Research workbench
Crystal structure of HIV-1 reverse transcriptase (rt) in complex with janssen-R147681
Analyse Crystal structure of HIV-1 reverse transcriptase (rt) in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1S6Q
- Type
- protein
- Length
- 979 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pol polyprotein [contains: reverse transcriptase]
- EC
- 2.7.7.49
- UniProt
- P03366
- Ligands
- TPB
- Pockets
- 18 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Pol polyprotein [contains: reverse transcriptase] (EC 2.7.7.49) | protein | 552 | 32% helix, 19% strand | P03366 |
| B | Pol polyprotein [contains: reverse transcriptase] (EC 2.7.7.49) | protein | 427 | 32% helix, 19% strand | P03366 |
Ligands and binding sites
- TPB · 4-[4-(2,4,6-trimethyl-phenylamino)-pyrimidin-2-ylamino]-benzonitrile · ligand · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1179 | 0.81 | 0.82 | 111 | TPB |
| 2 | 730 | 0.74 | 0.79 | 62 | empty |
| 3 | 635 | 0.69 | 0.77 | 41 | empty |
| 4 | 322 | 0.67 | 0.81 | 39 | empty |
| 5 | 303 | 0.59 | 0.78 | 34 | empty |
Interfaces
1 interface between chains.
- A–B · 2558 Ų buried · 27 hydrogen bonds · protein-protein
Compared structures
- 1S6Q · Crystal structure of HIV-1 reverse transcriptase (rt) in complex with janssen-R147681 · 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 1S6Q · PDBe 1S6Q · UniProt P03366
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