MolNFT v1 · #53242 · protein
Crystal structure of uk-453061 bound to HIV-1 reverse transcriptase (wild-type).
2WON: “Crystal structure of uk-453061 bound to HIV-1 reverse transcriptase (wild-type).”. X-ray diffraction, 1 ligand (ZZE), 16 pockets (best druggability 0.71). MolNFT v1 #53242 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 2WON
- Type
- protein
- Length
- 969 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HIV-1 reverse transcriptase
- EC
- 2.7.7.49
- UniProt
- P04585
- Ligands
- ZZE
- Pockets
- 16 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | HIV-1 reverse transcriptase (EC 2.7.7.49) | protein | 557 | 32% helix, 24% strand | P04585 |
| B | HIV-1 reverse transcriptase (EC 2.7.7.49) | protein | 412 | 36% helix, 19% strand | P04585 |
Ligands and binding sites
- ZZE · 5-{[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy}benzene-1,3-dicarbonitrile · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 536 | 0.71 | 0.80 | 43 | empty |
| 2 | 423 | 0.71 | 0.81 | 40 | empty |
| 3 | 255 | 0.70 | 0.85 | 38 | ZZE |
| 4 | 696 | 0.69 | 0.77 | 53 | empty |
| 5 | 258 | 0.62 | 0.80 | 34 | empty |
Interfaces
1 interface between chains.
- A–B · 2837 Ų buried · 28 hydrogen bonds · protein-protein
Compared structures
- 2WON · Crystal Structure of UK-453061 bound to HIV-1 Reverse Transcriptase (wild-type). · 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
- Every structure of UniProt P04585
- Elsewhere: RCSB PDB 2WON · PDBe 2WON · UniProt P04585
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