MolNFT v1 · #57473 · protein
Crystal structure of nitrile hydratase mutant Y72F complexed with trimethylacetonitrile
3A8M · Nitrile hydratase subunit alpha: “Crystal structure of nitrile hydratase mutant Y72F complexed with trimethylacetonitrile”. X-ray diffraction, 3 ligands (TAN, MG, FE), 4 pockets (best druggability 0.72). MolNFT v1 #57473 on…
- PDB
- 3A8M
- Type
- protein
- Length
- 409 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
- TAN, MG, FE
- Pockets
- 4 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitrile hydratase subunit alpha (EC 4.2.1.84) | protein | 197 | 45% helix, 13% strand | P13448 |
| B | Nitrile hydratase subunit beta (EC 4.2.1.84) | protein | 212 | 31% helix, 14% strand | P13449 |
Ligands and binding sites
- TAN · 2,2-dimethylpropanenitrile · ligand · chains A, B
- MG · Magnesium ion · metal · 3 copies · chains B
- FE · Fe (III) ion · metal · chains A
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 | 71 | 0.72 | 0.96 | 16 | TAN |
| 2 | 182 | 0.50 | 0.77 | 41 | empty |
| 3 | 71 | 0.34 | 0.76 | 17 | empty |
| 4 | 65 | 0.33 | 0.75 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 3819 Ų buried · 58 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (oxidation).
Compared structures
- 3A8M · Crystal structure of Nitrile Hydratase mutant Y72F complexed with Trimethylacetonitrile · 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 0.99
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 3A8M · PDBe 3A8M · UniProt P13448 · UniProt P13449
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