4BAE
Optimisation of pyrroleamides as mycobacterial GyrB ATPase inhibitors: Structure Activity Relationship and in vivo efficacy in the mouse model of tuberculosis
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B, C, D (A, B, C, D) | DNA GYRASE SUBUNIT B | polymer | 205 | 22775.6 | 4 | UniProt (P0C559) Pfam (PF02518) | MYCOBACTERIUM SMEGMATIS | |
| 2 | E, J, M, P (A, C, D) | CALCIUM ION | non-polymer | 40.1 | 4 | Chemie (CA) | |||
| 3 | F, H, K, N (A, B, C, D) | 2-[(3S,4R)-4-[(3-bromanyl-4-chloranyl-5-methyl-1H-pyrrol-2-yl)carbonylamino]-3-methoxy-piperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid | non-polymer | 558.8 | 4 | Chemie (RWX) | |||
| 4 | G, I, L, O (A, B, C, D) | SULFATE ION | non-polymer | 96.1 | 4 | Chemie (SO4) | |||
| 5 | Q, R, S, T (A, B, C, D) | water | water | 18.0 | 149 | Chemie (HOH) |
Sequence modifications
A, B, C, D: 19 - 212 (UniProt: P0C559)
| PDB | External Database | Details |
|---|---|---|
| Met 19 | Ile 19 | engineered mutation |
| Asp 213 | - | SEE REMARK 999 |
| Gly 246 | - | SEE REMARK 999 |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 4 |
| Total formula weight | 91102.3 | |
| Non-Polymers* | Number of molecules | 12 |
| Total formula weight | 2779.9 | |
| All* | Total formula weight | 93882.2 |
