MolNFT v1 · #106263 · protein
Crystal structure of carbohydrate transporter ACEI_1806 from acidothermus cellulolyticus 11B, target efi-510965, in complex with myo-inositol
4RU1 · Monosaccharide ABC transporter substrate-binding protein…: “Crystal structure of carbohydrate transporter ACEI_1806 from acidothermus cellulolyticus 11B, target…”. X-ray diffraction, 1 ligand (INS), 20 pockets (best druggability…
- PDB
- 4RU1
- Type
- protein
- Length
- 3,437 residues
- Chains
- 12
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Monosaccharide ABC transporter substrate-binding protein, CUT2 family
- UniProt
- A0LVW8
- Ligands
- INS
- Pockets
- 20 · best druggability 0.81
Structure
x-ray diffraction · 3 distinct chains · 46% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Monosaccharide ABC transporter substrate-binding protein, CUT2 family | protein | 288 | 45% helix, 19% strand | A0LVW8 |
| C, E, F, G, H, I, J, K, L | Monosaccharide ABC transporter substrate-binding protein, CUT2 family | protein | 286 | 47% helix, 19% strand | A0LVW8 |
| D | Monosaccharide ABC transporter substrate-binding protein, CUT2 family | protein | 287 | 46% helix, 19% strand | A0LVW8 |
Ligands and binding sites
- INS · 1,2,3,4,5,6-hexahydroxy-cyclohexane · ligand · 12 copies · chains A, B, C, D, E, F, G, H, I, J, K, L
- CIT · Citric acid · additive · 2 copies · chains C, B, E, G
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 | 573 | 0.81 | 0.87 | 77 | CIT |
| 2 | 567 | 0.80 | 0.86 | 75 | INS |
| 3 | 398 | 0.80 | 0.89 | 59 | INS |
| 4 | 538 | 0.78 | 0.85 | 72 | INS |
| 5 | 272 | 0.78 | 0.90 | 52 | INS |
Interfaces
20 interfaces between chains.
- J–K · 1162 Ų buried · 32 hydrogen bonds · protein-protein
- A–D · 1133 Ų buried · 33 hydrogen bonds · protein-protein
- F–J · 587 Ų buried · 6 hydrogen bonds · protein-protein
- B–G · 571 Ų buried · 11 hydrogen bonds · protein-protein
- A–I · 570 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
- 4RU1 · Crystal structure of carbohydrate transporter ACEI_1806 from Acidothermus cellulolyticus… · the same entry in another collection · chain D against D, TM-score 1.00
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 A0LVW8
- Elsewhere: RCSB PDB 4RU1 · PDBe 4RU1 · UniProt A0LVW8
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