MolNFT v1 · #75590 · protein
Crystal structure of an outward-facing mbp-maltose transporter complex bound to ADP-ALF4
3PUW · Maltose-binding periplasmic protein: “Crystal structure of an outward-facing mbp-maltose transporter complex bound to ADP-ALF4”. X-ray diffraction, 6 ligands (PGV, ADP, ALF), 20 pockets (best druggability 0.84). MolNFT v1 #75590 on…
- PDB
- 3PUW
- Type
- protein
- Length
- 1,881 residues
- Chains
- 5
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Maltose-binding periplasmic protein; Maltose transport system permease protein malf…
- EC
- 3.6.3.19
- UniProt
- P0AEX9, P02916, P68183, P68187
- Ligands
- PGV, ADP, ALF, UMQ, GLC, MG
- Pockets
- 20 · best druggability 0.84
Structure
x-ray diffraction · 5 distinct chains · 44% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| E | Maltose-binding periplasmic protein | protein | 374 | 46% helix, 20% strand | P0AEX9 |
| F | Maltose transport system permease protein malf | protein | 490 | 53% helix, 16% strand | P02916 |
| G | Maltose transport system permease protein malg | protein | 288 | 68% helix, 3% strand | P68183 |
| A | MALTOSE/MALTODEXTRIN import ATP-binding protein malk (EC 3.6.3.19) | protein | 371 | 26% helix, 34% strand | P68187 |
| B | MALTOSE/MALTODEXTRIN import ATP-binding protein malk (EC 3.6.3.19) | protein | 358 | 27% helix, 32% strand | P68187 |
Ligands and binding sites
- PGV · (1R)-2-{[{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy) phosphoryl]oxy}-1-[(palmitoyloxy)methyl]ethyl (11E)-octadec-11-enoate · ligand · 10 copies · chains F, G
- ADP · Adenosine-5'-diphosphate · ligand · 2 copies · chains A, B
- ALF · Tetrafluoroaluminate ion · ligand · 2 copies · chains A, B
- UMQ · Undecyl-maltoside · ligand · chains E, F
- GLC · alpha-D-glucopyranose · sugar · 2 copies · chains F
- MG · Magnesium ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 16 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 811 | 0.84 | 0.86 | 81 | empty |
| 2 | 1200 | 0.80 | 0.82 | 109 | MG, ADP, ALF |
| 3 | 572 | 0.80 | 0.86 | 61 | GLC |
| 4 | 467 | 0.80 | 0.87 | 69 | empty |
| 5 | 232 | 0.73 | 0.88 | 38 | empty |
Interfaces
7 interfaces between chains.
- F–G · 4032 Ų buried · 7 hydrogen bonds · protein-protein
- E–F · 2134 Ų buried · 36 hydrogen bonds · protein-protein
- A–B · 1932 Ų buried · 21 hydrogen bonds · protein-protein
- E–G · 1130 Ų buried · 10 hydrogen bonds · protein-protein
- G–A · 1047 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 3PUW · Crystal Structure of an outward-facing MBP-Maltose transporter complex bound to ADP-AlF4 · the same entry in another collection · chain A against A, TM-score 1.00
- P68187 · AlphaFold monomer V2.0 prediction for MALTOSE/MALTODEXTRIN import ATP-binding protein… · a predicted model of the same protein · chain B against A, TM-score 0.98
- P68183 · AlphaFold monomer V2.0 prediction for MALTOSE/MALTODEXTRIN transport system permease… · a predicted model of the same protein · chain G against A, TM-score 0.92
- P02916 · AlphaFold monomer V2.0 prediction for MALTOSE/MALTODEXTRIN transport system permease… · a predicted model of the same protein · chain F against A, TM-score 0.78
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 P0AEX9
- Every structure of UniProt P02916
- Every structure of UniProt P68183
- Every structure of UniProt P68187
- Elsewhere: RCSB PDB 3PUW · PDBe 3PUW · UniProt P0AEX9 · UniProt P02916 · UniProt P68183 · UniProt P68187
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