4CEE
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
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 (Q76353) Pfam (PF00665) UniProt (by SIFTS) (P12497) In PDB | HUMAN IMMUNODEFICIENCY VIRUS 1 | HIV INTEGRASE |
2 | A, B | SULFATE ION | non-polymer | 96.1 | 8 | Chemie (SO4) | |||
3 | A, B | CHLORIDE ION | non-polymer | 35.5 | 2 | Chemie (CL) | |||
4 | A, B | (2S)-6-[[[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid | non-polymer | 484.5 | 2 | Chemie (B0T) | |||
5 | B | ACETATE ION | non-polymer | 59.0 | 1 | Chemie (ACT) | |||
6 | water | water | 18.0 | 147 | Chemie (HOH) |
Sequence modifications
A, B: 50 - 212 (UniProt: Q76353)
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 56 | engineered mutation |
Asp 139 | Phe 139 | engineered mutation |
His 185 | Phe 185 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
Polymers | Number of chains | 2 |
Total formula weight | 40089.3 | |
Non-Polymers* | Number of molecules | 13 |
Total formula weight | 1867.5 | |
All* | Total formula weight | 41956.9 |