MolNFT v1 · #107205 · protein
Sco glgei-V279S in complex with maltose-C-phosphonate
4U31 · Alpha-1,4-GLUCAN:MALTOSE-1-phosphate maltosyltransferase 1: “Sco glgei-V279S in complex with maltose-C-phosphonate”. X-ray diffraction, 2 ligands (GPM, GLC), 14 pockets (best druggability 0.75). MolNFT v1 #107205 on GenesisL1: 3D…
- PDB
- 4U31
- Type
- protein
- Length
- 1,298 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alpha-1,4-GLUCAN:MALTOSE-1-phosphate maltosyltransferase 1
- EC
- 2.4.99.16
- UniProt
- Q9L1K2
- Ligands
- GPM, GLC
- Pockets
- 14 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 34% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Alpha-1,4-GLUCAN:MALTOSE-1-phosphate maltosyltransferase 1 (EC 2.4.99.16) | protein | 649 | 34% helix, 24% strand | Q9L1K2 |
Ligands and binding sites
- GPM · (1S)-1,5-anhydro-1-(phosphonomethyl)-D-glucitol · ligand · 2 copies · chains A, B
- GLC · alpha-D-glucopyranose · sugar · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 5 copies · chains A, B
- CIT · Citric acid · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 799 | 0.75 | 0.80 | 52 | EDO |
| 2 | 758 | 0.75 | 0.80 | 53 | EDO |
| 3 | 1136 | 0.73 | 0.76 | 106 | EDO |
| 4 | 327 | 0.68 | 0.82 | 52 | GPM, GLC, EDO |
| 5 | 225 | 0.66 | 0.84 | 26 | GPM, GLC |
Interfaces
1 interface between chains.
- A–B · 2291 Ų buried · 32 hydrogen bonds · protein-protein
Compared structures
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 Q9L1K2
- Elsewhere: RCSB PDB 4U31 · PDBe 4U31 · UniProt Q9L1K2
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