Research workbench
Crystal structure of the maltose-binding PROTEIN/MALTOSE transporter complex in an outward-facing conformation bound to maltohexaose
Analyse Crystal structure of the maltose-binding PROTEIN/MALTOSE transporter complex in… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4KI0
- Type
- protein
- Length
- 1,891 residues
- Chains
- 5
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ABC transporter related protein; Maltose-binding periplasmic protein; Maltose transport…
- UniProt
- C9QV42, P0AEX9, P02916, C9QV46
- Ligands
- UMQ, ANP, PGV, MG, GLC
- Pockets
- 20 · best druggability 0.85
Structure
x-ray diffraction · 4 distinct chains · 48% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | ABC transporter related protein | protein | 371 | 26% helix, 34% strand | C9QV42 |
| E | Maltose-binding periplasmic protein | protein | 370 | 45% helix, 20% strand | P0AEX9 |
| F | Maltose transport system permease protein malf | protein | 490 | 55% helix, 15% strand | P02916 |
| G | Binding-protein-dependent transport systems inner membrane component | protein | 289 | 69% helix, 3% strand | C9QV46 |
Ligands and binding sites
- UMQ · Undecyl-maltoside · ligand · 11 copies · chains E, F, G, A
- ANP · Phosphoaminophosphonic acid-adenylate ester · ligand · 2 copies · chains A, B
- PGV · (1R)-2-{[{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy) phosphoryl]oxy}-1-[(palmitoyloxy)methyl]ethyl (11E)-octadec-11-enoate · ligand · 2 copies · chains F, G
- MG · Magnesium ion · metal · 2 copies · chains A, B
- GLC · alpha-D-glucopyranose · ion · 4 copies · chains G, 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, 12 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 900 | 0.85 | 0.86 | 98 | empty |
| 2 | 692 | 0.84 | 0.87 | 101 | empty |
| 3 | 1189 | 0.81 | 0.82 | 118 | MG, ANP |
| 4 | 405 | 0.80 | 0.88 | 58 | empty |
| 5 | 446 | 0.77 | 0.85 | 57 | GLC |
Interfaces
7 interfaces between chains.
- F–G · 4065 Ų buried · 7 hydrogen bonds · protein-protein
- E–F · 2048 Ų buried · 29 hydrogen bonds · protein-protein
- A–B · 1898 Ų buried · 19 hydrogen bonds · protein-protein
- E–G · 1120 Ų buried · 14 hydrogen bonds · protein-protein
- A–G · 1023 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 4KI0 · Crystal structure of the maltose-binding protein/maltose transporter complex in an… · the same entry in another collection · chain A against A, TM-score 1.00
- 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 0.79
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 C9QV42
- Every structure of UniProt P0AEX9
- Every structure of UniProt P02916
- Every structure of UniProt C9QV46
- Elsewhere: RCSB PDB 4KI0 · PDBe 4KI0 · UniProt C9QV42 · UniProt P0AEX9 · UniProt P02916 · UniProt C9QV46
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