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Crystal structure of mouse cryptochrome 1 in complex with compound KL201

Analyse Crystal structure of mouse cryptochrome 1 in complex with compound KL201 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6LUE
Type: protein
Length: 941 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Cryptochrome-1
UniProt: P97784
Ligands: EUL
Pockets: 7 · best druggability 0.75

Structure

x-ray diffraction · 2 distinct chains · 52% helix, 7% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Cryptochrome-1	protein	469	52% helix, 7% strand	P97784
B	Cryptochrome-1	protein	472	51% helix, 7% strand	P97784

Ligands and binding sites

EUL · 2-bromanyl-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzamide · 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, 6 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	711	0.75	0.80	54	empty
2	368	0.72	0.84	37	EUL
3	493	0.72	0.81	32	empty
4	505	0.71	0.80	39	empty
5	627	0.71	0.78	71	empty

Interfaces

1 interface between chains.

A–B · 993 Å² buried · 10 hydrogen bonds · protein-protein

Compared structures

6LUE · Crystal structure of mouse Cryptochrome 1 in complex with compound KL201 · 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 6LUE · PDBe 6LUE · UniProt P97784

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