MolNFT v1 · #16505 · protein
Crystal structure of N-acetylglucosamine-6-phosphate deacetylase (TM0814) from thermotoga maritima at 2.5 a resolution
1O12: “Crystal structure of N-acetylglucosamine-6-phosphate deacetylase (TM0814) from thermotoga maritima at 2.5 a…”. X-ray diffraction, 1 ligand (FE), 4 pockets (best druggability 0.62). MolNFT v1 #16505 on GenesisL1: 3D structure…
- PDB
- 1O12
- Type
- protein
- Length
- 726 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- N-acetylglucosamine-6-phosphate deacetylase
- EC
- 3.5.1.25
- UniProt
- Q9WZS1
- Ligands
- FE
- Pockets
- 4 · best druggability 0.62
Structure
x-ray diffraction · 1 distinct chain · 28% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | N-acetylglucosamine-6-phosphate deacetylase (EC 3.5.1.25) | protein | 363 | 28% helix, 29% strand | Q9WZS1 |
Ligands and binding sites
- FE · Fe (III) ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 214 | 0.62 | 0.82 | 36 | FE |
| 2 | 178 | 0.57 | 0.81 | 32 | FE |
| 3 | 70 | 0.30 | 0.74 | 14 | empty |
| 4 | 52 | 0.29 | 0.75 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 1146 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 18 modified (engineered).
Compared structures
- 1O12 · Crystal structure of N-acetylglucosamine-6-phosphate deacetylase (TM0814) from Thermotoga… · 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 Q9WZS1
- Elsewhere: RCSB PDB 1O12 · PDBe 1O12 · UniProt Q9WZS1
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