MolNFT v1 · #79954 · protein
Dimeric structure of a post-hydrolysis state of the ATP-binding cassette MJ0796 bound to ADP and pi
3TIF · Uncharacterized ABC transporter ATP-binding protein MJ0796: “Dimeric structure of a post-hydrolysis state of the ATP-binding cassette MJ0796 bound to ADP and pi”. X-ray diffraction, 3 ligands (ADP, NA, PI), 5 pockets (best…
- PDB
- 3TIF
- Type
- protein
- Length
- 462 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Uncharacterized ABC transporter ATP-binding protein MJ0796
- UniProt
- Q58206
- Ligands
- ADP, NA, PI
- Pockets
- 5 · best druggability 0.66
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Uncharacterized ABC transporter ATP-binding protein MJ0796 | protein | 230 | 37% helix, 28% strand | Q58206 |
| B | Uncharacterized ABC transporter ATP-binding protein MJ0796 | protein | 232 | 37% helix, 28% strand | Q58206 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · 2 copies · chains A, B
- NA · Sodium ion · metal · 2 copies · chains A, B
- PI · Hydrogenphosphate ion · ion · 2 copies · chains A, B
- IPA · Isopropyl alcohol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 262 | 0.66 | 0.83 | 33 | IPA |
| 2 | 406 | 0.64 | 0.78 | 48 | ADP, PI, NA |
| 3 | 376 | 0.64 | 0.79 | 47 | IPA, ADP, PI, NA |
| 4 | 207 | 0.60 | 0.81 | 21 | empty |
| 5 | 195 | 0.58 | 0.80 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 981 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 3TIF · Dimeric structure of a post-hydrolysis state of the ATP-binding cassette MJ0796 bound to… · the same entry in another collection · chain A against A, TM-score 1.00
- Q58206 · AlphaFold monomer V2.0 prediction for uncharacterized ABC transporter ATP-binding protein… · a predicted model of the same protein · chain A against A, TM-score 0.92
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 Q58206
- Elsewhere: RCSB PDB 3TIF · PDBe 3TIF · UniProt Q58206
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