6SQB
Crystal structure of M. tuberculosis InhA in complex with NAD+ and 3-(3-chlorophenyl)propanoic acid
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 | 34 |
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 | PHE149 |
A | LYS165 |
A | ALA191 |
A | GLY192 |
A | ILE15 |
A | PRO193 |
A | ILE194 |
A | THR196 |
A | LSQ302 |
A | HOH418 |
A | HOH419 |
A | HOH424 |
A | HOH455 |
A | HOH489 |
A | HOH502 |
A | ILE16 |
A | HOH533 |
A | HOH534 |
A | HOH535 |
A | HOH538 |
A | HOH561 |
A | SER20 |
A | ILE21 |
A | PHE41 |
A | LEU63 |
A | ASP64 |
A | VAL65 |
site_id | AC2 |
Number of Residues | 5 |
Details | binding site for residue LSQ A 302 |
Chain | Residue |
A | PHE149 |
A | TYR158 |
A | PRO193 |
A | LEU218 |
A | NAD301 |
site_id | AC3 |
Number of Residues | 7 |
Details | binding site for residue EPE A 303 |
Chain | Residue |
A | ASP42 |
A | LEU44 |
A | ARG45 |
A | GLU62 |
A | HOH429 |
A | HOH443 |
A | HOH547 |
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 | SER20 | |
A | ASP64 | |
A | ILE95 | |
A | LYS165 | |
A | ILE194 |
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 |