4OIM
Crystal structure of Mycobacterium tuberculosis InhA in complex with inhibitor PT119 in 2.4 M acetate
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 |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 31 |
| 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 | LYS165 |
| A | ALA191 |
| A | GLY192 |
| A | PRO193 |
| A | ILE15 |
| A | ILE194 |
| A | THR196 |
| A | LEU197 |
| A | ALA198 |
| A | JUS302 |
| A | ACT303 |
| A | HOH413 |
| A | HOH423 |
| A | HOH428 |
| A | HOH433 |
| A | ILE16 |
| A | HOH435 |
| A | HOH461 |
| A | SER20 |
| A | ILE21 |
| A | PHE41 |
| A | LEU63 |
| A | ASP64 |
| A | VAL65 |
| site_id | AC2 |
| Number of Residues | 12 |
| Details | BINDING SITE FOR RESIDUE JUS A 302 |
| Chain | Residue |
| A | GLY96 |
| A | PHE97 |
| A | MET103 |
| A | PRO156 |
| A | TYR158 |
| A | MET161 |
| A | LYS165 |
| A | ALA198 |
| A | MET199 |
| A | ILE202 |
| A | NAD301 |
| A | ACT304 |
| site_id | AC3 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE ACT A 303 |
| Chain | Residue |
| A | PHE41 |
| A | GLN66 |
| A | PHE97 |
| A | ILE122 |
| A | NAD301 |
| site_id | AC4 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE ACT A 304 |
| Chain | Residue |
| A | PHE97 |
| A | MET98 |
| A | MET103 |
| A | ALA201 |
| A | JUS302 |
| site_id | AC5 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE ACT A 305 |
| Chain | Residue |
| A | ARG43 |
| A | ALA206 |
| A | GLY208 |
| A | GLY212 |
| A | ALA213 |
| site_id | AC6 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE ACT A 306 |
| Chain | Residue |
| A | SER19 |
| A | HIS24 |
| A | ILE194 |
| A | LYS233 |
| A | ALA235 |
| site_id | AC7 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE ACT A 307 |
| Chain | Residue |
| A | ARG9 |
| A | ASN86 |
| A | LYS87 |
| A | ASN139 |
| site_id | AC8 |
| Number of Residues | 1 |
| Details | BINDING SITE FOR RESIDUE ACT A 308 |
| Chain | Residue |
| A | LYS181 |
| site_id | AC9 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE ACT A 309 |
| Chain | Residue |
| A | ARG77 |
| A | ACT310 |
| site_id | BC1 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE ACT A 310 |
| Chain | Residue |
| A | LEU61 |
| A | GLU62 |
| A | ARG77 |
| A | ACT309 |
| site_id | BC2 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE ACT A 311 |
| Chain | Residue |
| A | LYS181 |
| A | TYR182 |
| A | GLY183 |
| site_id | BC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE ACT A 312 |
| Chain | Residue |
| A | ILE228 |
| A | GLY229 |
| A | TRP230 |
| A | ACT313 |
| site_id | BC4 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE ACT A 313 |
| Chain | Residue |
| A | ASP223 |
| A | TRP230 |
| A | ACT312 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 5 |
| 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 | 1 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"10336454","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 1 |
| 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 | 1 |
| 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 | 1 |
| Details | Modified residue: {"description":"Phosphothreonine","evidences":[{"source":"PubMed","id":"20864541","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"21143326","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
