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Crystal structure of mouse cryptochrome 1 in complex with TH301 compound

Analyse Crystal structure of mouse cryptochrome 1 in complex with TH301 compound in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6KX7
Type: protein
Length: 476 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Cryptochrome-1
UniProt: P97784
Ligands: DYX
Pockets: 3 · best druggability 0.74

Structure

x-ray diffraction · 1 distinct chain · 51% helix, 8% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Cryptochrome-1	protein	476	51% helix, 8% strand	P97784

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 · 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, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	464	0.74	0.83	39	DYX
2	616	0.73	0.80	37	empty
3	88	0.39	0.77	18	empty

Compared structures

6KX7 · Crystal structure of mouse Cryptochrome 1 in complex with TH301 compound · the same entry in another collection · chain A against A, TM-score 1.00
P97784 · AlphaFold monomer V2.0 prediction for cryptochrome-1 (P97784) · a predicted model of the same protein · chain A against A, TM-score 0.99

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 P97784
Elsewhere: RCSB PDB 6KX7 · PDBe 6KX7 · UniProt P97784

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