MolNFT v1 · #94078 · protein
Structure of the ecfa-a' heterodimer bound to ADP
4HLU · Putative ABC transporter ATP-binding protein TM_0222: “Structure of the ecfa-a' heterodimer bound to ADP”. X-ray diffraction, 1 ligand (ADP), 13 pockets (best druggability 0.83). MolNFT v1 #94078 on GenesisL1: 3D structure, binding…
- PDB
- 4HLU
- Type
- protein
- Length
- 1,024 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative ABC transporter ATP-binding protein TM_0222; Energy-coupling factor transporter…
- EC
- 3.6.3.-
- UniProt
- Q9WY65, Q9X1Z1
- Ligands
- ADP
- Pockets
- 13 · best druggability 0.83
Structure
x-ray diffraction · 3 distinct chains · 36% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Putative ABC transporter ATP-binding protein TM_0222 (EC 3.6.3.-) | protein | 265 | 41% helix, 22% strand | Q9WY65 |
| D | Energy-coupling factor transporter ATP-binding protein ecfa (EC 3.6.3.-) | protein | 245 | 34% helix, 18% strand | Q9X1Z1 |
| C | Energy-coupling factor transporter ATP-binding protein ecfa (EC 3.6.3.-) | protein | 249 | 34% helix, 24% strand | Q9X1Z1 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · 4 copies · chains A, D, B, C
- ACT · Acetate ion · additive · 5 copies · chains A, D, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1025 | 0.83 | 0.84 | 121 | ACT |
| 2 | 497 | 0.79 | 0.86 | 61 | ACT |
| 3 | 590 | 0.67 | 0.77 | 72 | ADP, ACT |
| 4 | 189 | 0.65 | 0.84 | 25 | empty |
| 5 | 83 | 0.58 | 0.87 | 16 | empty |
Interfaces
5 interfaces between chains.
- B–C · 1276 Ų buried · 12 hydrogen bonds · protein-protein
- A–D · 1245 Ų buried · 12 hydrogen bonds · protein-protein
- A–C · 471 Ų buried · 4 hydrogen bonds · protein-protein
- D–B · 102 Ų buried · 2 hydrogen bonds · protein-protein
- D–C · 22 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 4HLU · Structure of the EcfA-A' heterodimer bound to ADP · the same entry in another collection · chain C against C, TM-score 1.00
- Q9WY65 · AlphaFold monomer V2.0 prediction for energy-coupling factor transporter ATP-binding… · a predicted model of the same protein · chain A against A, TM-score 0.99
- Q9X1Z1 · AlphaFold monomer V2.0 prediction for energy-coupling factor transporter ATP-binding… · a predicted model of the same protein · chain C 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 Q9WY65
- Every structure of UniProt Q9X1Z1
- Elsewhere: RCSB PDB 4HLU · PDBe 4HLU · UniProt Q9WY65 · UniProt Q9X1Z1
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