Research workbench
Arylamine N-acetyltransferase from mycobacterium smegmatis with the anti-tubercular drug isoniazid bound in the active site.
Analyse Arylamine N-acetyltransferase from mycobacterium smegmatis with the… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1W6F
- Type
- protein
- Length
- 1,083 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Arylamine N-acetyltransferase
- EC
- 2.3.1.5
- UniProt
- O86309
- Ligands
- ISZ
- Pockets
- 8 · best druggability 0.62
Structure
x-ray diffraction · 4 distinct chains · 32% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Arylamine N-acetyltransferase (EC 2.3.1.5) | protein | 273 | 32% helix, 27% strand | O86309 |
| B | Arylamine N-acetyltransferase (EC 2.3.1.5) | protein | 269 | 32% helix, 27% strand | O86309 |
| C | Arylamine N-acetyltransferase (EC 2.3.1.5) | protein | 272 | 32% helix, 27% strand | O86309 |
| D | Arylamine N-acetyltransferase (EC 2.3.1.5) | protein | 269 | 32% helix, 28% strand | O86309 |
Ligands and binding sites
- ISZ · 4-(diazenylcarbonyl)pyridine · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 321 | 0.62 | 0.79 | 36 | ISZ |
| 2 | 333 | 0.62 | 0.78 | 36 | ISZ |
| 3 | 285 | 0.60 | 0.78 | 31 | ISZ |
| 4 | 242 | 0.60 | 0.79 | 29 | ISZ |
| 5 | 66 | 0.31 | 0.75 | 15 | empty |
Interfaces
2 interfaces between chains.
- A–B · 474 Ų buried · 11 hydrogen bonds · protein-protein
- C–D · 426 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 1W6F · Arylamine N-acetyltransferase from Mycobacterium smegmatis with the anti-tubercular drug… · the same entry in another collection · chain D against D, TM-score 1.00
- O86309 · AlphaFold monomer V2.0 prediction for arylamine N-acetyltransferase (O86309) · a predicted model of the same protein · chain D 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 O86309
- Elsewhere: RCSB PDB 1W6F · PDBe 1W6F · UniProt O86309
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