MolNFT v1 · #21172 · protein
Crystal structure of L100I mutant HIV-1 reverse transcriptase in complex with uc-781
1S1T: “Crystal structure of L100I mutant HIV-1 reverse transcriptase in complex with uc-781”. X-ray diffraction, 2 ligands (UC1, PO4), 17 pockets (best druggability 0.80). MolNFT v1 #21172 on GenesisL1: 3D structure, binding sites and…
- PDB
- 1S1T
- Type
- protein
- Length
- 950 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Reverse transcriptase
- EC
- 2.7.7.49
- UniProt
- P04585
- Ligands
- UC1, PO4
- Pockets
- 17 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Reverse transcriptase (EC 2.7.7.49) | protein | 534 | 31% helix, 22% strand | P04585 |
| B | Reverse transcriptase (EC 2.7.7.49) | protein | 416 | 36% helix, 20% strand | P04585 |
Ligands and binding sites
- UC1 · 2-methyl-furan-3-carbothioic acid [4-chloro-3-(3-methyl-but-2-enyloxy)-phenyl]-amide · ligand · chains A, B
- PO4 · Phosphate ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 947 | 0.80 | 0.81 | 83 | UC1 |
| 2 | 532 | 0.75 | 0.82 | 47 | empty |
| 3 | 473 | 0.67 | 0.79 | 38 | empty |
| 4 | 90 | 0.64 | 0.90 | 21 | empty |
| 5 | 400 | 0.60 | 0.76 | 40 | empty |
Interfaces
1 interface between chains.
- A–B · 2698 Ų buried · 38 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (oxidation).
Compared structures
- 1S1T · Crystal structure of L100I mutant HIV-1 reverse transcriptase in complex with UC-781 · 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 1S1T · PDBe 1S1T · UniProt P04585
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