MolNFT v1 · #67287 · protein
HIV-1 reverse transcriptase with the inhibitor beta-thujaplicinol bound at the RNase H active site
3IG1 · HIV-1 reverse transcriptase P66 subunit: “HIV-1 reverse transcriptase with the inhibitor beta-thujaplicinol bound at the RNase H active site”. X-ray diffraction, 2 ligands (JTH, MN), 19 pockets (best druggability 0.74). MolNFT v1…
- PDB
- 3IG1
- Type
- protein
- Length
- 961 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HIV-1 reverse transcriptase P66 subunit; HIV-1 reverse transcriptase P51 subunit
- EC
- 2.7.7.49
- UniProt
- P03366
- Ligands
- JTH, MN
- Pockets
- 19 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 31% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | HIV-1 reverse transcriptase P66 subunit (EC 2.7.7.49) | protein | 552 | 28% helix, 24% strand | P03366 |
| B | HIV-1 reverse transcriptase P51 subunit (EC 2.7.7.49) | protein | 409 | 35% helix, 20% strand | P03366 |
Ligands and binding sites
- JTH · 2,7-dihydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one · ligand · chains A
- MN · Manganese (II) ion · metal · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
19 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 144 | 0.74 | 0.92 | 23 | empty |
| 2 | 484 | 0.74 | 0.82 | 41 | empty |
| 3 | 542 | 0.71 | 0.80 | 47 | empty |
| 4 | 439 | 0.68 | 0.79 | 41 | empty |
| 5 | 508 | 0.67 | 0.78 | 75 | empty |
Interfaces
1 interface between chains.
- A–B · 2789 Ų buried · 27 hydrogen bonds · protein-protein
Compared structures
- 3IG1 · HIV-1 Reverse Transcriptase with the Inhibitor beta-Thujaplicinol Bound at the RNase H… · 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 P03366
- Elsewhere: RCSB PDB 3IG1 · PDBe 3IG1 · UniProt P03366
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