1RQL
Crystal Structure of Phosponoacetaldehyde Hydrolase Complexed with Magnesium and the Inhibitor Vinyl Sulfonate
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0000287 | molecular_function | magnesium ion binding |
| A | 0003824 | molecular_function | catalytic activity |
| A | 0005829 | cellular_component | cytosol |
| A | 0006281 | biological_process | DNA repair |
| A | 0008967 | molecular_function | phosphoglycolate phosphatase activity |
| 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 | 0003824 | molecular_function | catalytic activity |
| B | 0005829 | cellular_component | cytosol |
| B | 0006281 | biological_process | DNA repair |
| B | 0008967 | molecular_function | phosphoglycolate phosphatase activity |
| 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 |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE MG A 501 |
| Chain | Residue |
| A | ASP12 |
| A | ALA14 |
| A | ASP186 |
| site_id | AC2 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MG B 502 |
| Chain | Residue |
| B | ASP12 |
| B | ALA14 |
| B | ASP186 |
| B | VSO600 |
| B | HOH616 |
| site_id | AC3 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE VSO B 600 |
| Chain | Residue |
| B | TRP13 |
| B | ALA14 |
| B | GLY50 |
| B | THR126 |
| B | GLY127 |
| B | TYR128 |
| B | ARG160 |
| B | MG502 |
| B | HOH616 |
| B | ASP12 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 2 |
| Details | Active site: {"description":"Nucleophile"} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| Number of Residues | 2 |
| Details | Active site: {"description":"Schiff-base intermediate with substrate"} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 6 |
| Details | Binding site: {} |
| Chain | Residue | Details |
Catalytic Information from CSA
| site_id | CSA1 |
| Number of Residues | 5 |
| Details | a catalytic site defined by CSA, PubMed 14670958 |
| Chain | Residue | Details |
| A | MET49 | |
| A | HIS56 | |
| A | LYS53 | |
| A | ALA45 | |
| A | ASP12 |
| site_id | CSA2 |
| Number of Residues | 5 |
| Details | a catalytic site defined by CSA, PubMed 14670958 |
| Chain | Residue | Details |
| B | MET49 | |
| B | HIS56 | |
| B | LYS53 | |
| B | ALA45 | |
| B | ASP12 |
| 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 |
