5D3Z
Crystal structure of the thioesterase domain of deoxyerythronolide B synthase in complex with a small phosphonate inhibitor
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0009058 | biological_process | biosynthetic process |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 6 |
| Details | binding site for residue 57H A 301 |
| Chain | Residue |
| A | SER142 |
| A | ALA143 |
| A | HIS259 |
| A | 1PE302 |
| A | HOH439 |
| A | HOH539 |
| site_id | AC2 |
| Number of Residues | 8 |
| Details | binding site for residue 1PE A 302 |
| Chain | Residue |
| A | HIS141 |
| A | THR195 |
| A | 57H301 |
| A | HOH404 |
| A | HOH466 |
| A | ILE79 |
| A | HIS83 |
| A | GLU84 |
| site_id | AC3 |
| Number of Residues | 5 |
| Details | binding site for residue CA A 303 |
| Chain | Residue |
| A | VAL27 |
| A | ASP49 |
| A | HOH416 |
| A | HOH523 |
| A | HOH563 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 1 |
| Details | Active site: {"description":"Nucleophile; for thioesterase activity","evidences":[{"source":"UniProtKB","id":"Q9ZGI2","evidenceCode":"ECO:0000250"},{"source":"PubMed","id":"11752428","evidenceCode":"ECO:0000305"},{"source":"PubMed","id":"26592346","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| Number of Residues | 1 |
| Details | Active site: {"description":"Proton acceptor; for thioesterase activity","evidences":[{"source":"UniProtKB","id":"Q9ZGI2","evidenceCode":"ECO:0000250"},{"source":"PubMed","id":"11752428","evidenceCode":"ECO:0000305"},{"source":"PubMed","id":"26592346","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 1 |
| Details | Binding site: {"evidences":[{"source":"UniProtKB","id":"Q9ZGI2","evidenceCode":"ECO:0000250"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI4 |
| Number of Residues | 2 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"26592346","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
Catalytic Information from CSA
| site_id | MCSA1 |
| Number of Residues | 4 |
| Details | M-CSA 602 |
| Chain | Residue | Details |
| A | SER142 | covalently attached, nucleofuge, nucleophile, proton acceptor, proton donor |
| A | ALA143 | electrostatic stabiliser |
| A | ASP169 | electrostatic stabiliser, modifies pKa |
| A | HIS259 | proton acceptor, proton donor |
