Research workbench
Crystal structure of nitrile hydratase mutant BR56K complexed with trimethylacetonitrile, photo-activated for 50 min
Analyse Crystal structure of nitrile hydratase mutant BR56K complexed with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3WVD
- Type
- protein
- Length
- 408 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
- 3 · best druggability 0.49
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitrile hydratase subunit alpha (EC 4.2.1.84) | protein | 196 | 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
3 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 175 | 0.49 | 0.77 | 41 | empty |
| 2 | 101 | 0.44 | 0.78 | 21 | empty |
| 3 | 58 | 0.28 | 0.74 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 3790 Ų buried · 54 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified, 1 covalent (oxidation, covalent ligand).
Compared structures
- 3WVD · Crystal structure of Nitrile Hydratase mutant bR56K 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 3WVD · PDBe 3WVD · UniProt P13448 · UniProt P13449
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