MolNFT v1 · #40173 · protein
Crystal structure of acetamidase (10172637) from bacillus halodurans at 1.95 a resolution
2II1: “Crystal structure of acetamidase (10172637) from bacillus halodurans at 1.95 a resolution”. X-ray diffraction, 2 ligands (MSE, CA), 11 pockets (best druggability 0.69). MolNFT v1 #40173 on GenesisL1: 3D structure, binding sites and…
- PDB
- 2II1
- Type
- protein
- Length
- 1,185 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetamidase
- UniProt
- Q9KGN3
- Ligands
- MSE, CA
- Pockets
- 11 · best druggability 0.69
Structure
x-ray diffraction · 4 distinct chains · 14% helix, 41% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetamidase | protein | 297 | 14% helix, 41% strand | Q9KGN3 |
| B | Acetamidase | protein | 295 | 14% helix, 41% strand | Q9KGN3 |
| C | Acetamidase | protein | 296 | 13% helix, 42% strand | Q9KGN3 |
| D | Acetamidase | protein | 297 | 14% helix, 42% strand | Q9KGN3 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1010 | 0.69 | 0.74 | 108 | empty |
| 2 | 152 | 0.56 | 0.82 | 22 | CA |
| 3 | 147 | 0.54 | 0.81 | 22 | CA |
| 4 | 178 | 0.54 | 0.80 | 23 | empty |
| 5 | 132 | 0.53 | 0.81 | 22 | CA |
Interfaces
5 interfaces between chains.
- A–D · 2393 Ų buried · 33 hydrogen bonds · protein-protein
- B–C · 2364 Ų buried · 30 hydrogen bonds · protein-protein
- C–D · 60 Ų buried · 0 hydrogen bonds · protein-protein
- A–B · 17 Ų buried · 0 hydrogen bonds · protein-protein
- B–D · 11 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 38 modified, 1 covalent (engineered, covalent ligand).
Compared structures
- 2II1 · Crystal structure of Acetamidase (10172637) from Bacillus Halodurans at 1.95 A resolution · 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 Q9KGN3
- Elsewhere: RCSB PDB 2II1 · PDBe 2II1 · UniProt Q9KGN3
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