Research workbench
Solution structure of the anti-apoptotic protein BCL-2 complexed with an acyl-sulfonamide-based ligand
Analyse Solution structure of the anti-apoptotic protein BCL-2 complexed with an… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1YSW
- Type
- protein
- Length
- 164 residues
- Chains
- 1
- Method
- solution nmr
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Apoptosis regulator BCL-2
- UniProt
- P10415
- Ligands
- 43B
- Pockets
- 6 · best druggability 0.65
Structure
solution nmr · 1 distinct chain · 66% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Apoptosis regulator BCL-2 | protein | 164 | 66% helix, 0% strand | P10415 |
Ligands and binding sites
- 43B · 3-nitro-N-{4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]benzoyl}-4-{[2-(phenylsulfanyl)ethyl]amino}benzenesulfonamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 60 | 0.65 | 0.93 | 19 | empty |
| 2 | 57 | 0.58 | 0.90 | 16 | empty |
| 3 | 105 | 0.46 | 0.79 | 18 | empty |
| 4 | 120 | 0.43 | 0.76 | 20 | empty |
| 5 | 70 | 0.37 | 0.78 | 22 | empty |
Compared structures
- 1YSW · Solution structure of the anti-apoptotic protein Bcl-2 complexed with an… · the same entry in another collection · chain A against A, TM-score 1.00
- P10415 · AlphaFold monomer V2.0 prediction for apoptosis regulator BCL-2 (P10415) · a predicted model of the same protein · chain A against A, TM-score 0.83
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 P10415
- Elsewhere: RCSB PDB 1YSW · PDBe 1YSW · UniProt P10415
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