MolNFT v1 · #19021 · protein
The crystal structure of 1D-myo-inosityl 2-acetamido-2- deoxy-alpha-D-glucopyranoside deacetylase (mshb)
1Q74 · 1D-myo-inosityl 2-acetamido-2-deoxy-alpha-D…: “The crystal structure of 1D-myo-inosityl 2-acetamido-2- deoxy-alpha-D-glucopyranoside deacetylase (mshb)”. X-ray diffraction, 1 ligand (ZN), 8 pockets (best druggability 0.79). MolNFT…
- PDB
- 1Q74
- Type
- protein
- Length
- 1,121 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 1D-myo-inosityl 2-acetamido-2-deoxy-alpha-D- glucopyranoside deacetylase (mshb)
- UniProt
- O50426
- Ligands
- ZN
- Pockets
- 8 · best druggability 0.79
Structure
x-ray diffraction · 4 distinct chains · 35% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 1D-myo-inosityl 2-acetamido-2-deoxy-alpha-D- glucopyranoside deacetylase (mshb) | protein | 287 | 35% helix, 18% strand | O50426 |
| B | 1D-myo-inosityl 2-acetamido-2-deoxy-alpha-D- glucopyranoside deacetylase (mshb) | protein | 277 | 35% helix, 18% strand | O50426 |
| C | 1D-myo-inosityl 2-acetamido-2-deoxy-alpha-D- glucopyranoside deacetylase (mshb) | protein | 279 | 34% helix, 18% strand | O50426 |
| D | 1D-myo-inosityl 2-acetamido-2-deoxy-alpha-D- glucopyranoside deacetylase (mshb) | protein | 278 | 35% helix, 18% strand | O50426 |
Ligands and binding sites
- ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
- PE4 · 2-{2-[2-(2-{2-[2-(2-ethoxy-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethoxy]-ethoxy}-ethanol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 658 | 0.79 | 0.84 | 56 | ZN |
| 2 | 513 | 0.77 | 0.85 | 49 | ZN |
| 3 | 513 | 0.76 | 0.83 | 50 | ZN |
| 4 | 558 | 0.75 | 0.83 | 51 | ZN |
| 5 | 549 | 0.64 | 0.75 | 68 | empty |
Interfaces
4 interfaces between chains.
- A–B · 867 Ų buried · 13 hydrogen bonds · protein-protein
- A–C · 175 Ų buried · 3 hydrogen bonds · protein-protein
- A–D · 143 Ų buried · 3 hydrogen bonds · protein-protein
- B–C · 21 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 1Q74 · The Crystal Structure of 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside… · the same entry in another collection · chain A against A, 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 O50426
- Elsewhere: RCSB PDB 1Q74 · PDBe 1Q74 · UniProt O50426
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