2X23
crystal structure of M. tuberculosis InhA inhibited by PT70
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 |
| E | 0004318 | molecular_function | enoyl-[acyl-carrier-protein] reductase (NADH) activity |
| E | 0005504 | molecular_function | fatty acid binding |
| E | 0005886 | cellular_component | plasma membrane |
| E | 0006633 | biological_process | fatty acid biosynthetic process |
| E | 0009274 | cellular_component | peptidoglycan-based cell wall |
| E | 0016491 | molecular_function | oxidoreductase activity |
| E | 0030497 | biological_process | fatty acid elongation |
| E | 0046677 | biological_process | response to antibiotic |
| E | 0050343 | molecular_function | trans-2-enoyl-CoA reductase (NADH) activity |
| E | 0070403 | molecular_function | NAD+ binding |
| E | 0071768 | biological_process | mycolic acid biosynthetic process |
| G | 0004318 | molecular_function | enoyl-[acyl-carrier-protein] reductase (NADH) activity |
| G | 0005504 | molecular_function | fatty acid binding |
| G | 0005886 | cellular_component | plasma membrane |
| G | 0006633 | biological_process | fatty acid biosynthetic process |
| G | 0009274 | cellular_component | peptidoglycan-based cell wall |
| G | 0016491 | molecular_function | oxidoreductase activity |
| G | 0030497 | biological_process | fatty acid elongation |
| G | 0046677 | biological_process | response to antibiotic |
| G | 0050343 | molecular_function | trans-2-enoyl-CoA reductase (NADH) activity |
| G | 0070403 | molecular_function | NAD+ binding |
| G | 0071768 | biological_process | mycolic acid biosynthetic process |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 32 |
| 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 | ALA198 |
| A | TCU1271 |
| A | HOH2008 |
| A | HOH2009 |
| A | HOH2010 |
| A | HOH2049 |
| A | HOH2170 |
| A | ILE16 |
| A | HOH2171 |
| A | HOH2172 |
| A | HOH2174 |
| A | SER20 |
| A | ILE21 |
| A | PHE41 |
| A | LEU63 |
| A | ASP64 |
| A | VAL65 |
| site_id | AC2 |
| Number of Residues | 32 |
| 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 | GLY192 |
| B | PRO193 |
| B | ILE194 |
| B | THR196 |
| B | ALA198 |
| B | MET199 |
| B | TCU1271 |
| B | HOH2023 |
| B | HOH2071 |
| B | HOH2159 |
| B | HOH2160 |
| B | HOH2161 |
| B | HOH2162 |
| B | HOH2164 |
| site_id | AC3 |
| Number of Residues | 34 |
| Details | BINDING SITE FOR RESIDUE NAD E 1270 |
| Chain | Residue |
| E | GLY14 |
| E | ILE15 |
| E | ILE16 |
| E | SER20 |
| E | ILE21 |
| E | PHE41 |
| E | LEU63 |
| E | ASP64 |
| E | VAL65 |
| E | SER94 |
| E | ILE95 |
| E | GLY96 |
| E | ILE122 |
| E | MET147 |
| E | ASP148 |
| E | PHE149 |
| E | LYS165 |
| E | ALA191 |
| E | GLY192 |
| E | PRO193 |
| E | ILE194 |
| E | THR196 |
| E | LEU197 |
| E | ALA198 |
| E | MET199 |
| E | TCU1271 |
| E | HOH2031 |
| E | HOH2053 |
| E | HOH2081 |
| E | HOH2186 |
| E | HOH2187 |
| E | HOH2188 |
| E | HOH2189 |
| E | HOH2190 |
| site_id | AC4 |
| Number of Residues | 33 |
| Details | BINDING SITE FOR RESIDUE NAD G 1270 |
| Chain | Residue |
| G | ILE15 |
| G | ILE16 |
| G | SER20 |
| G | ILE21 |
| G | PHE41 |
| G | LEU63 |
| G | ASP64 |
| G | VAL65 |
| G | SER94 |
| G | ILE95 |
| G | GLY96 |
| G | ILE122 |
| G | MET147 |
| G | ASP148 |
| G | LYS165 |
| G | ALA191 |
| G | GLY192 |
| G | PRO193 |
| G | ILE194 |
| G | THR196 |
| G | LEU197 |
| G | ALA198 |
| G | MET199 |
| G | TCU1271 |
| G | HOH2005 |
| G | HOH2037 |
| G | HOH2149 |
| G | HOH2150 |
| G | HOH2151 |
| G | HOH2152 |
| G | HOH2153 |
| G | HOH2154 |
| G | GLY14 |
| site_id | AC5 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE TCU A 1271 |
| Chain | Residue |
| A | GLY96 |
| A | PHE97 |
| A | ALA157 |
| A | TYR158 |
| A | ALA198 |
| A | VAL203 |
| A | LEU218 |
| A | NAD1270 |
| site_id | AC6 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE TCU G 1271 |
| Chain | Residue |
| G | GLY96 |
| G | PHE97 |
| G | TYR158 |
| G | MET161 |
| G | ALA198 |
| G | MET199 |
| G | ILE202 |
| G | LEU218 |
| G | NAD1270 |
| site_id | AC7 |
| Number of Residues | 11 |
| Details | BINDING SITE FOR RESIDUE TCU E 1271 |
| Chain | Residue |
| E | GLY96 |
| E | PHE97 |
| E | MET98 |
| E | PHE149 |
| E | PRO156 |
| E | TYR158 |
| E | MET161 |
| E | ALA198 |
| E | LEU218 |
| E | NAD1270 |
| E | HOH2069 |
| site_id | AC8 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE TCU B 1271 |
| Chain | Residue |
| B | GLY96 |
| B | PHE97 |
| B | PHE149 |
| B | TYR158 |
| B | MET161 |
| B | ALA198 |
| B | VAL203 |
| B | NAD1270 |
| site_id | AC9 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE DMS B 1272 |
| Chain | Residue |
| B | PRO59 |
| B | GLU80 |
| B | ALA81 |
| B | HOH2057 |
| G | GLU80 |
| G | ALA81 |
| G | ILE82 |
| G | GLY83 |
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 | |
| E | ILE95 | |
| E | LYS165 | |
| E | ILE194 | |
| G | SER20 | |
| G | ASP64 | |
| G | ILE95 | |
| G | LYS165 | |
| G | ILE194 | |
| A | ASP64 | |
| A | ILE95 | |
| A | LYS165 | |
| A | ILE194 | |
| B | SER20 | |
| B | ASP64 | |
| B | ILE95 | |
| B | LYS165 | |
| B | ILE194 | |
| E | SER20 | |
| E | ASP64 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 4 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:10336454 |
| Chain | Residue | Details |
| A | TYR158 | |
| B | TYR158 | |
| E | TYR158 | |
| G | 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 | |
| E | PHE149 | |
| G | 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 | |
| E | TYR158 | |
| G | 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 | |
| E | THR266 | |
| G | THR266 |
