MolNFT v1 · #2580 · protein
Crystal structure of HIV-1 reverse transcriptase in complex with BM+50.0934
1C0U · HIV-1 reverse transcriptase (a-chain): “Crystal structure of HIV-1 reverse transcriptase in complex with BM+50.0934”. X-ray diffraction, 1 ligand (BM5), 15 pockets (best druggability 0.79). MolNFT v1 #2580 on GenesisL1: 3D…
- PDB
- 1C0U
- Type
- protein
- Length
- 953 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HIV-1 reverse transcriptase (a-chain); HIV-1 reverse transcriptase (B-chain)
- EC
- 2.7.7.49
- UniProt
- P04585
- Ligands
- BM5
- Pockets
- 15 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | HIV-1 reverse transcriptase (a-chain) (EC 2.7.7.49) | protein | 539 | 30% helix, 24% strand | P04585 |
| B | HIV-1 reverse transcriptase (B-chain) (EC 2.7.7.49) | protein | 414 | 35% helix, 20% strand | P04585 |
Ligands and binding sites
- BM5 · (R)-(+) 5(9bh)-oxo-9B-phenyl-2,3-dihydrothiazolo[2,3-a]isoindol-3-carboxylic acid methyl ester · ligand · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1154 | 0.79 | 0.80 | 115 | BM5 |
| 2 | 456 | 0.74 | 0.83 | 47 | empty |
| 3 | 566 | 0.66 | 0.76 | 65 | empty |
| 4 | 376 | 0.61 | 0.77 | 34 | empty |
| 5 | 139 | 0.60 | 0.84 | 27 | empty |
Interfaces
1 interface between chains.
- A–B · 2600 Ų buried · 30 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (oxidation).
Compared structures
- 1C0U · Crystal structure of HIV-1 reverse transcriptase in complex with BM+50.0934 · 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 1C0U · PDBe 1C0U · UniProt P04585
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