MolNFT v1 · #135532 · protein
Crystal structure of the ATP-gated P2X7 ion channel bound to allosteric antagonist A740003
5U1U · P2X purinoceptor: “Crystal structure of the ATP-gated P2X7 ion channel bound to allosteric antagonist A740003”. X-ray diffraction, 2 ligands (7S4, NAG), 2 pockets (best druggability 0.62). MolNFT v1 #135532 on GenesisL1: 3D…
- PDB
- 5U1U
- Type
- protein
- Length
- 314 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- P2X purinoceptor
- UniProt
- G1M6C4
- Ligands
- 7S4, NAG
- Pockets
- 2 · best druggability 0.62
Structure
x-ray diffraction · 1 distinct chain · 19% helix, 46% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | P2X purinoceptor | protein | 314 | 19% helix, 46% strand | G1M6C4 |
Ligands and binding sites
- 7S4 · N-{(1R)-1-[N''-cyano-N'-(quinolin-5-yl) carbamimidamido]-2,2-dimethylpropyl}-2-(3,4-dimethoxyphenyl)acetamide · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 298 | 0.62 | 0.79 | 38 | empty |
| 2 | 72 | 0.33 | 0.74 | 14 | empty |
Modifications
Observed in the structure: 5 disulfide, 3 glycan (disulfide, N-glycosylation).
Compared structures
- 5U1U · Crystal structure of the ATP-gated P2X7 ion channel bound to allosteric antagonist A740003 · 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 5U1U · PDBe 5U1U · UniProt G1M6C4
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