MolNFT v1 · #17312 · protein
Structural basis for the auto-inhibition of C-abl tyrosine kinase
1OPJ · Proto-oncogene tyrosine-protein kinase ABL1: “Structural basis for the auto-inhibition of C-abl tyrosine kinase”. X-ray diffraction, 3 ligands (MYR, STI, CL), 6 pockets (best druggability 0.82). MolNFT v1 #17312 on GenesisL1: 3D…
- PDB
- 1OPJ
- Type
- protein
- Length
- 575 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Proto-oncogene tyrosine-protein kinase ABL1
- EC
- 2.7.1.112
- UniProt
- P00520
- Ligands
- MYR, STI, CL
- Pockets
- 6 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Proto-oncogene tyrosine-protein kinase ABL1 (EC 2.7.1.112) | protein | 287 | 41% helix, 15% strand | P00520 |
| B | Proto-oncogene tyrosine-protein kinase ABL1 (EC 2.7.1.112) | protein | 288 | 42% helix, 15% strand | P00520 |
Ligands and binding sites
- MYR · Myristic acid · ligand · 2 copies · chains A, B
- STI · 4-(4-methyl-piperazin-1-ylmethyl)-N-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1091 | 0.82 | 0.83 | 107 | MYR |
| 2 | 649 | 0.77 | 0.82 | 61 | STI |
| 3 | 615 | 0.77 | 0.82 | 64 | CL, STI |
| 4 | 98 | 0.60 | 0.87 | 20 | MYR |
| 5 | 90 | 0.38 | 0.76 | 27 | empty |
Interfaces
1 interface between chains.
- A–B · 785 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 1OPJ · Structural basis for the auto-inhibition of c-Abl tyrosine kinase · the same entry in another collection · chain A against A, TM-score 1.00
- P00520 · AlphaFold monomer V2.0 prediction for tyrosine-protein kinase ABL1 (P00520) · a predicted model of the same protein · chain B against A, TM-score 0.90
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 P00520
- Elsewhere: RCSB PDB 1OPJ · PDBe 1OPJ · UniProt P00520
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.