1RDF
G50P mutant of phosphonoacetaldehyde hydrolase in complex with substrate analogue vinyl sulfonate
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0000287 | molecular_function | magnesium ion binding |
| A | 0016787 | molecular_function | hydrolase activity |
| A | 0019700 | biological_process | organic phosphonate catabolic process |
| A | 0046872 | molecular_function | metal ion binding |
| A | 0050194 | molecular_function | phosphonoacetaldehyde hydrolase activity |
| B | 0000287 | molecular_function | magnesium ion binding |
| B | 0016787 | molecular_function | hydrolase activity |
| B | 0019700 | biological_process | organic phosphonate catabolic process |
| B | 0046872 | molecular_function | metal ion binding |
| B | 0050194 | molecular_function | phosphonoacetaldehyde hydrolase activity |
| C | 0000287 | molecular_function | magnesium ion binding |
| C | 0016787 | molecular_function | hydrolase activity |
| C | 0019700 | biological_process | organic phosphonate catabolic process |
| C | 0046872 | molecular_function | metal ion binding |
| C | 0050194 | molecular_function | phosphonoacetaldehyde hydrolase activity |
| D | 0000287 | molecular_function | magnesium ion binding |
| D | 0016787 | molecular_function | hydrolase activity |
| D | 0019700 | biological_process | organic phosphonate catabolic process |
| D | 0046872 | molecular_function | metal ion binding |
| D | 0050194 | molecular_function | phosphonoacetaldehyde hydrolase activity |
| E | 0000287 | molecular_function | magnesium ion binding |
| E | 0016787 | molecular_function | hydrolase activity |
| E | 0019700 | biological_process | organic phosphonate catabolic process |
| E | 0046872 | molecular_function | metal ion binding |
| E | 0050194 | molecular_function | phosphonoacetaldehyde hydrolase activity |
| F | 0000287 | molecular_function | magnesium ion binding |
| F | 0016787 | molecular_function | hydrolase activity |
| F | 0019700 | biological_process | organic phosphonate catabolic process |
| F | 0046872 | molecular_function | metal ion binding |
| F | 0050194 | molecular_function | phosphonoacetaldehyde hydrolase activity |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MG A 501 |
| Chain | Residue |
| A | ASP12 |
| A | ALA14 |
| A | ASP186 |
| A | ESA500 |
| A | HOH541 |
| site_id | AC2 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MG B 501 |
| Chain | Residue |
| B | HOH547 |
| B | ASP12 |
| B | ALA14 |
| B | ASP186 |
| B | ESA500 |
| site_id | AC3 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MG C 501 |
| Chain | Residue |
| C | ASP12 |
| C | ALA14 |
| C | ASP186 |
| C | ESA500 |
| C | HOH539 |
| site_id | AC4 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MG D 501 |
| Chain | Residue |
| D | ASP12 |
| D | ALA14 |
| D | ASP186 |
| D | ESA500 |
| D | HOH522 |
| site_id | AC5 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MG E 501 |
| Chain | Residue |
| E | ASP12 |
| E | ALA14 |
| E | ASP186 |
| E | ASP190 |
| E | ESA500 |
| site_id | AC6 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MG F 501 |
| Chain | Residue |
| F | ASP12 |
| F | ALA14 |
| F | ASP186 |
| F | ESA500 |
| F | HOH502 |
| site_id | AC7 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE ESA A 500 |
| Chain | Residue |
| A | ASP12 |
| A | TRP13 |
| A | ALA14 |
| A | THR126 |
| A | GLY127 |
| A | ARG160 |
| A | MG501 |
| A | HOH541 |
| site_id | AC8 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE ESA B 500 |
| Chain | Residue |
| B | ASP12 |
| B | ALA14 |
| B | THR126 |
| B | GLY127 |
| B | TYR128 |
| B | MG501 |
| B | HOH547 |
| site_id | AC9 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE ESA C 500 |
| Chain | Residue |
| C | ASP12 |
| C | TRP13 |
| C | ALA14 |
| C | THR126 |
| C | GLY127 |
| C | TYR128 |
| C | ARG160 |
| C | MG501 |
| C | HOH521 |
| site_id | BC1 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE ESA D 500 |
| Chain | Residue |
| D | ASP12 |
| D | ALA14 |
| D | THR126 |
| D | GLY127 |
| D | TYR128 |
| D | ARG160 |
| D | MG501 |
| D | HOH522 |
| site_id | BC2 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE ESA E 500 |
| Chain | Residue |
| E | ASP12 |
| E | TRP13 |
| E | ALA14 |
| E | THR126 |
| E | GLY127 |
| E | TYR128 |
| E | ARG160 |
| E | MG501 |
| site_id | BC3 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE ESA F 500 |
| Chain | Residue |
| F | ASP12 |
| F | ALA14 |
| F | CYS22 |
| F | THR126 |
| F | GLY127 |
| F | TYR128 |
| F | ARG160 |
| F | MG501 |
| F | HOH502 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 6 |
| Details | ACT_SITE: Nucleophile |
| Chain | Residue | Details |
| A | ASP12 | |
| B | ASP12 | |
| C | ASP12 | |
| D | ASP12 | |
| E | ASP12 | |
| F | ASP12 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 6 |
| Details | ACT_SITE: Schiff-base intermediate with substrate |
