4K4Q
TL-3 inhibited Trp6Ala HIV Protease with 3-bromo-2,6-dimethoxybenzoic acid bound in flap site
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B | HIV-1 protease | polymer | 99 | 10716.7 | 2 | UniProt (P12499) Pfam (PF00077) In PDB | Human immunodeficiency virus 1 (HIV-1) | |
| 2 | A, B | NITRATE ION | non-polymer | 62.0 | 6 | Chemie (NO3) | |||
| 3 | A | BETA-MERCAPTOETHANOL | non-polymer | 78.1 | 1 | Chemie (BME) | |||
| 4 | A, B | DIMETHYL SULFOXIDE | non-polymer | 78.1 | 2 | Chemie (DMS) | |||
| 5 | A | benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate | non-polymer | 909.1 | 1 | BIRD (PRD_000434) Chemie (3TL) | |||
| 6 | B | 3-bromo-2,6-dimethoxybenzoic acid | non-polymer | 261.1 | 3 | Chemie (06B) | |||
| 7 | water | water | 18.0 | 78 | Chemie (HOH) |
Sequence modifications
A, B: 1 - 99 (UniProt: P12499)
| PDB | External Database | Details |
|---|---|---|
| Ala 6 | Trp 6 | engineered mutation |
| Lys 7 | Gln 7 | conflict |
| Arg 41 | Lys 41 | conflict |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 21433.4 | |
| Non-Polymers* | Number of molecules | 13 |
| Total formula weight | 2298.7 | |
| All* | Total formula weight | 23732.1 |
