2CIB
High throughput screening and x-ray crystallography assisted evaluation of small molecule scaffolds for CYP51 inhibitors
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | CYTOCHROME P450 51 | polymer | 455 | 51477.3 | 1 | UniProt (P0A512) Pfam (PF00067) UniProt (by SIFTS) (P9WPP9) | MYCOBACTERIUM TUBERCULOSIS | STEROL 14ALPHA-DEMETHYLASE CYP51, YPLI, P450-LIA1, STEROL 14-ALPHA DEMETHYLASE, LANOSTEROL 14-ALPHA DEMETHYLASE, P450-14DM |
| 2 | B (A) | PROTOPORPHYRIN IX CONTAINING FE | non-polymer | 616.5 | 1 | Chemie (HEM) | |||
| 3 | C (A) | (2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE | non-polymer | 425.5 | 1 | Chemie (CM6) | |||
| 4 | D (A) | water | water | 18.0 | 358 | Chemie (HOH) |
Sequence modifications
A: 1 - 451 (UniProt: P0A512)
A: 452 - 455 (PDB: 2CIB)
| PDB | External Database | Details |
|---|---|---|
| Leu 37 | Cys 37 | engineered mutation |
| Ala 442 | Cys 442 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 51477.3 | |
| Non-Polymers* | Number of molecules | 2 |
| Total formula weight | 1042.0 | |
| All* | Total formula weight | 52519.3 |
