MolNFT v1 · #21336 · protein
Crystal structure of human immunodeficiency virus type 1 reverse transcriptase (rt) in complex with janssen-R100943
1S6P · Pol polyprotein [contains: reverse transcriptase]: “Crystal structure of human immunodeficiency virus type 1 reverse transcriptase (rt) in complex with…”. X-ray diffraction, 2 ligands (IET, MG), 15 pockets (best druggability 0.80).…
- PDB
- 1S6P
- 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
- IET, MG
- Pockets
- 15 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 27% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Pol polyprotein [contains: reverse transcriptase] (EC 2.7.7.49) | protein | 552 | 28% helix, 21% strand | P03366 |
| B | Pol polyprotein [contains: reverse transcriptase] (EC 2.7.7.49) | protein | 427 | 27% helix, 15% strand | P03366 |
Ligands and binding sites
- IET · 1-(4-cyano-phenyl)-3-[2-(2,6-dichloro-phenyl)-1-imino-ethyl]-thiourea · ligand · chains A, B
- MG · Magnesium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 948 | 0.80 | 0.82 | 83 | IET |
| 2 | 875 | 0.75 | 0.79 | 80 | empty |
| 3 | 671 | 0.71 | 0.78 | 57 | empty |
| 4 | 311 | 0.67 | 0.82 | 41 | empty |
| 5 | 274 | 0.67 | 0.83 | 42 | empty |
Interfaces
1 interface between chains.
- A–B · 2625 Ų buried · 30 hydrogen bonds · protein-protein
Compared structures
- 1S6P · Crystal structure of human immunodeficiency virus type 1 reverse transcriptase (rt) in… · 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 1S6P · PDBe 1S6P · UniProt P03366
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