MolNFT v1 · #11395 · protein
Crystal structure of Y181C mutant HIV-1 reverse transcriptase in complex with pett-2
1JLC · HIV-1 rt a-chain: “Crystal structure of Y181C mutant HIV-1 reverse transcriptase in complex with pett-2”. X-ray diffraction, 1 ligand (FTC), 10 pockets (best druggability 0.81). MolNFT v1 #11395 on GenesisL1: 3D structure, binding…
- PDB
- 1JLC
- Type
- protein
- Length
- 937 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HIV-1 rt a-chain; HIV-1 rt B-chain
- EC
- 2.7.7.49
- UniProt
- P04585
- Ligands
- FTC
- Pockets
- 10 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | HIV-1 rt a-chain (EC 2.7.7.49) | protein | 535 | 32% helix, 19% strand | P04585 |
| B | HIV-1 rt B-chain (EC 2.7.7.49) | protein | 402 | 37% helix, 21% strand | P04585 |
Ligands and binding sites
- FTC · N-[[3-fluoro-4-ethoxy-pyrid-2-yl]ethyl]-N'-[5-chloro-pyridyl]-thiourea · ligand · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1009 | 0.81 | 0.82 | 90 | FTC |
| 2 | 715 | 0.74 | 0.80 | 77 | empty |
| 3 | 525 | 0.64 | 0.76 | 41 | empty |
| 4 | 479 | 0.64 | 0.76 | 52 | empty |
| 5 | 137 | 0.59 | 0.83 | 28 | empty |
Interfaces
1 interface between chains.
- A–B · 2762 Ų buried · 26 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (oxidation).
Compared structures
- 1JLC · Crystal structure of Y181C mutant HIV-1 reverse transcriptase in complex with pett-2 · 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 1JLC · PDBe 1JLC · UniProt P04585
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