1NKK
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 | 14 |
| Details | BINDING SITE FOR CHAIN E OF PEPTIDOMIMETIC INHIBITOR |
| Chain | Residue |
| A | ARG31 |
| A | GLY164 |
| A | ARG165 |
| A | HOH2051 |
| A | HOH2246 |
| E | HOH2138 |
| A | HIS63 |
| A | SER132 |
| A | LEU133 |
| A | SER134 |
| A | SER135 |
| A | ARG136 |
| A | ARG137 |
| A | CYS161 |
| site_id | AC2 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR CHAIN F OF PEPTIDOMIMETIC INHIBITOR |
| Chain | Residue |
| B | ARG331 |
| B | HIS363 |
| B | SER432 |
| B | LEU433 |
| B | SER434 |
| B | SER435 |
| B | ARG436 |
| B | ARG437 |
| B | VAL463 |
| B | GLY464 |
| B | ARG465 |
| B | ARG466 |
| B | HOH2092 |
| F | HOH2022 |
| F | HOH2109 |
| site_id | AC3 |
| Number of Residues | 14 |
| Details | BINDING SITE FOR CHAIN G OF PEPTIDOMIMETIC INHIBITOR |
| Chain | Residue |
| C | ARG1031 |
| C | HIS1063 |
| C | SER1132 |
| C | LEU1133 |
| C | SER1134 |
| C | SER1135 |
| C | ARG1136 |
| C | ARG1137 |
| C | CYS1161 |
| C | GLY1164 |
| C | ARG1165 |
| C | HOH2098 |
| C | HOH2127 |
| G | HOH2073 |
| site_id | AC4 |
| Number of Residues | 16 |
| Details | BINDING SITE FOR CHAIN H OF PEPTIDOMIMETIC INHIBITOR |
| Chain | Residue |
| D | ARG1331 |
| D | HIS1363 |
| D | LEU1431 |
| D | SER1432 |
| D | LEU1433 |
| D | SER1434 |
| D | SER1435 |
| D | ARG1436 |
| D | ARG1437 |
| D | GLY1464 |
| D | ARG1465 |
| D | ARG1466 |
| D | HOH2052 |
| D | HOH2057 |
| D | HOH2234 |
| H | HOH2151 |
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 | a catalytic site defined by CSA, PubMed 8230459, 8805708, 7929296, 12549906, 8805707, 11371196 |
| Chain | Residue | Details |
| A | ARG165 | |
| A | HIS63 | |
| A | HIS157 | |
| A | SER132 |
| site_id | CSA2 |
| Number of Residues | 4 |
| Details | a catalytic site defined by CSA, PubMed 8230459, 8805708, 7929296, 12549906, 8805707, 11371196 |
| Chain | Residue | Details |
| B | ARG465 | |
| B | SER432 | |
| B | HIS363 | |
| B | HIS457 |
| site_id | CSA3 |
| Number of Residues | 4 |
| Details | a catalytic site defined by CSA, PubMed 8230459, 8805708, 7929296, 12549906, 8805707, 11371196 |
| Chain | Residue | Details |
| C | HIS1157 | |
| C | SER1132 | |
| C | ARG1165 | |
| C | HIS1063 |
| site_id | CSA4 |
| Number of Residues | 4 |
| Details | a catalytic site defined by CSA, PubMed 8230459, 8805708, 7929296, 12549906, 8805707, 11371196 |
| 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 |
