MolNFT v1 · #76658 · protein
The crystal structure of human ABL1 kinase domain T315I mutant in complex with dcc-2036
3QRJ · Tyrosine-protein kinase ABL1: “The crystal structure of human ABL1 kinase domain T315I mutant in complex with dcc-2036”. X-ray diffraction, 1 ligand (919), 7 pockets (best druggability 0.81). MolNFT v1 #76658 on GenesisL1: 3D…
- PDB
- 3QRJ
- Type
- protein
- Length
- 523 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
- 919
- Pockets
- 7 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase ABL1 (EC 2.7.10.2) | protein | 258 | 43% helix, 17% strand | P00519 |
| B | Tyrosine-protein kinase ABL1 (EC 2.7.10.2) | protein | 265 | 43% helix, 17% strand | P00519 |
Ligands and binding sites
- 919 · 4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 963 | 0.81 | 0.82 | 108 | 919 |
| 2 | 501 | 0.65 | 0.77 | 40 | empty |
| 3 | 83 | 0.49 | 0.82 | 16 | empty |
| 4 | 71 | 0.48 | 0.83 | 15 | empty |
| 5 | 84 | 0.38 | 0.77 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 289 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 3QRJ · The crystal structure of human abl1 kinase domain T315I mutant in complex with DCC-2036 · 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 A against A, TM-score 0.91
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 3QRJ · PDBe 3QRJ · UniProt P00519
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