MolNFT v1 · #10240 · protein
HIV-1 reverse transcriptase in complex with the inhibitor MSC194
1IKY · Pol polyprotein: “HIV-1 reverse transcriptase in complex with the inhibitor MSC194”. X-ray diffraction, 1 ligand (MSD), 15 pockets (best druggability 0.78). MolNFT v1 #10240 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 1IKY
- Type
- protein
- Length
- 962 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pol polyprotein
- EC
- 2.7.7.49
- UniProt
- P03366
- Ligands
- MSD
- Pockets
- 15 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Pol polyprotein (EC 2.7.7.49) | protein | 557 | 31% helix, 21% strand | P03366 |
| B | Pol polyprotein (EC 2.7.7.49) | protein | 405 | 37% helix, 19% strand | P03366 |
Ligands and binding sites
- MSD · 1-[2-(3-acetyl-2-hydroxy-6-methoxy-phenyl)-cyclopropyl]-3-(5-cyano-pyridin-2-yl)-thiourea · 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, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 675 | 0.78 | 0.83 | 64 | MSD |
| 2 | 771 | 0.73 | 0.78 | 72 | empty |
| 3 | 305 | 0.67 | 0.82 | 38 | empty |
| 4 | 285 | 0.62 | 0.80 | 36 | empty |
| 5 | 71 | 0.55 | 0.87 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 2620 Ų buried · 26 hydrogen bonds · protein-protein
Compared structures
- 1IKY · HIV-1 Reverse Transcriptase in Complex with the Inhibitor MSC194 · 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 1IKY · PDBe 1IKY · UniProt P03366
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