MolNFT v1 · #161326 · protein
Crystal structure of ULK2 in complexed with MRT67307
6QAU · SERINE/THREONINE-protein kinase ULK2: “Crystal structure of ULK2 in complexed with MRT67307”. X-ray diffraction, 2 ligands (1FV, CL), 6 pockets (best druggability 0.83). MolNFT v1 #161326 on GenesisL1: 3D structure, binding sites…
- PDB
- 6QAU
- Type
- protein
- Length
- 791 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase ULK2
- EC
- 2.7.11.1
- UniProt
- Q8IYT8
- Ligands
- 1FV, CL
- Pockets
- 6 · best druggability 0.83
Structure
x-ray diffraction · 3 distinct chains · 34% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase ULK2 (EC 2.7.11.1) | protein | 276 | 35% helix, 22% strand | Q8IYT8 |
| B | SERINE/THREONINE-protein kinase ULK2 (EC 2.7.11.1) | protein | 265 | 36% helix, 23% strand | Q8IYT8 |
| C | SERINE/THREONINE-protein kinase ULK2 (EC 2.7.11.1) | protein | 250 | 32% helix, 24% strand | Q8IYT8 |
Ligands and binding sites
- 1FV · N-{3-[(5-cyclopropyl-2-{[3-(morpholin-4-ylmethyl) phenyl]amino}pyrimidin-4-yl) amino]propyl}cyclobutanecarboxamide · ligand · 3 copies · chains A, B, C
- CL · Chloride ion · ion · chains A
- EDO · 1,2-ethanediol · additive · 9 copies · chains A, B, C
- GOL · Glycerol · additive · chains A
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 | 1004 | 0.83 | 0.84 | 105 | 1FV, EDO |
| 2 | 472 | 0.72 | 0.81 | 49 | 1FV, EDO, GOL |
| 3 | 851 | 0.71 | 0.76 | 66 | EDO |
| 4 | 113 | 0.51 | 0.81 | 19 | empty |
| 5 | 138 | 0.48 | 0.78 | 24 | empty |
Interfaces
2 interfaces between chains.
- B–C · 1886 Ų buried · 16 hydrogen bonds · protein-protein
- A–B · 751 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 6QAU · Crystal structure of ULK2 in complexed with MRT67307 · the same entry in another collection · chain A against A, TM-score 1.00
- Q8IYT8 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein kinase ULK2 (Q8IYT8) · a predicted model of the same protein · chain B against A, TM-score 0.93
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 Q8IYT8
- Elsewhere: RCSB PDB 6QAU · PDBe 6QAU · UniProt Q8IYT8
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