MolNFT v1 · #57468 · protein
Crystal structure of nitrile hydratase mutant S113A complexed with trimethylacetamide
3A8H · Nitrile hydratase subunit alpha: “Crystal structure of nitrile hydratase mutant S113A complexed with trimethylacetamide”. X-ray diffraction, 2 ligands (TAY, FE), 4 pockets (best druggability 0.68). MolNFT v1 #57468 on GenesisL1: 3D…
- PDB
- 3A8H
- Type
- protein
- Length
- 401 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nitrile hydratase subunit alpha; Nitrile hydratase subunit beta
- EC
- 4.2.1.84
- UniProt
- P13448, P13449
- Ligands
- TAY, FE
- Pockets
- 4 · best druggability 0.68
Structure
x-ray diffraction · 2 distinct chains · 31% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitrile hydratase subunit alpha (EC 4.2.1.84) | protein | 190 | 32% helix, 13% strand | P13448 |
| B | Nitrile hydratase subunit beta (EC 4.2.1.84) | protein | 211 | 31% helix, 14% strand | P13449 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 54 | 0.68 | 0.96 | 13 | TAY |
| 2 | 166 | 0.49 | 0.77 | 39 | empty |
| 3 | 89 | 0.38 | 0.76 | 19 | empty |
| 4 | 54 | 0.29 | 0.75 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 3785 Ų buried · 55 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (oxidation).
Compared structures
- 3A8H · Crystal structure of Nitrile Hydratase mutant S113A complexed with Trimethylacetamide · the same entry in another collection · chain A against A, TM-score 1.00
- P13448 · AlphaFold monomer V2.0 prediction for nitrile hydratase subunit alpha (P13448) · a predicted model of the same protein · chain A against A, TM-score 1.00
- P13449 · AlphaFold monomer V2.0 prediction for nitrile hydratase subunit beta (P13449) · a predicted model of the same protein · chain B 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 P13448
- Every structure of UniProt P13449
- Elsewhere: RCSB PDB 3A8H · PDBe 3A8H · UniProt P13448 · UniProt P13449
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