MolNFT v1 · #155110 · protein
Crystal structure of mouse cryptochrome 2 in complex with TH301 compound
6KX8 · Cryptochrome-2: “Crystal structure of mouse cryptochrome 2 in complex with TH301 compound”. X-ray diffraction, 1 ligand (DYX), 7 pockets (best druggability 0.79). MolNFT v1 #155110 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6KX8
- Type
- protein
- Length
- 940 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cryptochrome-2
- UniProt
- Q9R194
- Ligands
- DYX
- Pockets
- 7 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 50% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cryptochrome-2 | protein | 469 | 50% helix, 8% strand | Q9R194 |
| B | Cryptochrome-2 | protein | 471 | 51% helix, 8% strand | Q9R194 |
Ligands and binding sites
- DYX · 1-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-5,5-bis(oxidanylidene)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentane-1-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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1106 | 0.79 | 0.81 | 95 | DYX |
| 2 | 541 | 0.74 | 0.81 | 41 | empty |
| 3 | 387 | 0.74 | 0.84 | 42 | DYX |
| 4 | 454 | 0.69 | 0.80 | 33 | empty |
| 5 | 252 | 0.57 | 0.78 | 35 | empty |
Interfaces
1 interface between chains.
- A–B · 1040 Ų buried · 10 hydrogen bonds · protein-protein
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 Q9R194
- Elsewhere: RCSB PDB 6KX8 · PDBe 6KX8 · UniProt Q9R194
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