4UVE
Discovery of pyrimidine isoxazoles InhA in complex with compound 9
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0004318 | molecular_function | enoyl-[acyl-carrier-protein] reductase (NADH) activity |
| A | 0005504 | molecular_function | fatty acid binding |
| A | 0005886 | cellular_component | plasma membrane |
| A | 0006633 | biological_process | fatty acid biosynthetic process |
| A | 0009274 | cellular_component | peptidoglycan-based cell wall |
| A | 0016491 | molecular_function | oxidoreductase activity |
| A | 0030497 | biological_process | fatty acid elongation |
| A | 0046677 | biological_process | response to antibiotic |
| A | 0050343 | molecular_function | trans-2-enoyl-CoA reductase (NADH) activity |
| A | 0070403 | molecular_function | NAD+ binding |
| A | 0071768 | biological_process | mycolic acid biosynthetic process |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 33 |
| Details | BINDING SITE FOR RESIDUE NAD A 1270 |
| Chain | Residue |
| A | GLY14 |
| A | SER94 |
| A | ILE95 |
| A | GLY96 |
| A | ILE122 |
| A | MET147 |
| A | ASP148 |
| A | PHE149 |
| A | LYS165 |
| A | ALA191 |
| A | GLY192 |
| A | ILE15 |
| A | PRO193 |
| A | ILE194 |
| A | THR196 |
| A | KI51272 |
| A | HOH2022 |
| A | HOH2023 |
| A | HOH2027 |
| A | HOH2107 |
| A | HOH2166 |
| A | HOH2229 |
| A | ILE16 |
| A | HOH2251 |
| A | HOH2301 |
| A | HOH2302 |
| A | HOH2303 |
| A | SER20 |
| A | ILE21 |
| A | PHE41 |
| A | LEU63 |
| A | ASP64 |
| A | VAL65 |
| site_id | AC2 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE MG A 1271 |
| Chain | Residue |
| A | ASP52 |
| A | HOH2304 |
| site_id | AC3 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE KI5 A 1272 |
| Chain | Residue |
| A | GLY96 |
| A | ALA198 |
| A | MET199 |
| A | ILE202 |
| A | NAD1270 |
| A | HOH2251 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 5 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:10336454, ECO:0000269|PubMed:16647717, ECO:0000269|PubMed:7886450, ECO:0007744|PDB:1BVR, ECO:0007744|PDB:1ENY, ECO:0007744|PDB:2AQ8 |
| Chain | Residue | Details |
| A | LYS165 | |
| A | ILE194 | |
| A | SER20 | |
| A | ASP64 | |
| A | ILE95 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 1 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:10336454 |
| Chain | Residue | Details |
| A | TYR158 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 1 |
| Details | SITE: May act as an intermediate that passes the hydride ion from NADH to the substrate => ECO:0000305|PubMed:10336454 |
| Chain | Residue | Details |
| A | PHE149 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 1 |
| Details | SITE: Transition state stabilizer => ECO:0000305|PubMed:10521269 |
| Chain | Residue | Details |
| A | TYR158 |
| site_id | SWS_FT_FI5 |
| Number of Residues | 1 |
| Details | MOD_RES: Phosphothreonine => ECO:0000269|PubMed:20864541, ECO:0000269|PubMed:21143326 |
| Chain | Residue | Details |
| A | THR266 |
