MolNFT v1 · #79900 · protein
Crystal structure of subunit B mutant H156A of the A1AO ATP synthase
3TGW · V-type ATP synthase beta chain: “Crystal structure of subunit B mutant H156A of the A1AO ATP synthase”. X-ray diffraction, 2 ligands (AES, CL), 10 pockets (best druggability 0.86). MolNFT v1 #79900 on GenesisL1: 3D structure…
- PDB
- 3TGW
- Type
- protein
- Length
- 886 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- V-type ATP synthase beta chain
- EC
- 3.6.3.14
- UniProt
- Q60187
- Ligands
- AES, CL
- Pockets
- 10 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | V-type ATP synthase beta chain (EC 3.6.3.14) | protein | 445 | 36% helix, 22% strand | Q60187 |
| B | V-type ATP synthase beta chain (EC 3.6.3.14) | protein | 441 | 35% helix, 22% strand | Q60187 |
Ligands and binding sites
- AES · 4-(2-aminoethyl)benzenesulfonyl fluoride · ligand · chains B
- CL · Chloride ion · ion · 2 copies · chains A, B
- GOL · Glycerol · additive · 9 copies · chains A, B
- P33 · 3,6,9,12,15,18-hexaoxaicosane-1,20-diol · additive · chains A
- PG4 · Tetraethylene glycol · additive · chains A, B
- PG0 · 2-(2-methoxyethoxy)ethanol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 346 | 0.86 | 0.96 | 41 | PG4 |
| 2 | 1086 | 0.80 | 0.81 | 94 | GOL |
| 3 | 265 | 0.56 | 0.77 | 44 | GOL |
| 4 | 189 | 0.48 | 0.76 | 30 | empty |
| 5 | 135 | 0.43 | 0.76 | 26 | empty |
Interfaces
1 interface between chains.
- A–B · 2491 Ų buried · 42 hydrogen bonds · protein-protein
Compared structures
- 3TGW · Crystal structure of subunit B mutant H156A of the A1AO ATP synthase · the same entry in another collection · chain A against A, TM-score 1.00
- Q60187 · AlphaFold monomer V2.0 prediction for V-type ATP synthase beta chain (Q60187) · a predicted model of the same protein · chain B against A, TM-score 0.87
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 Q60187
- Elsewhere: RCSB PDB 3TGW · PDBe 3TGW · UniProt Q60187
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