MolNFT v1 · #183439 · protein
Alpha-1 antitrypsin C232S complexed with CMPD3
7NPK · Alpha-1-antitrypsin: “Alpha-1 antitrypsin C232S complexed with CMPD3”. X-ray diffraction, 1 ligand (UL2), 4 pockets (best druggability 0.75). MolNFT v1 #183439 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7NPK
- Type
- protein
- Length
- 352 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alpha-1-antitrypsin
- UniProt
- P01009
- Ligands
- UL2
- Pockets
- 4 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 32% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Alpha-1-antitrypsin | protein | 352 | 32% helix, 32% strand | P01009 |
Ligands and binding sites
- UL2 · N-((1S,2R)-1-hydroxy-1-(o-tolyl)pentan-2-yl)-2-oxo-2,3-dihydrobenzo[d]oxazole-5-carboxamide · ligand · chains A
- GOL · Glycerol · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 173 | 0.75 | 0.90 | 29 | UL2 |
| 2 | 170 | 0.60 | 0.82 | 32 | GOL |
| 3 | 66 | 0.44 | 0.82 | 27 | empty |
| 4 | 67 | 0.30 | 0.74 | 18 | empty |
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 P01009
- Elsewhere: RCSB PDB 7NPK · PDBe 7NPK · UniProt P01009
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