4AHR
Parallel screening of a low molecular weight compound library: do differences in methodology affect hit identification
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B (A, B) | INTEGRASE | polymer | 183 | 20044.7 | 2 | UniProt (P12497) Pfam (PF00665) | HUMAN IMMUNODEFICIENCY VIRUS (HIV) | IN |
| 2 | C, D, E, F, K... (A, B) | SULFATE ION | non-polymer | 96.1 | 8 | Chemie (SO4) | |||
| 3 | G, H, O (A, B) | ACETIC ACID | non-polymer | 60.1 | 3 | Chemie (ACY) | |||
| 4 | I, P (A, B) | GLYCEROL | non-polymer | 92.1 | 2 | Chemie (GOL) | |||
| 5 | J, Q (A, B) | 3-(1,3-benzodioxol-5-yl)propanoic acid | non-polymer | 194.2 | 2 | Chemie (I2E) | |||
| 6 | R, S (A, B) | water | water | 18.0 | 126 | Chemie (HOH) |
Sequence modifications
A, B: 50 - 212 (UniProt: P12497)
| PDB | External Database | Details |
|---|---|---|
| Met 30 | - | expression tag |
| Gly 31 | - | expression tag |
| Ser 32 | - | expression tag |
| Ser 33 | - | expression tag |
| His 34 | - | expression tag |
| His 35 | - | expression tag |
| His 36 | - | expression tag |
| His 37 | - | expression tag |
| His 38 | - | expression tag |
| His 39 | - | expression tag |
| Ser 40 | - | expression tag |
| Ser 41 | - | expression tag |
| Gly 42 | - | expression tag |
| Leu 43 | - | expression tag |
| Val 44 | - | expression tag |
| Pro 45 | - | expression tag |
| Arg 46 | - | expression tag |
| Gly 47 | - | expression tag |
| Ser 48 | - | expression tag |
| His 49 | - | expression tag |
| Ser 56 | Cys 1203 | engineered mutation |
| Asp 139 | Phe 1286 | engineered mutation |
| His 185 | Phe 1332 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 40089.3 | |
| Non-Polymers* | Number of molecules | 15 |
| Total formula weight | 1521.2 | |
| All* | Total formula weight | 41610.6 |
