4CFA
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 | |
2 | A, B | SULFATE ION | non-polymer | 96.1 | 8 | Chemie (SO4) | |||
3 | A, B | 5-[[methyl-[[(1S)-2-oxidanylidene-1-phenyl-2-[(phenylmethyl)amino]ethyl]carbamoyl]amino]methyl]-1,3-benzodioxole-4-carboxylic acid | non-polymer | 475.5 | 2 | Chemie (WOP) | |||
4 | water | water | 18.0 | 91 | 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 | 10 |
Total formula weight | 1719.5 | |
All* | Total formula weight | 41808.8 |