Details | binding site for residue 3EO A 302 |
| Chain | Residue |
| A | VAL78 |
| A | ASP81 |
| A | VAL132 |
| A | LYS136 |
| A | GLY137 |
| A | SER138 |
| A | SER139 |
| A | PHE154 |
| A | ARG155 |
| A | ALA156 |
| A | ALA157 |
| A | ASP168 |
| D | HIS110 |
| D | PRO131 |
| D | VAL132 |
| D | SER133 |
| D | TYR134 |
| A | SER42 |
| A | PHE43 |
| A | TYR56 |
| A | HIS57 |
| A | GLY58 |
| site_id | AC3 |
| Number of Residues | 2 |
| Details | binding site for residue CL A 303 |
| Chain | Residue |
| A | CYS159 |
| A | GLY162 |
| site_id | AC4 |
| Number of Residues | 5 |
| Details | binding site for residue ZN B 301 |
| Chain | Residue |
| B | CYS97 |
| B | THR98 |
| B | CYS99 |
| B | CYS145 |
| B | HIS149 |
| site_id | AC5 |
| Number of Residues | 24 |
| Details | binding site for residue 3EO B 302 |
| Chain | Residue |
| B | GLN41 |
| B | SER42 |
| B | PHE43 |
| B | TYR56 |
| B | HIS57 |
| B | VAL78 |
| B | ASP81 |
| B | VAL132 |
| B | LEU135 |
| B | LYS136 |
| B | GLY137 |
| B | SER138 |
| B | SER139 |
| B | PHE154 |
| B | ARG155 |
| B | ALA156 |
| B | ALA157 |
| B | CYS159 |
| B | ASP168 |
| E | HIS110 |
| E | PRO131 |
| E | VAL132 |
| E | SER133 |
| E | TYR134 |
| site_id | AC6 |
| Number of Residues | 1 |
| Details | binding site for residue CL B 303 |
| Chain | Residue |
| J | GLU32 |
| site_id | AC7 |
| Number of Residues | 3 |
| Details | binding site for residue ZN C 301 |
| Chain | Residue |
| C | CYS97 |
| C | CYS99 |
| C | CYS145 |
| site_id | AC8 |
| Number of Residues | 21 |
| Details | binding site for residue 3EO C 302 |
| Chain | Residue |
| B | PRO131 |
| B | VAL132 |
| B | SER133 |
| C | GLN41 |
| C | SER42 |
| C | PHE43 |
| C | TYR56 |
| C | HIS57 |
| C | GLY58 |
| C | VAL78 |
| C | ASP81 |
| C | VAL132 |
| C | LYS136 |
| C | GLY137 |
| C | SER139 |
| C | PHE154 |
| C | ARG155 |
| C | ALA156 |
| C | ALA157 |
| C | CYS159 |
| C | ASP168 |
| site_id | AC9 |
| Number of Residues | 1 |
| Details | binding site for residue CL C 303 |
| Chain | Residue |
| C | SER133 |
| site_id | AD1 |
| Number of Residues | 1 |
| Details | binding site for residue CL C 304 |
| Chain | Residue |
| C | ASP112 |
| site_id | AD2 |
| Number of Residues | 5 |
| Details | binding site for residue ZN D 301 |
| Chain | Residue |
| D | CYS97 |
| D | THR98 |
| D | CYS99 |
| D | CYS145 |
| D | HIS149 |
| site_id | AD3 |
| Number of Residues | 19 |
| Details | binding site for residue 3EO D 302 |
| Chain | Residue |
| D | PHE154 |
| D | ARG155 |
| D | ALA156 |
| D | ALA157 |
| D | ASP168 |
| F | HIS110 |
| F | VAL132 |
| F | SER133 |
| F | TYR134 |
| D | GLN41 |
| D | SER42 |
| D | PHE43 |
| D | HIS57 |
| D | GLY58 |
| D | ASP81 |
| D | VAL132 |
| D | LYS136 |
| D | GLY137 |
