3UXM
Structure Guided Development of Novel Thymidine Mimetics targeting Pseudomonas aeruginosa Thymidylate Kinase: from Hit to Lead Generation
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0004798 | molecular_function | dTMP kinase activity |
| A | 0005524 | molecular_function | ATP binding |
| A | 0005737 | cellular_component | cytoplasm |
| A | 0005829 | cellular_component | cytosol |
| A | 0006227 | biological_process | dUDP biosynthetic process |
| A | 0006233 | biological_process | dTDP biosynthetic process |
| A | 0006235 | biological_process | dTTP biosynthetic process |
| B | 0004798 | molecular_function | dTMP kinase activity |
| B | 0005524 | molecular_function | ATP binding |
| B | 0005737 | cellular_component | cytoplasm |
| B | 0005829 | cellular_component | cytosol |
| B | 0006227 | biological_process | dUDP biosynthetic process |
| B | 0006233 | biological_process | dTDP biosynthetic process |
| B | 0006235 | biological_process | dTTP biosynthetic process |
| C | 0004798 | molecular_function | dTMP kinase activity |
| C | 0005524 | molecular_function | ATP binding |
| C | 0005737 | cellular_component | cytoplasm |
| C | 0005829 | cellular_component | cytosol |
| C | 0006227 | biological_process | dUDP biosynthetic process |
| C | 0006233 | biological_process | dTDP biosynthetic process |
| C | 0006235 | biological_process | dTTP biosynthetic process |
| D | 0004798 | molecular_function | dTMP kinase activity |
| D | 0005524 | molecular_function | ATP binding |
| D | 0005737 | cellular_component | cytoplasm |
| D | 0005829 | cellular_component | cytosol |
| D | 0006227 | biological_process | dUDP biosynthetic process |
| D | 0006233 | biological_process | dTDP biosynthetic process |
| D | 0006235 | biological_process | dTTP biosynthetic process |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MG A 1 |
| Chain | Residue |
| A | GLU158 |
| A | ASP159 |
| A | HOH259 |
| A | HOH273 |
| A | HOH274 |
| site_id | AC2 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE MG A 213 |
| Chain | Residue |
| A | HOH270 |
| A | HOH278 |
| A | GLU12 |
| A | ASP153 |
| A | GLU156 |
| A | HOH219 |
| site_id | AC3 |
| Number of Residues | 14 |
| Details | BINDING SITE FOR RESIDUE 0DN A 800 |
| Chain | Residue |
| A | GLU12 |
| A | GLU39 |
| A | PRO40 |
| A | ARG50 |
| A | MET70 |
| A | ARG74 |
| A | ARG96 |
| A | ALA100 |
| A | THR101 |
| A | TYR104 |
| A | GLN105 |
| A | PHE155 |
| A | HOH231 |
| A | HOH278 |
| site_id | AC4 |
| Number of Residues | 14 |
| Details | BINDING SITE FOR RESIDUE 0DN B 801 |
| Chain | Residue |
| B | GLU39 |
| B | PRO40 |
| B | ARG50 |
| B | LEU54 |
| B | MET70 |
| B | ARG74 |
| B | ARG96 |
| B | ALA100 |
| B | THR101 |
| B | TYR104 |
| B | GLN105 |
| B | ASP153 |
| B | PHE155 |
| B | HOH280 |
| site_id | AC5 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE MG C 213 |
| Chain | Residue |
| C | GLU158 |
| C | ASP159 |
| C | HOH252 |
| C | HOH340 |
| C | HOH341 |
| D | GLU158 |
| site_id | AC6 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE MG C 214 |
| Chain | Residue |
| C | GLU12 |
| C | GLU156 |
| C | HOH256 |
| C | HOH277 |
| site_id | AC7 |
| Number of Residues | 14 |
| Details | BINDING SITE FOR RESIDUE 0DN C 802 |
| Chain | Residue |
| C | GLU12 |
| C | GLU39 |
| C | PRO40 |
| C | ARG50 |
| C | LEU54 |
| C | MET70 |
| C | ARG74 |
| C | ALA100 |
| C | THR101 |
| C | TYR104 |
| C | GLN105 |
| C | PHE155 |
| C | HOH277 |
| C | HOH301 |
| site_id | AC8 |
| Number of Residues | 12 |
| Details | BINDING SITE FOR RESIDUE 0DN D 803 |
| Chain | Residue |
| D | GLU39 |
| D | PRO40 |
| D | MET70 |
| D | ARG74 |
| D | ARG96 |
| D | ALA100 |
| D | THR101 |
| D | TYR104 |
| D | GLN105 |
| D | ASP153 |
| D | PHE155 |
| D | HOH270 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 14 |
| Details | Binding site: {"evidences":[{"evidenceCode":"ECO:0000255"}]} |
| Chain | Residue | Details |
