MolNFT v1 · #110311 · protein
Crystal structure of anabaena ALR3699/HEPE in complex with udp-glucose
4XSR · ALR3699 protein: “Crystal structure of anabaena ALR3699/HEPE in complex with udp-glucose”. X-ray diffraction, 2 ligands (UPG, SO4), 4 pockets (best druggability 0.79). MolNFT v1 #110311 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4XSR
- Type
- protein
- Length
- 729 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ALR3699 protein
- UniProt
- Q8YQW3
- Ligands
- UPG, SO4
- Pockets
- 4 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 48% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | ALR3699 protein | protein | 364 | 48% helix, 16% strand | Q8YQW3 |
| A | ALR3699 protein | protein | 365 | 49% helix, 16% strand | Q8YQW3 |
Ligands and binding sites
- UPG · Uridine-5'-diphosphate-glucose · ligand · 2 copies · chains B, A
- SO4 · Sulfate ion · ion · 4 copies · chains B, A
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · 2 copies · chains B, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 654 | 0.79 | 0.84 | 42 | EPE |
| 2 | 656 | 0.78 | 0.83 | 61 | UPG |
| 3 | 706 | 0.78 | 0.82 | 64 | UPG |
| 4 | 58 | 0.30 | 0.75 | 10 | empty |
Interfaces
1 interface between chains.
- B–A · 1014 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 4XSR · Crystal structure of Anabaena Alr3699/HepE in complex with UDP-glucose · the same entry in another collection · chain B against B, 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 Q8YQW3
- Elsewhere: RCSB PDB 4XSR · PDBe 4XSR · UniProt Q8YQW3
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