MolNFT v1 · #52528 · protein
Crystal structure of chimaeric BCL2-xl and phenyl tetrahydroisoquinoline amide complex
2W3L · Apoptosis regulator BCL-2: “Crystal structure of chimaeric BCL2-xl and phenyl tetrahydroisoquinoline amide complex”. X-ray diffraction, 1 ligand (DRO), 4 pockets (best druggability 0.66). MolNFT v1 #52528 on GenesisL1: 3D structure…
- PDB
- 2W3L
- Type
- protein
- Length
- 283 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Apoptosis regulator BCL-2
- UniProt
- P10415
- Ligands
- DRO
- Pockets
- 4 · best druggability 0.66
Structure
x-ray diffraction · 2 distinct chains · 72% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Apoptosis regulator BCL-2 | protein | 141 | 72% helix, 0% strand | P10415 |
| B | Apoptosis regulator BCL-2 | protein | 142 | 73% helix, 0% strand | P10415 |
Ligands and binding sites
- DRO · 1-(2-{[(3S)-3-(aminomethyl)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}phenyl)-4-chloro-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 588 | 0.66 | 0.76 | 42 | empty |
| 2 | 81 | 0.36 | 0.75 | 14 | DRO |
| 3 | 93 | 0.34 | 0.73 | 10 | DRO |
| 4 | 60 | 0.29 | 0.74 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 283 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 2W3L · Crystal Structure of Chimaeric Bcl2-xL and Phenyl Tetrahydroisoquinoline Amide Complex · 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 B against A, TM-score 0.97
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 2W3L · PDBe 2W3L · UniProt P10415
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