1FEZ
THE CRYSTAL STRUCTURE OF BACILLUS CEREUS PHOSPHONOACETALDEHYDE HYDROLASE COMPLEXED WITH TUNGSTATE, A PRODUCT ANALOG
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 |
| C | 0000287 | molecular_function | magnesium ion binding |
| C | 0003824 | molecular_function | catalytic activity |
| C | 0005829 | cellular_component | cytosol |
| C | 0006281 | biological_process | DNA repair |
| C | 0008967 | molecular_function | phosphoglycolate phosphatase activity |
| 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 | 0003824 | molecular_function | catalytic activity |
| D | 0005829 | cellular_component | cytosol |
| D | 0006281 | biological_process | DNA repair |
| D | 0008967 | molecular_function | phosphoglycolate phosphatase activity |
| 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 |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE WO4 B 800 |
| Chain | Residue |
| B | ASP12 |
| B | MG802 |
| B | TRP13 |
| B | ALA14 |
| B | THR126 |
| B | GLY127 |
| B | TYR128 |
| B | ARG160 |
| B | HOH405 |
| B | HOH407 |
| site_id | AC2 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE MG A 801 |
| Chain | Residue |
| A | ASP12 |
| A | ALA14 |
| A | ASP186 |
| site_id | AC3 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE MG B 802 |
| Chain | Residue |
| B | ASP12 |
| B | ALA14 |
| B | GLY15 |
| B | ASP186 |
| B | THR187 |
| B | SER209 |
| B | HOH405 |
| B | WO4800 |
| site_id | AC4 |
| Number of Residues | 11 |
| Details | BINDING SITE FOR RESIDUE WO4 D 803 |
| Chain | Residue |
| D | ASP12 |
| D | TRP13 |
| D | ALA14 |
| D | GLY50 |
| D | THR126 |
| D | GLY127 |
| D | TYR128 |
| D | ARG160 |
| D | HOH413 |
| D | HOH415 |
| D | MG805 |
| site_id | AC5 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE MG C 804 |
| Chain | Residue |
| C | ASP12 |
| C | ALA14 |
| C | ASP186 |
| site_id | AC6 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE MG D 805 |
| Chain | Residue |
| D | ASP12 |
| D | ALA14 |
| D | GLY15 |
| D | ASP186 |
| D | THR187 |
| D | SER209 |
| D | HOH413 |
| D | WO4803 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 4 |
| Details | ACT_SITE: Nucleophile |
| Chain | Residue | Details |
| A | VAL9 | |
| B | VAL9 | |
| C | VAL9 | |
| D | VAL9 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 4 |
| Details | ACT_SITE: Schiff-base intermediate with substrate |
| Chain | Residue | Details |
| A | GLY50 | |
| B | GLY50 | |
| C | GLY50 | |
| D | GLY50 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 12 |
| Details | BINDING: |
| Chain | Residue | Details |
| A | VAL9 | |
| D | VAL9 | |
| D | PHE11 | |
| D | LYS183 | |
| A | PHE11 | |
| A | LYS183 | |
| B | VAL9 | |
| B | PHE11 | |
| B | LYS183 | |
| C | VAL9 | |
| C | PHE11 | |
| C | LYS183 |
Catalytic Information from CSA
| site_id | CSA1 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 1lvh |
| Chain | Residue | Details |
| A | THR126 | |
| A | ARG160 |
| site_id | CSA2 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 1lvh |
| Chain | Residue | Details |
| B | THR126 | |
| B | ARG160 |
| site_id | CSA3 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 1lvh |
| Chain | Residue | Details |
| C | THR126 | |
| C | ARG160 |
| site_id | CSA4 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 1lvh |
| Chain | Residue | Details |
| D | THR126 | |
| D | ARG160 |
| site_id | CSA5 |
| Number of Residues | 5 |
| Details | Annotated By Reference To The Literature 1lvh |
| Chain | Residue | Details |
| A | MET49 | |
| A | HIS56 | |
| A | LYS53 | |
| A | ALA45 | |
| A | ASP12 |
| site_id | CSA6 |
| Number of Residues | 5 |
| Details | Annotated By Reference To The Literature 1lvh |
| Chain | Residue | Details |
| B | MET49 | |
| B | HIS56 | |
| B | LYS53 | |
| B | ALA45 | |
| B | ASP12 |
| site_id | CSA7 |
| Number of Residues | 5 |
| Details | Annotated By Reference To The Literature 1lvh |
| Chain | Residue | Details |
| C | MET49 | |
| C | HIS56 | |
| C | LYS53 | |
| C | ALA45 | |
| C | ASP12 |
| site_id | CSA8 |
| Number of Residues | 5 |
| Details | Annotated By Reference To The Literature 1lvh |
| Chain | Residue | Details |
| D | MET49 | |
| D | HIS56 | |
| D | LYS53 | |
| D | ALA45 | |
| D | 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 |
| 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 |
