3F6E
Crystal structure of benzoylformate decarboxylase in complex with the pyridyl inhibitor 3-PKB
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| X | 0000287 | molecular_function | magnesium ion binding |
| X | 0003824 | molecular_function | catalytic activity |
| X | 0009056 | biological_process | catabolic process |
| X | 0016831 | molecular_function | carboxy-lyase activity |
| X | 0018924 | biological_process | mandelate metabolic process |
| X | 0019596 | biological_process | mandelate catabolic process |
| X | 0019752 | biological_process | carboxylic acid metabolic process |
| X | 0030976 | molecular_function | thiamine pyrophosphate binding |
| X | 0046872 | molecular_function | metal ion binding |
| X | 0050695 | molecular_function | benzoylformate decarboxylase activity |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MG X 601 |
| Chain | Residue |
| X | ASP428 |
| X | ASN455 |
| X | THR457 |
| X | HOH527 |
| X | 8PA602 |
| site_id | AC2 |
| Number of Residues | 29 |
| Details | BINDING SITE FOR RESIDUE 8PA X 602 |
| Chain | Residue |
| X | GLU47 |
| X | HIS70 |
| X | ASN77 |
| X | LEU109 |
| X | HIS281 |
| X | GLU375 |
| X | THR377 |
| X | SER378 |
| X | GLY401 |
| X | LEU403 |
| X | GLY427 |
| X | ASP428 |
| X | GLY429 |
| X | SER430 |
| X | TYR433 |
| X | ASN455 |
| X | THR457 |
| X | TYR458 |
| X | GLY459 |
| X | ALA460 |
| X | LEU461 |
| X | PHE464 |
| X | MG601 |
| X | HOH621 |
| X | HOH689 |
| X | ASN23 |
| X | PRO24 |
| X | GLY25 |
| X | SER26 |
Functional Information from PROSITE/UniProt
| site_id | PS00187 |
| Number of Residues | 20 |
| Details | TPP_ENZYMES Thiamine pyrophosphate enzymes signature. IGvqlaePerqvIaViGDGS |
| Chain | Residue | Details |
| X | ILE411-SER430 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 6 |
| Details | BINDING: |
| Chain | Residue | Details |
| X | ASN117 | |
| X | LEU118 | |
| X | ARG120 | |
| X | ASP428 | |
| X | ASN455 | |
| X | THR457 |
Catalytic Information from CSA
| site_id | CSA1 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1bfd |
| Chain | Residue | Details |
| X | GLU28 | |
| X | HIS281 | |
| X | HIS70 |
| site_id | MCSA1 |
| Number of Residues | 7 |
| Details | M-CSA 220 |
| Chain | Residue | Details |
| X | GLY25 | electrostatic stabiliser, hydrogen bond donor |
| X | SER26 | electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor |
| X | GLU28 | electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| X | GLU47 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| X | HIS70 | electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay |
| X | HIS281 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| X | GLY401 | electrostatic stabiliser, hydrogen bond acceptor |
