5UGS
Crystal structure of M. tuberculosis InhA inhibited by PT501
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 | 0006629 | biological_process | lipid metabolic process |
| A | 0006631 | biological_process | fatty acid metabolic process |
| 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 | 0006629 | biological_process | lipid metabolic process |
| B | 0006631 | biological_process | fatty acid metabolic process |
| 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 | 0006629 | biological_process | lipid metabolic process |
| C | 0006631 | biological_process | fatty acid metabolic process |
| 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 | 0006629 | biological_process | lipid metabolic process |
| D | 0006631 | biological_process | fatty acid metabolic process |
| 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 |
| 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 | 0006629 | biological_process | lipid metabolic process |
| E | 0006631 | biological_process | fatty acid metabolic process |
| 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 | 0006629 | biological_process | lipid metabolic process |
| G | 0006631 | biological_process | fatty acid metabolic process |
| 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 | 25 |
| Details | binding site for residue NAD A 301 |
| Chain | Residue |
| A | GLY14 |
| A | SER94 |
| A | ILE95 |
| A | GLY96 |
| A | ILE122 |
| A | MET147 |
| A | ASP148 |
| A | MET161 |
| A | LYS165 |
| A | GLY192 |
| A | PRO193 |
| A | ILE15 |
| A | ILE194 |
| A | THR196 |
| A | LEU197 |
| A | ALA198 |
| A | XT5302 |
| A | HOH405 |
| A | ILE16 |
| A | SER20 |
| A | ILE21 |
| A | PHE41 |
| A | LEU63 |
| A | ASP64 |
| A | VAL65 |
| site_id | AC2 |
| Number of Residues | 10 |
| Details | binding site for residue XT5 A 302 |
| Chain | Residue |
| A | GLY96 |
| A | PHE97 |
| A | MET103 |
| A | PHE149 |
| A | PRO156 |
| A | TYR158 |
| A | ALA198 |
| A | MET199 |
| A | GLN214 |
| A | NAD301 |
| site_id | AC3 |
| Number of Residues | 11 |
| Details | binding site for residue XT5 A 303 |
| Chain | Residue |
| A | THR17 |
| A | LEU46 |
| A | LEU197 |
| A | SER200 |
| C | ILE16 |
| C | THR17 |
| C | ARG43 |
| C | LEU46 |
| C | LEU197 |
| C | SER200 |
| C | ALA206 |
| site_id | AC4 |
| Number of Residues | 2 |
| Details | binding site for residue CL A 304 |
| Chain | Residue |
| A | ILE105 |
| A | GLY204 |
| site_id | AC5 |
| Number of Residues | 3 |
| Details | binding site for residue CL A 305 |
| Chain | Residue |
| A | ARG195 |
| A | MET232 |
| A | LYS233 |
| site_id | AC6 |
| Number of Residues | 5 |
| Details | binding site for residue CL A 306 |
| Chain | Residue |
| A | ARG43 |
| A | LEU44 |
| A | ARG45 |
| A | LEU46 |
| C | LYS233 |
| site_id | AC7 |
| Number of Residues | 25 |
| Details | binding site for residue NAD B 301 |
| 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 | LYS165 |
| B | ALA191 |
| B | GLY192 |
| B | PRO193 |
| B | ILE194 |
| B | THR196 |
| B | ALA198 |
| B | XT5302 |
| B | HOH408 |
| B | HOH418 |
| site_id | AC8 |
| Number of Residues | 12 |
| Details | binding site for residue XT5 B 302 |
| Chain | Residue |
| B | GLY96 |
| B | PHE97 |
| B | MET98 |
| B | MET103 |
| B | PHE149 |
| B | ALA157 |
| B | TYR158 |
| B | ALA198 |
| B | MET199 |
| B | VAL203 |
| B | LEU218 |
| B | NAD301 |
| site_id | AC9 |
| Number of Residues | 3 |
| Details | binding site for residue CL B 303 |
| Chain | Residue |
| B | LEU61 |
| B | GLU62 |
| B | ARG77 |
| site_id | AD1 |
| Number of Residues | 4 |
| Details | binding site for residue NA B 304 |
| Chain | Residue |
| B | HOH434 |
| B | ASP223 |
| B | GLN224 |
| B | ALA226 |
| site_id | AD2 |
| Number of Residues | 26 |
| Details | binding site for residue NAD E 301 |
| 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 | ALA198 |
| E | XT5302 |
| E | HOH414 |
| E | HOH418 |
| site_id | AD3 |
| Number of Residues | 11 |
| Details | binding site for residue XT5 E 302 |
| Chain | Residue |
| E | GLY96 |
| E | MET103 |
| E | PHE149 |
| E | PRO156 |
