MolNFT v1 · #108966 · protein
Structure of ULK1 bound to an inhibitor
4WNO · SERINE/THREONINE-protein kinase ULK1: “Structure of ULK1 bound to an inhibitor”. X-ray diffraction, 1 ligand (3RF), 3 pockets (best druggability 0.64). MolNFT v1 #108966 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4WNO
- Type
- protein
- Length
- 273 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase ULK1
- EC
- 2.7.11.1
- UniProt
- O75385
- Ligands
- 3RF
- Pockets
- 3 · best druggability 0.64
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase ULK1 (EC 2.7.11.1) | protein | 273 | 37% helix, 20% strand | O75385 |
Ligands and binding sites
- 3RF · N~2~-(4-aminophenyl)-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 308 | 0.64 | 0.80 | 33 | 3RF |
| 2 | 62 | 0.35 | 0.78 | 15 | empty |
| 3 | 56 | 0.28 | 0.74 | 16 | empty |
Modifications
Observed in the structure: 1 modified (phosphorylation).
Compared structures
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 O75385
- Elsewhere: RCSB PDB 4WNO · PDBe 4WNO · UniProt O75385
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