3AO4
Fragment-based approach to the design of ligands targeting a novel site on HIV-1 integrase
Entity
Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
1 | A, B | POL polyprotein | polymer | 163 | 17770.1 | 2 | UniProt (Q72498) Pfam (PF00665) In PDB | Human immunodeficiency virus 1 | |
2 | A, B | CADMIUM ION | non-polymer | 112.4 | 4 | Chemie (CD) | |||
3 | A, B | CHLORIDE ION | non-polymer | 35.5 | 2 | Chemie (CL) | |||
4 | A, B | SULFATE ION | non-polymer | 96.1 | 3 | Chemie (SO4) | |||
5 | A, B | 3-(1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5-amine | non-polymer | 217.2 | 2 | Chemie (833) | |||
6 | water | water | 18.0 | 60 | Chemie (HOH) |
Sequence modifications
A, B: 50 - 212 (UniProt: Q72498)
PDB | External Database | Details |
---|---|---|
Ser 56 | Cys 771 | engineered mutation |
Gly 123 | Ser 838 | engineered mutation |
Ala 124 | Thr 839 | engineered mutation |
Arg 127 | Lys 842 | engineered mutation |
Asp 131 | Trp 846 | engineered mutation |
Asp 139 | Phe 854 | engineered mutation |
His 185 | Phe 900 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
Polymers | Number of chains | 2 |
Total formula weight | 35540.3 | |
Non-Polymers* | Number of molecules | 11 |
Total formula weight | 1243.2 | |
All* | Total formula weight | 36783.5 |