MolNFT v1 · #21175 · protein
Crystal structure of V106A mutant HIV-1 reverse transcriptase in complex with uc-781
1S1W: “Crystal structure of V106A mutant HIV-1 reverse transcriptase in complex with uc-781”. X-ray diffraction, 1 ligand (UC1), 14 pockets (best druggability 0.81). MolNFT v1 #21175 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 1S1W
- Type
- protein
- Length
- 929 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Reverse transcriptase
- EC
- 2.7.7.49
- UniProt
- P04585
- Ligands
- UC1
- Pockets
- 14 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Reverse transcriptase (EC 2.7.7.49) | protein | 525 | 32% helix, 23% strand | P04585 |
| B | Reverse transcriptase (EC 2.7.7.49) | protein | 404 | 37% helix, 22% strand | P04585 |
Ligands and binding sites
- UC1 · 2-methyl-furan-3-carbothioic acid [4-chloro-3-(3-methyl-but-2-enyloxy)-phenyl]-amide · ligand · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 970 | 0.81 | 0.82 | 85 | UC1 |
| 2 | 586 | 0.69 | 0.78 | 62 | empty |
| 3 | 468 | 0.63 | 0.76 | 37 | empty |
| 4 | 68 | 0.58 | 0.89 | 19 | empty |
| 5 | 191 | 0.51 | 0.77 | 26 | empty |
Interfaces
1 interface between chains.
- A–B · 2534 Ų buried · 27 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (oxidation).
Compared structures
- 1S1W · Crystal structure of V106A mutant HIV-1 reverse transcriptase in complex with UC-781 · 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 1S1W · PDBe 1S1W · UniProt P04585
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