PDB Entry (2gzs) |
||
| ||
PDB ID: 2gzs | Resolution: 1.4 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 16922493 | DOI: 10.1021/bi060950i | |
Protein |
|
Protein Name: Catecholate siderophore esterase IroE | |
Uniprot ID/ACC: Q6KD95 (Q6KD95_ECOLX) | Organism: Escherichia coli |
Gene Symbol: iroE | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
||
Ligand Name: DIISOPROPYL PHOSPHATE | ||
Canonical SMILES: CC(C)OP(O)(=O)OC(C)C | ||
Standard InChI: InChI=1S/C6H15O4P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3,(H,7,8) | ||
HET Code: DFP | PubChem: 74162 | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C6H15O4P | Mol. Weight: 182.0708 | logP: 1.9368 |
HBD: 1 | HBA: 3 | |
#Rotatable Bonds: 4 | TPSA: 55.76 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Phosphorylation | SER 189 | A | 25.33 | - | Phosphate |
Binding Affinity |
||
- |