1NJU
Complex structure of HCMV Protease and a peptidomimetic inhibitor
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0004252 | molecular_function | serine-type endopeptidase activity |
| A | 0006508 | biological_process | proteolysis |
| B | 0004252 | molecular_function | serine-type endopeptidase activity |
| B | 0006508 | biological_process | proteolysis |
| C | 0004252 | molecular_function | serine-type endopeptidase activity |
| C | 0006508 | biological_process | proteolysis |
| D | 0004252 | molecular_function | serine-type endopeptidase activity |
| D | 0006508 | biological_process | proteolysis |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE 0FP A 260 |
| Chain | Residue |
| A | GLU31 |
| A | CYS161 |
| A | VAL163 |
| A | GLY164 |
| A | ARG165 |
| A | ARG166 |
| A | ILE231 |
| A | ASN62 |
| A | HIS63 |
| A | SER132 |
| A | LEU133 |
| A | SER134 |
| A | SER135 |
| A | ARG136 |
| A | ARG137 |
| site_id | AC2 |
| Number of Residues | 16 |
| Details | BINDING SITE FOR RESIDUE 0FP B 560 |
| Chain | Residue |
| B | GLU331 |
| B | ASN362 |
| B | HIS363 |
| B | SER432 |
| B | LEU433 |
| B | SER434 |
| B | SER435 |
| B | ARG436 |
| B | ARG437 |
| B | LYS456 |
| B | CYS461 |
| B | VAL463 |
| B | GLY464 |
| B | ARG465 |
| B | ARG466 |
| B | ILE531 |
| site_id | AC3 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE 0FP C 1260 |
| Chain | Residue |
| C | GLU1031 |
| C | ASN1062 |
| C | HIS1063 |
| C | SER1132 |
| C | LEU1133 |
| C | SER1134 |
| C | SER1135 |
| C | ARG1136 |
| C | ARG1137 |
| C | LYS1156 |
| C | CYS1161 |
| C | VAL1163 |
| C | GLY1164 |
| C | ARG1165 |
| C | ILE1231 |
| site_id | AC4 |
| Number of Residues | 17 |
| Details | BINDING SITE FOR RESIDUE 0FP D 1560 |
| Chain | Residue |
| D | GLU1331 |
| D | HIS1363 |
| D | SER1432 |
| D | LEU1433 |
| D | SER1434 |
| D | SER1435 |
| D | ARG1436 |
| D | ARG1437 |
| D | ARG1437 |
| D | ASP1439 |
| D | LYS1456 |
| D | CYS1461 |
| D | VAL1463 |
| D | GLY1464 |
| D | ARG1465 |
| D | ARG1466 |
| D | ILE1531 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 8 |
| Details | Active site: {"description":"Charge relay system","evidences":[{"source":"HAMAP-Rule","id":"MF_04008","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"8805706","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| Number of Residues | 4 |
| Details | Active site: {"description":"Charge relay system","evidences":[{"source":"HAMAP-Rule","id":"MF_04008","evidenceCode":"ECO:0000255"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 1 |
| Details | Site: {"description":"Cleavage; by assemblin; Cryptic site","evidences":[{"source":"PubMed","id":"12163586","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
Catalytic Information from CSA
| site_id | CSA1 |
| Number of Residues | 4 |
| Details | Annotated By Reference To The Literature 1nkk |
| Chain | Residue | Details |
| A | HIS157 | |
| A | HIS63 | |
| A | ARG165 | |
| A | SER132 |
| site_id | CSA2 |
| Number of Residues | 4 |
| Details | Annotated By Reference To The Literature 1nkk |
| Chain | Residue | Details |
| B | ARG465 | |
| B | SER432 | |
| B | HIS363 | |
| B | HIS457 |
| site_id | CSA3 |
| Number of Residues | 4 |
| Details | Annotated By Reference To The Literature 1nkk |
| Chain | Residue | Details |
| C | HIS1157 | |
| C | SER1132 | |
| C | ARG1165 | |
| C | HIS1063 |
| site_id | CSA4 |
| Number of Residues | 4 |
| Details | Annotated By Reference To The Literature 1nkk |
| Chain | Residue | Details |
| D | HIS1457 | |
| D | ARG1465 | |
| D | HIS1363 | |
| D | SER1432 |
| site_id | MCSA1 |
| Number of Residues | 6 |
| Details | M-CSA 238 |
| Chain | Residue | Details |
| A | HIS63 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| A | SER132 | covalently attached, hydrogen bond acceptor, hydrogen bond donor, nucleofuge, nucleophile, proton acceptor, proton donor |
| A | SER134 | hydrogen bond donor, increase acidity, increase basicity |
| A | HIS157 | electrostatic stabiliser, hydrogen bond acceptor, increase acidity, increase basicity |
| A | ARG165 | electrostatic stabiliser, hydrogen bond donor |
| A | ARG166 | electrostatic stabiliser, hydrogen bond donor |
| site_id | MCSA2 |
| Number of Residues | 6 |
| Details | M-CSA 238 |
| Chain | Residue | Details |
| B | HIS363 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| B | SER432 | covalently attached, hydrogen bond acceptor, hydrogen bond donor, nucleofuge, nucleophile, proton acceptor, proton donor |
| B | SER434 | hydrogen bond donor, increase acidity, increase basicity |
| B | HIS457 | electrostatic stabiliser, hydrogen bond acceptor, increase acidity, increase basicity |
| B | ARG465 | electrostatic stabiliser, hydrogen bond donor |
| B | ARG466 | electrostatic stabiliser, hydrogen bond donor |
| site_id | MCSA3 |
| Number of Residues | 6 |
| Details | M-CSA 238 |
| Chain | Residue | Details |
| C | HIS1063 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| C | SER1132 | covalently attached, hydrogen bond acceptor, hydrogen bond donor, nucleofuge, nucleophile, proton acceptor, proton donor |
| C | SER1134 | hydrogen bond donor, increase acidity, increase basicity |
| C | HIS1157 | electrostatic stabiliser, hydrogen bond acceptor, increase acidity, increase basicity |
| C | ARG1165 | electrostatic stabiliser, hydrogen bond donor |
| C | ARG1166 | electrostatic stabiliser, hydrogen bond donor |
| site_id | MCSA4 |
| Number of Residues | 6 |
| Details | M-CSA 238 |
| Chain | Residue | Details |
| D | HIS1363 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| D | SER1432 | covalently attached, hydrogen bond acceptor, hydrogen bond donor, nucleofuge, nucleophile, proton acceptor, proton donor |
| D | SER1434 | hydrogen bond donor, increase acidity, increase basicity |
| D | HIS1457 | electrostatic stabiliser, hydrogen bond acceptor, increase acidity, increase basicity |
| D | ARG1465 | electrostatic stabiliser, hydrogen bond donor |
| D | ARG1466 | electrostatic stabiliser, hydrogen bond donor |
