MolNFT v1 · #174966 · protein
Strategic design of catalytic lysine-targeting reversible covalent BCR-abl inhibitors
7CC2 · Tyrosine-protein kinase ABL1: “Strategic design of catalytic lysine-targeting reversible covalent BCR-abl inhibitors”. X-ray diffraction, 1 ligand (FVC), 6 pockets (best druggability 0.76). MolNFT v1 #174966 on GenesisL1: 3D…
- PDB
- 7CC2
- Type
- protein
- Length
- 529 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tyrosine-protein kinase ABL1
- EC
- 2.7.10.2
- UniProt
- P00519
- Ligands
- FVC
- Pockets
- 6 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase ABL1 (EC 2.7.10.2) | protein | 263 | 41% helix, 18% strand | P00519 |
| B | Tyrosine-protein kinase ABL1 (EC 2.7.10.2) | protein | 266 | 40% helix, 18% strand | P00519 |
Ligands and binding sites
- FVC · [4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2, 3-b]pyridin-3-yl]-2-methyl-phenyl]boronic acid · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1040 | 0.76 | 0.78 | 85 | empty |
| 2 | 276 | 0.62 | 0.80 | 37 | FVC |
| 3 | 71 | 0.51 | 0.84 | 16 | empty |
| 4 | 78 | 0.49 | 0.83 | 18 | empty |
| 5 | 95 | 0.47 | 0.80 | 19 | FVC |
Interfaces
1 interface between chains.
- A–B · 440 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 7CC2 · Strategic design of catalytic lysine-targeting reversible covalent BCR-ABL Inhibitors · the same entry in another collection · chain A against A, TM-score 1.00
- P00519 · AlphaFold monomer V2.0 prediction for tyrosine-protein kinase ABL1 (P00519) · 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 P00519
- Elsewhere: RCSB PDB 7CC2 · PDBe 7CC2 · UniProt P00519
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