MolNFT v1 · #106590 · protein
Amylomaltase malq from escherichia COLI in complex with maltose
4S3Q · 4-alpha-glucanotransferase: “Amylomaltase malq from escherichia COLI in complex with maltose”. X-ray diffraction, 2 ligands (GLC, IOD), 20 pockets (best druggability 0.84). MolNFT v1 #106590 on GenesisL1: 3D structure, binding sites…
- PDB
- 4S3Q
- Type
- protein
- Length
- 2,049 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 4-alpha-glucanotransferase
- EC
- 2.4.1.25
- UniProt
- P15977
- Ligands
- GLC, IOD
- Pockets
- 20 · best druggability 0.84
Structure
x-ray diffraction · 3 distinct chains · 44% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 4-alpha-glucanotransferase (EC 2.4.1.25) | protein | 682 | 44% helix, 18% strand | P15977 |
| B | 4-alpha-glucanotransferase (EC 2.4.1.25) | protein | 686 | 45% helix, 18% strand | P15977 |
| C | 4-alpha-glucanotransferase (EC 2.4.1.25) | protein | 681 | 44% helix, 18% strand | P15977 |
Ligands and binding sites
- GLC · alpha-D-glucopyranose · sugar · 2 copies · chains A
- IOD · Iodide ion · ion · 8 copies · chains A, B, C
- EDO · 1,2-ethanediol · additive · 5 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 14 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 994 | 0.84 | 0.85 | 118 | GLC |
| 2 | 115 | 0.80 | 0.98 | 24 | EDO |
| 3 | 122 | 0.80 | 0.97 | 25 | EDO |
| 4 | 127 | 0.79 | 0.97 | 26 | empty |
| 5 | 999 | 0.74 | 0.77 | 79 | empty |
Interfaces
2 interfaces between chains.
- A–B · 943 Ų buried · 11 hydrogen bonds · protein-protein
- A–C · 721 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 4S3Q · Amylomaltase MalQ from Escherichia coli in complex with maltose · the same entry in another collection · chain A against A, TM-score 1.00
- P15977 · AlphaFold monomer V2.0 prediction for 4-alpha-glucanotransferase (P15977) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P15977
- Elsewhere: RCSB PDB 4S3Q · PDBe 4S3Q · UniProt P15977
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