4UVI
Discovery of pyrimidine isoxazoles InhA in complex with compound 23
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 |
| B | 0004318 | molecular_function | enoyl-[acyl-carrier-protein] reductase (NADH) activity |
| B | 0005504 | molecular_function | fatty acid binding |
| B | 0005886 | cellular_component | plasma membrane |
| B | 0006633 | biological_process | fatty acid biosynthetic process |
| B | 0009274 | cellular_component | peptidoglycan-based cell wall |
| B | 0016491 | molecular_function | oxidoreductase activity |
| B | 0030497 | biological_process | fatty acid elongation |
| B | 0046677 | biological_process | response to antibiotic |
| B | 0050343 | molecular_function | trans-2-enoyl-CoA reductase (NADH) activity |
| B | 0070403 | molecular_function | NAD+ binding |
| B | 0071768 | biological_process | mycolic acid biosynthetic process |
| C | 0004318 | molecular_function | enoyl-[acyl-carrier-protein] reductase (NADH) activity |
| C | 0005504 | molecular_function | fatty acid binding |
| C | 0005886 | cellular_component | plasma membrane |
| C | 0006633 | biological_process | fatty acid biosynthetic process |
| C | 0009274 | cellular_component | peptidoglycan-based cell wall |
| C | 0016491 | molecular_function | oxidoreductase activity |
| C | 0030497 | biological_process | fatty acid elongation |
| C | 0046677 | biological_process | response to antibiotic |
| C | 0050343 | molecular_function | trans-2-enoyl-CoA reductase (NADH) activity |
| C | 0070403 | molecular_function | NAD+ binding |
| C | 0071768 | biological_process | mycolic acid biosynthetic process |
| D | 0004318 | molecular_function | enoyl-[acyl-carrier-protein] reductase (NADH) activity |
| D | 0005504 | molecular_function | fatty acid binding |
| D | 0005886 | cellular_component | plasma membrane |
| D | 0006633 | biological_process | fatty acid biosynthetic process |
| D | 0009274 | cellular_component | peptidoglycan-based cell wall |
| D | 0016491 | molecular_function | oxidoreductase activity |
| D | 0030497 | biological_process | fatty acid elongation |
| D | 0046677 | biological_process | response to antibiotic |
| D | 0050343 | molecular_function | trans-2-enoyl-CoA reductase (NADH) activity |
| D | 0070403 | molecular_function | NAD+ binding |
| D | 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 | KXU1271 |
| A | HOH2010 |
| A | HOH2011 |
| A | HOH2012 |
| A | HOH2013 |
| A | HOH2051 |
| A | HOH2096 |
| A | ILE16 |
| A | HOH2152 |
| A | HOH2174 |
| A | HOH2224 |
| A | HOH2225 |
| A | SER20 |
| A | ILE21 |
| A | PHE41 |
| A | LEU63 |
| A | ASP64 |
| A | VAL65 |
| site_id | AC2 |
| Number of Residues | 34 |
| Details | BINDING SITE FOR RESIDUE NAD B 1270 |
| Chain | Residue |
| B | GLY14 |
| B | ILE15 |
| B | ILE16 |
| B | SER20 |
| B | ILE21 |
| B | PHE41 |
| B | LEU63 |
| B | ASP64 |
| B | VAL65 |
| B | SER94 |
| B | ILE95 |
| B | GLY96 |
| B | ILE122 |
| B | MET147 |
| B | ASP148 |
| B | PHE149 |
| B | LYS165 |
| B | ALA191 |
| B | PRO193 |
| B | ILE194 |
| B | THR196 |
| B | MET199 |
| B | KXU1271 |
| B | HOH2016 |
| B | HOH2017 |
| B | HOH2018 |
| B | HOH2020 |
| B | HOH2074 |
| B | HOH2118 |
| B | HOH2166 |
| B | HOH2190 |
| B | HOH2236 |
| B | HOH2237 |
| B | HOH2238 |
| site_id | AC3 |
| Number of Residues | 34 |
| Details | BINDING SITE FOR RESIDUE NAD C 1270 |
