MolNFT v1 · #107047 · protein
An ligand-observed mass spectrometry-based approach integrated into the fragment based lead discovery pipeline
4TYA · Polyprotein: “An ligand-observed mass spectrometry-based approach integrated into the fragment based lead discovery pipeline”. X-ray diffraction, 1 ligand (3AE), 20 pockets (best druggability 0.80). MolNFT v1 #107047 on GenesisL1…
- PDB
- 4TYA
- Type
- protein
- Length
- 2,176 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Polyprotein
- EC
- 2.7.7.48
- UniProt
- D0PY27
- Ligands
- 3AE
- Pockets
- 20 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Polyprotein (EC 2.7.7.48) | protein | 544 | 48% helix, 16% strand | D0PY27 |
Ligands and binding sites
- 3AE · 4-(trifluoromethyl)benzoic acid · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1044 | 0.80 | 0.81 | 80 | 3AE |
| 2 | 1029 | 0.80 | 0.81 | 85 | 3AE |
| 3 | 934 | 0.79 | 0.81 | 82 | 3AE |
| 4 | 906 | 0.79 | 0.81 | 81 | 3AE |
| 5 | 892 | 0.73 | 0.77 | 78 | empty |
Interfaces
4 interfaces between chains.
- A–B · 601 Ų buried · 9 hydrogen bonds · protein-protein
- B–D · 492 Ų buried · 4 hydrogen bonds · protein-protein
- A–C · 261 Ų buried · 4 hydrogen bonds · protein-protein
- B–C · 52 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 4TYA · An Ligand-observed Mass Spectrometry-based Approach Integrated into the Fragment Based… · the same entry in another collection · chain D against D, 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 D0PY27
- Elsewhere: RCSB PDB 4TYA · PDBe 4TYA · UniProt D0PY27
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