MolNFT v1 · #76659 · protein
The crystal structure of human ABL1 kinase domain in complex with dp- 987
3QRK · Tyrosine-protein kinase ABL1: “The crystal structure of human ABL1 kinase domain in complex with dp- 987”. X-ray diffraction, 1 ligand (9DP), 4 pockets (best druggability 0.72). MolNFT v1 #76659 on GenesisL1: 3D structure, binding…
- PDB
- 3QRK
- Type
- protein
- Length
- 270 residues
- Chains
- 1
- 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
- 9DP
- Pockets
- 4 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase ABL1 (EC 2.7.10.2) | protein | 270 | 41% helix, 17% strand | P00519 |
Ligands and binding sites
- 9DP · (3S)-6-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid · ligand · chains A
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 | 481 | 0.72 | 0.81 | 44 | 9DP |
| 2 | 57 | 0.49 | 0.85 | 14 | empty |
| 3 | 86 | 0.43 | 0.80 | 22 | empty |
| 4 | 86 | 0.36 | 0.75 | 18 | empty |
Compared structures
- 3QRK · The crystal structure of human abl1 kinase domain in complex with DP-987 · 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 0.89
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 3QRK · PDBe 3QRK · UniProt P00519
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