MolNFT v1 · #37314 · protein
X-ray crystal structure of HIV-1 protease crm mutant complexed with atazanavir (bms-232632)
2FXE · Pol protein: “X-ray crystal structure of HIV-1 protease crm mutant complexed with atazanavir (bms-232632)”. X-ray diffraction, 2 ligands (DR7, SO4), 1 pocket (best druggability 0.72). MolNFT v1 #37314 on GenesisL1: 3D structure…
- PDB
- 2FXE
- Type
- protein
- Length
- 198 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pol protein
- EC
- 3.4.23.16
- Ligands
- DR7, SO4
- Pockets
- 1 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 4% helix, 56% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Pol protein (EC 3.4.23.16) | protein | 99 | 4% helix, 56% strand | — |
Ligands and binding sites
- DR7 · (3S,8S,9S,12S)-3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-2,5, 6,10,13-pentaazatetradecanedioic acid dimethyl ester · ligand · chains A, B
- SO4 · Sulfate ion · ion · 3 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A, B
- ACT · Acetate ion · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 418 | 0.72 | 0.82 | 44 | DR7 |
Interfaces
1 interface between chains.
- A–B · 1835 Ų buried · 39 hydrogen bonds · protein-protein
Compared structures
- 2FXE · X-ray crystal structure of HIV-1 protease CRM mutant complexed with atazanavir… · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Elsewhere: RCSB PDB 2FXE · PDBe 2FXE
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