| E | TYR158 |
| E | ALA198 |
| E | ILE202 |
| E | VAL203 |
| E | GLN214 |
| E | LEU218 |
| E | NAD301 |
| site_id | AD4 |
| Number of Residues | 26 |
| Details | binding site for residue NAD G 301 |
| Chain | Residue |
| G | GLY14 |
| 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 | GLY192 |
| G | PRO193 |
| G | ILE194 |
| G | THR196 |
| G | ALA198 |
| G | XT5302 |
| G | HOH402 |
| G | HOH403 |
| G | HOH418 |
| G | HOH427 |
| site_id | AD5 |
| Number of Residues | 10 |
| Details | binding site for residue XT5 G 302 |
| Chain | Residue |
| G | GLY96 |
| G | MET103 |
| G | PHE149 |
| G | ALA157 |
| G | TYR158 |
| G | ALA198 |
| G | GLN214 |
| G | LEU217 |
| G | LEU218 |
| G | NAD301 |
| site_id | AD6 |
| Number of Residues | 1 |
| Details | binding site for residue CL G 303 |
| Chain | Residue |
| G | LYS240 |
| site_id | AD7 |
| Number of Residues | 2 |
| Details | binding site for residue CL G 304 |
| Chain | Residue |
| A | ARG177 |
| G | ARG225 |
| site_id | AD8 |
| Number of Residues | 26 |
| Details | binding site for residue NAD C 301 |
| Chain | Residue |
| 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 | LYS165 |
| C | GLY192 |
| C | PRO193 |
| C | ILE194 |
| C | THR196 |
| C | LEU197 |
| C | ALA198 |
| C | XT5302 |
| C | HOH402 |
| C | HOH413 |
| C | HOH418 |
| site_id | AD9 |
| Number of Residues | 12 |
| Details | binding site for residue XT5 C 302 |
| Chain | Residue |
| C | GLY96 |
| C | PHE97 |
| C | MET103 |
| C | PHE149 |
| C | PRO156 |
| C | ALA157 |
| C | TYR158 |
| C | ALA198 |
| C | MET199 |
| C | ILE202 |
| C | GLN214 |
| C | NAD301 |
| site_id | AE1 |
| Number of Residues | 4 |
| Details | binding site for residue CL C 303 |
| Chain | Residue |
| A | ARG43 |
| C | ARG195 |
| C | MET199 |
| C | SER200 |
| site_id | AE2 |
| Number of Residues | 3 |
| Details | binding site for residue CL C 304 |
| Chain | Residue |
| C | LEU61 |
| C | GLU62 |
| C | ARG77 |
| site_id | AE3 |
| Number of Residues | 1 |
| Details | binding site for residue CL C 305 |
| Chain | Residue |
| D | PRO237 |
| site_id | AE4 |
| Number of Residues | 25 |
| Details | binding site for residue NAD D 301 |
| 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 | MET161 |
| D | LYS165 |
| D | ALA191 |
| D | GLY192 |
| D | PRO193 |
| D | ILE194 |
| D | THR196 |
| D | ALA198 |
| D | XT5302 |
| D | HOH407 |
| site_id | AE5 |
| Number of Residues | 8 |
| Details | binding site for residue XT5 D 302 |
| Chain | Residue |
| D | GLY96 |
| D | PHE97 |
| D | MET103 |
| D | PHE149 |
| D | TYR158 |
| D | ALA198 |
| D | GLN214 |
| D | NAD301 |
| site_id | AE6 |
| Number of Residues | 3 |
| Details | binding site for residue CL D 303 |
| Chain | Residue |
| D | ASP150 |
| D | ALA191 |
| D | HOH408 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 30 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"10336454","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"16647717","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"7886450","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1BVR","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1ENY","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2AQ8","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| Number of Residues | 6 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"10336454","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 6 |
| Details | Site: {"description":"May act as an intermediate that passes the hydride ion from NADH to the substrate","evidences":[{"source":"PubMed","id":"10336454","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI4 |
| Number of Residues | 6 |
| Details | Site: {"description":"Transition state stabilizer","evidences":[{"source":"PubMed","id":"10521269","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI5 |
| Number of Residues | 6 |
| Details | Modified residue: {"description":"Phosphothreonine","evidences":[{"source":"PubMed","id":"20864541","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"21143326","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