| Chain | Residue |
| C | HOH2209 |
| C | HOH2210 |
| C | GLY14 |
| C | ILE15 |
| C | ILE16 |
| C | SER20 |
| C | ILE21 |
| C | PHE41 |
| C | LEU63 |
| C | ASP64 |
| C | VAL65 |
| C | SER94 |
| C | ILE95 |
| C | GLY96 |
| C | ILE122 |
| C | MET147 |
| C | ASP148 |
| C | PHE149 |
| C | LYS165 |
| C | ALA191 |
| C | GLY192 |
| C | PRO193 |
| C | ILE194 |
| C | THR196 |
| C | KXU1271 |
| C | HOH2014 |
| C | HOH2015 |
| C | HOH2016 |
| C | HOH2017 |
| C | HOH2071 |
| C | HOH2111 |
| C | HOH2162 |
| C | HOH2180 |
| C | HOH2208 |
| site_id | AC4 |
| Number of Residues | 31 |
| Details | BINDING SITE FOR RESIDUE NAD D 1270 |
| Chain | Residue |
| D | GLY14 |
| D | ILE15 |
| D | ILE16 |
| D | SER20 |
| D | ILE21 |
| D | PHE41 |
| D | LEU63 |
| D | ASP64 |
| D | VAL65 |
| D | SER94 |
| D | ILE95 |
| D | GLY96 |
| D | ILE122 |
| D | MET147 |
| D | ASP148 |
| D | LYS165 |
| D | ALA191 |
| D | GLY192 |
| D | PRO193 |
| D | ILE194 |
| D | THR196 |
| D | MET199 |
| D | KXU1271 |
| D | HOH2013 |
| D | HOH2014 |
| D | HOH2015 |
| D | HOH2018 |
| D | HOH2064 |
| D | HOH2104 |
| D | HOH2197 |
| D | HOH2198 |
| site_id | AC5 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE KXU A 1271 |
| Chain | Residue |
| A | GLY96 |
| A | PHE97 |
| A | MET98 |
| A | MET103 |
| A | NAD1270 |
| A | HOH2174 |
| D | GLN100 |
| D | ALA206 |
| D | KXU1271 |
| site_id | AC6 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE KXU B 1271 |
| Chain | Residue |
| B | GLY96 |
| B | PHE97 |
| B | MET98 |
| B | MET161 |
| B | ALA198 |
| B | MET199 |
| B | NAD1270 |
| B | HOH2239 |
| site_id | AC7 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE KXU C 1271 |
| Chain | Residue |
| C | GLY96 |
| C | PHE97 |
| C | MET98 |
| C | GLN100 |
| C | PHE149 |
| C | MET161 |
| C | NAD1270 |
| site_id | AC8 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE KXU D 1271 |
| Chain | Residue |
| A | KXU1271 |
| D | GLY96 |
| D | PHE97 |
| D | MET98 |
| D | GLN100 |
| D | MET103 |
| D | NAD1270 |
| D | HOH2165 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 20 |
| 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 | SER20 | |
| B | ILE194 | |
| C | SER20 | |
| C | ASP64 | |
| C | ILE95 | |
| C | LYS165 | |
| C | ILE194 | |
| D | SER20 | |
| D | ASP64 | |
| D | ILE95 | |
| D | LYS165 | |
| A | ASP64 | |
| D | ILE194 | |
| A | ILE95 | |
| A | LYS165 | |
| A | ILE194 | |
| B | SER20 | |
| B | ASP64 | |
| B | ILE95 | |
| B | LYS165 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 4 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:10336454 |
| Chain | Residue | Details |
| A | TYR158 | |
| B | TYR158 | |
| C | TYR158 | |
| D | TYR158 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 4 |
| 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 | |
| B | PHE149 | |
| C | PHE149 | |
| D | PHE149 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 4 |
| Details | SITE: Transition state stabilizer => ECO:0000305|PubMed:10521269 |
| Chain | Residue | Details |
| A | TYR158 | |
| B | TYR158 | |
| C | TYR158 | |
| D | TYR158 |
| site_id | SWS_FT_FI5 |
| Number of Residues | 4 |
| Details | MOD_RES: Phosphothreonine => ECO:0000269|PubMed:20864541, ECO:0000269|PubMed:21143326 |
| Chain | Residue | Details |
| A | THR266 | |
| B | THR266 | |
| C | THR266 | |
| D | THR266 |