| D | SER139 |
| site_id | AD4 |
| Number of Residues | 3 |
| Details | binding site for residue ZN E 301 |
| Chain | Residue |
| E | CYS97 |
| E | CYS99 |
| E | CYS145 |
| site_id | AD5 |
| Number of Residues | 24 |
| Details | binding site for residue 3EO E 302 |
| Chain | Residue |
| C | HIS110 |
| C | PRO131 |
| C | VAL132 |
| C | SER133 |
| C | TYR134 |
| E | GLN41 |
| E | PHE43 |
| E | TYR56 |
| E | HIS57 |
| E | VAL78 |
| E | ASP79 |
| E | ASP81 |
| E | VAL132 |
| E | LEU135 |
| E | LYS136 |
| E | GLY137 |
| E | SER138 |
| E | SER139 |
| E | PHE154 |
| E | ARG155 |
| E | ALA156 |
| E | ALA157 |
| E | CYS159 |
| E | ASP168 |
| site_id | AD6 |
| Number of Residues | 1 |
| Details | binding site for residue CL E 304 |
| Chain | Residue |
| E | ASP112 |
| site_id | AD7 |
| Number of Residues | 5 |
| Details | binding site for residue ZN F 301 |
| Chain | Residue |
| F | CYS97 |
| F | THR98 |
| F | CYS99 |
| F | CYS145 |
| F | HIS149 |
| site_id | AD8 |
| Number of Residues | 19 |
| Details | binding site for residue 3EO F 302 |
| Chain | Residue |
| A | PRO131 |
| A | VAL132 |
| A | SER133 |
| A | TYR134 |
| F | PHE43 |
| F | TYR56 |
| F | HIS57 |
| F | GLY58 |
| F | VAL78 |
| F | ASP81 |
| F | LYS136 |
| F | GLY137 |
| F | SER138 |
| F | SER139 |
| F | PHE154 |
| F | ARG155 |
| F | ALA156 |
| F | ALA157 |
| F | ASP168 |
| site_id | AD9 |
| Number of Residues | 3 |
| Details | binding site for residue CL F 303 |
| Chain | Residue |
| F | GLY12 |
| F | LEU14 |
| F | GLY15 |
| site_id | AE1 |
| Number of Residues | 1 |
| Details | binding site for residue CL F 304 |
| Chain | Residue |
| F | ASP112 |
| site_id | AE2 |
| Number of Residues | 3 |
| Details | binding site for residue ZN G 301 |
| Chain | Residue |
| G | CYS97 |
| G | CYS99 |
| G | CYS145 |
| site_id | AE3 |
| Number of Residues | 23 |
| Details | binding site for residue 3EO G 302 |
| Chain | Residue |
| G | TYR56 |
| G | HIS57 |
| G | VAL78 |
| G | ASP79 |
| G | ASP81 |
| G | VAL132 |
| G | LEU135 |
| G | LYS136 |
| G | GLY137 |
| G | SER138 |
| G | SER139 |
| G | PHE154 |
| G | ARG155 |
| G | ALA156 |
| G | ALA157 |
| G | CYS159 |
| G | ASP168 |
| M | HIS110 |
| M | PRO131 |
| M | VAL132 |
| M | SER133 |
| M | TYR134 |
| M | GLY162 |
| site_id | AE4 |
| Number of Residues | 4 |
| Details | binding site for residue ZN H 301 |
| Chain | Residue |
| H | CYS97 |
| H | THR98 |
| H | CYS99 |
| H | CYS145 |
| site_id | AE5 |
| Number of Residues | 22 |
| Details | binding site for residue 3EO H 302 |
| Chain | Residue |
| G | PRO131 |
| G | VAL132 |
| G | SER133 |
| G | TYR134 |
| H | GLN41 |
| H | SER42 |
| H | PHE43 |
| H | TYR56 |
| H | HIS57 |
| H | VAL78 |
| H | ASP81 |
| H | VAL132 |
| H | LEU135 |
