4M3D
Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A | HTH-type transcriptional regulator EthR | polymer | 216 | 23781.7 | 1 | UniProt (P96222) Pfam (PF00440) Pfam (PF21313) UniProt (by SIFTS) (P9WMC1) In PDB | Mycobacterium tuberculosis | transcriptional regulatory repressor protein (TETR-family) |
| 2 | A | 4-{3-[(phenylsulfonyl)amino]prop-1-yn-1-yl}-N-(3,3,3-trifluoropropyl)benzamide | non-polymer | 410.4 | 1 | Chemie (2H2) | |||
| 3 | water | water | 18.0 | 39 | Chemie (HOH) |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 23781.7 | |
| Non-Polymers* | Number of molecules | 1 |
| Total formula weight | 410.4 | |
| All* | Total formula weight | 24192.1 |
