MolNFT v1 · #106864 · protein
The pathway of binding of the intrinsically disordered mitochondrial inhibitor protein to F1-ATPase
4TSF · ATP synthase subunit alpha, mitochondrial: “The pathway of binding of the intrinsically disordered mitochondrial inhibitor protein to F1-ATPase”. X-ray diffraction, 3 ligands (ATP, ADP, MG), 20 pockets (best druggability 0.88).…
- PDB
- 4TSF
- Type
- protein
- Length
- 3,109 residues
- Chains
- 9
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ATP synthase subunit alpha, mitochondrial; ATP synthase subunit beta, mitochondrial; ATP…
- EC
- 3.6.3.14
- UniProt
- P19483, P00829, P05631, P01096
- Ligands
- ATP, ADP, MG
- Pockets
- 20 · best druggability 0.88
Structure
x-ray diffraction · 9 distinct chains · 42% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | ATP synthase subunit alpha, mitochondrial | protein | 485 | 40% helix, 21% strand | P19483 |
| B | ATP synthase subunit alpha, mitochondrial | protein | 485 | 40% helix, 19% strand | P19483 |
| C | ATP synthase subunit alpha, mitochondrial | protein | 479 | 41% helix, 19% strand | P19483 |
| D | ATP synthase subunit beta, mitochondrial (EC 3.6.3.14) | protein | 469 | 39% helix, 22% strand | P00829 |
| E | ATP synthase subunit beta, mitochondrial (EC 3.6.3.14) | protein | 470 | 38% helix, 19% strand | P00829 |
| F | ATP synthase subunit beta, mitochondrial (EC 3.6.3.14) | protein | 466 | 37% helix, 20% strand | P00829 |
| G | ATP synthase subunit gamma, mitochondrial | protein | 196 | 72% helix, 2% strand | P05631 |
| I | ATPase inhibitor, mitochondrial | protein | 41 | 85% helix, 0% strand | P01096 |
| H | ATPase inhibitor, mitochondrial | protein | 18 | 89% helix, 0% strand | P01096 |
Ligands and binding sites
- ATP · Adenosine-5'-triphosphate · ligand · 3 copies · chains A, D, B, E, C, F
- ADP · Adenosine-5'-diphosphate · ligand · 2 copies · chains C, D, B, F
- MG · Magnesium ion · metal · 5 copies · chains A, B, C, D, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 787 | 0.88 | 0.91 | 95 | ATP, MG |
| 2 | 733 | 0.88 | 0.92 | 82 | ATP, MG |
| 3 | 1197 | 0.84 | 0.85 | 117 | ADP, MG |
| 4 | 771 | 0.83 | 0.86 | 72 | ATP, MG |
| 5 | 574 | 0.82 | 0.88 | 63 | empty |
Interfaces
19 interfaces between chains.
- A–D · 2576 Ų buried · 28 hydrogen bonds · protein-protein
- C–F · 2467 Ų buried · 31 hydrogen bonds · protein-protein
- B–F · 2227 Ų buried · 30 hydrogen bonds · protein-protein
- C–D · 2122 Ų buried · 29 hydrogen bonds · protein-protein
- B–E · 2110 Ų buried · 23 hydrogen bonds · protein-protein
Compared structures
- 4TSF · The Pathway of Binding of the Intrinsically Disordered Mitochondrial Inhibitor Protein to… · the same entry in another collection · chain H against H, TM-score 1.00
- P19483 · AlphaFold monomer V2.0 prediction for ATP synthase subunit alpha, mitochondrial (P19483) · a predicted model of the same protein · chain A against A, TM-score 0.99
- P00829 · AlphaFold monomer V2.0 prediction for ATP synthase subunit beta, mitochondrial (P00829) · a predicted model of the same protein · chain E against A, TM-score 0.98
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 P19483
- Every structure of UniProt P00829
- Every structure of UniProt P05631
- Every structure of UniProt P01096
- Elsewhere: RCSB PDB 4TSF · PDBe 4TSF · UniProt P19483 · UniProt P00829 · UniProt P05631 · UniProt P01096
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