| Chain | Residue | Details |
| A | LYS53 | |
| B | LYS53 | |
| C | LYS53 | |
| D | LYS53 | |
| E | LYS53 | |
| F | LYS53 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 18 |
| Details | BINDING: |
| Chain | Residue | Details |
| A | ASP12 | |
| E | ASP12 | |
| E | ALA14 | |
| E | ASP186 | |
| F | ASP12 | |
| F | ALA14 | |
| F | ASP186 | |
| A | ALA14 | |
| A | ASP186 | |
| B | ASP12 | |
| B | ALA14 | |
| B | ASP186 | |
| C | ASP12 | |
| C | ALA14 | |
| C | ASP186 | |
| D | ASP12 | |
| D | ALA14 | |
| D | ASP186 |
Catalytic Information from CSA
| site_id | MCSA1 |
| Number of Residues | 8 |
| Details | M-CSA 181 |
| Chain | Residue | Details |
| A | ASP12 | hydrogen bond acceptor, metal ligand, nucleofuge, nucleophile |
| A | ALA14 | metal ligand |
| A | ALA45 | electrostatic stabiliser, hydrogen bond acceptor |
| A | MET49 | activator, electrostatic stabiliser, hydrogen bond acceptor |
| A | LYS53 | covalently attached, electron pair acceptor, electron pair donor, hydrogen bond acceptor, hydrogen bond donor, nucleofuge, nucleophile, polar interaction, proton acceptor, proton donor |
| A | HIS56 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| A | ARG160 | electrostatic stabiliser, hydrogen bond donor |
| A | ASP186 | metal ligand |
| site_id | MCSA2 |
| Number of Residues | 8 |
| Details | M-CSA 181 |
| Chain | Residue | Details |
| B | ASP12 | hydrogen bond acceptor, metal ligand, nucleofuge, nucleophile |
| B | ALA14 | metal ligand |
| B | ALA45 | electrostatic stabiliser, hydrogen bond acceptor |
| B | MET49 | activator, electrostatic stabiliser, hydrogen bond acceptor |
| B | LYS53 | covalently attached, electron pair acceptor, electron pair donor, hydrogen bond acceptor, hydrogen bond donor, nucleofuge, nucleophile, polar interaction, proton acceptor, proton donor |
| B | HIS56 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| B | ARG160 | electrostatic stabiliser, hydrogen bond donor |
| B | ASP186 | metal ligand |
| site_id | MCSA3 |
| Number of Residues | 8 |
| Details | M-CSA 181 |
| Chain | Residue | Details |
| C | ASP12 | hydrogen bond acceptor, metal ligand, nucleofuge, nucleophile |
| C | ALA14 | metal ligand |
| C | ALA45 | electrostatic stabiliser, hydrogen bond acceptor |
| C | MET49 | activator, electrostatic stabiliser, hydrogen bond acceptor |
| C | LYS53 | covalently attached, electron pair acceptor, electron pair donor, hydrogen bond acceptor, hydrogen bond donor, nucleofuge, nucleophile, polar interaction, proton acceptor, proton donor |
| C | HIS56 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| C | ARG160 | electrostatic stabiliser, hydrogen bond donor |
| C | ASP186 | metal ligand |
| site_id | MCSA4 |
| Number of Residues | 8 |
| Details | M-CSA 181 |
| Chain | Residue | Details |
| D | ASP12 | hydrogen bond acceptor, metal ligand, nucleofuge, nucleophile |
| D | ALA14 | metal ligand |
| D | ALA45 | electrostatic stabiliser, hydrogen bond acceptor |
| D | MET49 | activator, electrostatic stabiliser, hydrogen bond acceptor |
| D | LYS53 | covalently attached, electron pair acceptor, electron pair donor, hydrogen bond acceptor, hydrogen bond donor, nucleofuge, nucleophile, polar interaction, proton acceptor, proton donor |
| D | HIS56 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| D | ARG160 | electrostatic stabiliser, hydrogen bond donor |
| D | ASP186 | metal ligand |
| site_id | MCSA5 |
| Number of Residues | 8 |
| Details | M-CSA 181 |
| Chain | Residue | Details |
| E | ASP12 | hydrogen bond acceptor, metal ligand, nucleofuge, nucleophile |
| E | ALA14 | metal ligand |
| E | ALA45 | electrostatic stabiliser, hydrogen bond acceptor |
| E | MET49 | activator, electrostatic stabiliser, hydrogen bond acceptor |
| E | LYS53 | covalently attached, electron pair acceptor, electron pair donor, hydrogen bond acceptor, hydrogen bond donor, nucleofuge, nucleophile, polar interaction, proton acceptor, proton donor |
| E | HIS56 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| E | ARG160 | electrostatic stabiliser, hydrogen bond donor |
| E | ASP186 | metal ligand |
| site_id | MCSA6 |
| Number of Residues | 8 |
| Details | M-CSA 181 |
| Chain | Residue | Details |
| F | ASP12 | hydrogen bond acceptor, metal ligand, nucleofuge, nucleophile |
| F | ALA14 | metal ligand |
| F | ALA45 | electrostatic stabiliser, hydrogen bond acceptor |
| F | MET49 | activator, electrostatic stabiliser, hydrogen bond acceptor |
| F | LYS53 | covalently attached, electron pair acceptor, electron pair donor, hydrogen bond acceptor, hydrogen bond donor, nucleofuge, nucleophile, polar interaction, proton acceptor, proton donor |
| F | HIS56 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| F | ARG160 | electrostatic stabiliser, hydrogen bond donor |
| F | ASP186 | metal ligand |
