MolNFT v1 · #135533 · protein

Crystal structure of the ATP-gated P2X7 ion channel bound to allosteric antagonist A804598

5U1V · P2X purinoceptor: “Crystal structure of the ATP-gated P2X7 ion channel bound to allosteric antagonist A804598”. X-ray diffraction, 2 ligands (7S1, NAG), 3 pockets (best druggability 0.54). MolNFT v1 #135533 on GenesisL1: 3D…

PDB: 5U1V
Type: protein
Length: 320 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: P2X purinoceptor
UniProt: G1M6C4
Ligands: 7S1, NAG
Pockets: 3 · best druggability 0.54

Structure

x-ray diffraction · 1 distinct chain · 20% helix, 47% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	P2X purinoceptor	protein	320	20% helix, 47% strand	G1M6C4

Ligands and binding sites

7S1 · N-cyano-N'-[(1R)-1-phenylethyl]-N''-quinolin-5-ylguanidine · ligand · chains A
NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 4 copies · 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.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	251	0.54	0.77	33	empty
2	68	0.39	0.79	19	empty
3	82	0.38	0.76	14	empty

Modifications

Observed in the structure: 5 disulfide, 3 glycan (disulfide, N-glycosylation).

Compared structures

5U1V · Crystal structure of the ATP-gated P2X7 ion channel bound to allosteric antagonist A804598 · the same entry in another collection · chain A against A, TM-score 1.00

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 G1M6C4
Elsewhere: RCSB PDB 5U1V · PDBe 5U1V · UniProt G1M6C4

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