| H | LYS136 |
| H | GLY137 |
| H | SER138 |
| H | SER139 |
| H | PHE154 |
| H | ARG155 |
| H | ALA156 |
| H | ALA157 |
| H | CYS159 |
| site_id | AE6 |
| Number of Residues | 1 |
| Details | binding site for residue CL H 303 |
| Chain | Residue |
| H | LYS136 |
| site_id | AE7 |
| Number of Residues | 5 |
| Details | binding site for residue ZN J 301 |
| Chain | Residue |
| J | CYS97 |
| J | THR98 |
| J | CYS99 |
| J | CYS145 |
| J | HIS149 |
| site_id | AE8 |
| Number of Residues | 22 |
| Details | binding site for residue 3EO J 302 |
| Chain | Residue |
| J | GLN41 |
| J | SER42 |
| J | PHE43 |
| J | TYR56 |
| J | HIS57 |
| J | GLY58 |
| J | VAL78 |
| J | ASP79 |
| J | ASP81 |
| J | VAL132 |
| J | LYS136 |
| J | GLY137 |
| J | SER139 |
| J | PHE154 |
| J | ARG155 |
| J | ALA156 |
| J | ALA157 |
| J | CYS159 |
| L | PRO131 |
| L | VAL132 |
| L | SER133 |
| L | TYR134 |
| site_id | AE9 |
| Number of Residues | 3 |
| Details | binding site for residue ZN K 301 |
| Chain | Residue |
| K | CYS97 |
| K | CYS99 |
| K | CYS145 |
| site_id | AF1 |
| Number of Residues | 22 |
| Details | binding site for residue 3EO K 302 |
| Chain | Residue |
| J | PRO131 |
| J | VAL132 |
| J | SER133 |
| J | TYR134 |
| K | SER42 |
| K | PHE43 |
| K | TYR56 |
| K | HIS57 |
| K | GLY58 |
| K | VAL78 |
| K | ASP81 |
| K | VAL132 |
| K | LEU135 |
| K | LYS136 |
| K | GLY137 |
| K | SER139 |
| K | PHE154 |
| K | ARG155 |
| K | ALA156 |
| K | ALA157 |
| K | CYS159 |
| K | ASP168 |
| site_id | AF2 |
| Number of Residues | 4 |
| Details | binding site for residue ZN L 301 |
| Chain | Residue |
| L | CYS97 |
| L | THR98 |
| L | CYS99 |
| L | CYS145 |
| site_id | AF3 |
| Number of Residues | 22 |
| Details | binding site for residue 3EO L 302 |
| Chain | Residue |
| K | PRO131 |
| K | VAL132 |
| K | SER133 |
| K | TYR134 |
| L | GLN41 |
| L | SER42 |
| L | PHE43 |
| L | TYR56 |
| L | HIS57 |
| L | GLY58 |
| L | ASP81 |
| L | VAL132 |
| L | LYS136 |
| L | GLY137 |
| L | SER138 |
| L | SER139 |
| L | PHE154 |
| L | ARG155 |
| L | ALA156 |
| L | ALA157 |
| L | CYS159 |
| L | ASP168 |
| site_id | AF4 |
| Number of Residues | 4 |
| Details | binding site for residue ZN M 301 |
| Chain | Residue |
| M | CYS97 |
| M | THR98 |
| M | CYS99 |
| M | CYS145 |
| site_id | AF5 |
| Number of Residues | 24 |
| Details | binding site for residue 3EO M 302 |
| Chain | Residue |
| H | PRO131 |
| H | VAL132 |
| H | SER133 |
| H | TYR134 |
| M | GLN41 |
| M | SER42 |
| M | PHE43 |
| M | TYR56 |
| M | HIS57 |
| M | GLY58 |
| M | VAL78 |
| M | ASP81 |
| M | VAL132 |
| M | LEU135 |
| M | LYS136 |
| M | GLY137 |
| M | SER138 |
| M | SER139 |
| M | PHE154 |
| M | ARG155 |
| M | ALA156 |
| M | ALA157 |
| M | CYS159 |
| M | ASP168 |
