MolNFT v1 · #66993 · protein
Structural characterization for the nucleotide binding ability of subunit a with SO4 of the A1AO ATP synthase
3I72 · A-type ATP synthase catalytic subunit a: “Structural characterization for the nucleotide binding ability of subunit a with SO4 of the A1AO ATP synthase”. X-ray diffraction, 1 ligand (SO4), 7 pockets (best druggability 0.66). MolNFT…
- PDB
- 3I72
- Type
- protein
- Length
- 514 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- A-type ATP synthase catalytic subunit a
- EC
- 3.6.3.14
- UniProt
- O57728
- Ligands
- SO4
- Pockets
- 7 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 35% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | A-type ATP synthase catalytic subunit a (EC 3.6.3.14) | protein | 514 | 35% helix, 19% strand | O57728 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · chains A
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 3 copies · chains A
- TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · chains A
- ACY · Acetic acid · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 446 | 0.66 | 0.79 | 45 | empty |
| 2 | 146 | 0.62 | 0.85 | 17 | empty |
| 3 | 128 | 0.47 | 0.78 | 20 | MPD |
| 4 | 67 | 0.33 | 0.76 | 16 | SO4 |
| 5 | 79 | 0.32 | 0.74 | 14 | MPD |
Compared structures
- 3I72 · Structural characterization for the nucleotide binding ability of subunit A with SO4 of… · the same entry in another collection · chain A against A, TM-score 1.00
- O57728 · AlphaFold monomer V2.0 prediction for V-type ATP synthase alpha chain (O57728) · a predicted model of the same protein · chain A against A, TM-score 0.94
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 O57728
- Elsewhere: RCSB PDB 3I72 · PDBe 3I72 · UniProt O57728
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