4AH9
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 | INTEGRASE | polymer | 183 | 20044.7 | 2 | UniProt (P12497) Pfam (PF00665) In PDB | HUMAN IMMUNODEFICIENCY VIRUS (HIV) | IN |
2 | A, B | 1-(3-PHENYL-1,2,4-THIADIAZOL-5-YL)-1,4-DIAZEPANE | non-polymer | 260.4 | 2 | Chemie (0MB) | |||
3 | A, B | SULFATE ION | non-polymer | 96.1 | 10 | Chemie (SO4) | |||
4 | B, A | 1,2-ETHANEDIOL | non-polymer | 62.1 | 9 | Chemie (EDO) | |||
5 | B, A | CHLORIDE ION | non-polymer | 35.5 | 4 | Chemie (CL) | |||
6 | B, A | GLYCEROL | non-polymer | 92.1 | 2 | Chemie (GOL) | |||
7 | B, A | TRIS(HYDROXYETHYL)AMINOMETHANE | non-polymer | 163.2 | 2 | Chemie (TAM) | |||
8 | water | water | 18.0 | 187 | 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 | 29 |
Total formula weight | 2692.4 | |
All* | Total formula weight | 42781.7 |