1NJT
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 | 4 |
| Details | BINDING SITE FOR RESIDUE CL A 257 |
| Chain | Residue |
| A | ASN62 |
| A | CYS161 |
| A | SER162 |
| A | ASN224 |
| site_id | AC2 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE CL B 2 |
| Chain | Residue |
| B | ASN362 |
| B | CYS461 |
| B | SER462 |
| B | ASN524 |
| site_id | AC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE CL C 1 |
| Chain | Residue |
| C | CYS1161 |
| C | SER1162 |
| C | ASN1224 |
| C | ASN1062 |
| site_id | AC4 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE CL D 4 |
| Chain | Residue |
| D | ASN1362 |
| D | CYS1461 |
| D | SER1462 |
| D | ASN1524 |
| site_id | AC5 |
| Number of Residues | 14 |
| Details | BINDING SITE FOR CHAIN E OF PEPTIDOMIMETIC INHIBITOR |
| Chain | Residue |
| A | GLU31 |
| A | HIS63 |
| A | SER132 |
| A | LEU133 |
| A | SER134 |
| A | SER135 |
| A | ARG136 |
| A | ARG137 |
| A | GLY164 |
| A | ARG165 |
| A | ARG166 |
| A | HOH273 |
| A | HOH276 |
| E | HOH245 |
| site_id | AC6 |
| Number of Residues | 13 |
| Details | BINDING SITE FOR CHAIN F OF PEPTIDOMIMETIC INHIBITOR |
| Chain | Residue |
| B | HOH38 |
| B | HOH74 |
| B | GLU331 |
| B | HIS363 |
| B | SER432 |
| B | LEU433 |
| B | SER434 |
| B | SER435 |
| B | ARG436 |
| B | ARG437 |
| B | GLY464 |
| B | ARG465 |
| F | HOH98 |
| site_id | AC7 |
| Number of Residues | 12 |
| Details | BINDING SITE FOR CHAIN G OF PEPTIDOMIMETIC INHIBITOR |
| Chain | Residue |
| C | HOH244 |
| C | GLU1031 |
| C | HIS1063 |
| C | SER1132 |
| C | LEU1133 |
| C | SER1134 |
| C | SER1135 |
| C | ARG1136 |
| C | ARG1137 |
| C | GLY1164 |
| C | ARG1165 |
| G | HOH97 |
| site_id | AC8 |
| Number of Residues | 12 |
| Details | BINDING SITE FOR CHAIN H OF PEPTIDOMIMETIC INHIBITOR |
| Chain | Residue |
| D | HOH70 |
| D | GLU1331 |
| D | HIS1363 |
| D | SER1432 |
| D | LEU1433 |
| D | SER1434 |
| D | SER1435 |
| D | ARG1436 |
| D | ARG1437 |
| D | GLY1464 |
| D | ARG1465 |
| H | HOH140 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 12 |
| Details | ACT_SITE: Charge relay system => ECO:0000255|HAMAP-Rule:MF_04008 |
| Chain | Residue | Details |
| A | HIS63 | |
| D | HIS1363 | |
| D | SER1432 | |
| D | HIS1457 | |
| A | SER132 | |
| A | HIS157 | |
| B | HIS363 | |
| B | SER432 | |
| B | HIS457 | |
| C | HIS1063 | |
| C | SER1132 | |
| C | HIS1157 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 4 |
| Details | SITE: Cleavage; by assemblin; Release site => ECO:0000255|HAMAP-Rule:MF_04008 |
| Chain | Residue | Details |
| A | ALA256 | |
| B | ALA556 | |
| C | ALA1256 | |
| D | ALA1556 |
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 |
