MolNFT v1 · #53278 · protein
Structure of the oxidised, as-isolated nifese hydrogenase from D. vulgaris hildenborough
2WPN · Periplasmic [nifese] hydrogenase, small subunit: “Structure of the oxidised, as-isolated nifese hydrogenase from D. vulgaris hildenborough”. X-ray diffraction, 7 ligands (SBY, SF4, FSX), 5 pockets (best druggability 0.81). MolNFT v1…
- PDB
- 2WPN
- Type
- protein
- Length
- 758 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Periplasmic [nifese] hydrogenase, small subunit; Periplasmic [nifese] hydrogenase, large…
- EC
- 1.18.99.1
- UniProt
- Q72AS4, Q72AS3
- Ligands
- SBY, SF4, FSX, FCO, NI, FE2, CL
- Pockets
- 5 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Periplasmic [nifese] hydrogenase, small subunit (EC 1.18.99.1) | protein | 277 | 42% helix, 18% strand | Q72AS4 |
| B | Periplasmic [nifese] hydrogenase, large subunit, selenocysteine-containing (EC 1.18.99.1) | protein | 481 | 44% helix, 19% strand | Q72AS3 |
Ligands and binding sites
- SBY · 3-[dodecyl(dimethyl)ammonio]propane-1-sulfonate · ligand · 4 copies · chains A, B
- SF4 · Iron/sulfur cluster · ligand · 3 copies · chains A, B
- FSX · Bis-(mu-2-oxo),[(mu-3--sulfido)-bis(mu-2--sulfido)-tris(cys-S)-tri-iron] (aqua)(glu-o)iron(ii) · ligand · chains A, B
- FCO · Carbonmonoxide-(dicyano) iron · ligand · chains B
- NI · Nickel (II) ion · metal · chains B
- FE2 · Fe (II) ion · metal · chains B
- CL · Chloride ion · ion · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 595 | 0.81 | 0.86 | 78 | SBY |
| 2 | 223 | 0.57 | 0.79 | 32 | empty |
| 3 | 54 | 0.49 | 0.85 | 14 | empty |
| 4 | 132 | 0.48 | 0.79 | 25 | empty |
| 5 | 67 | 0.37 | 0.78 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 3217 Ų buried · 53 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified, 1 covalent (covalent ligand, nonstandard, oxidation).
Compared structures
- 2WPN · Structure of the oxidised, as-isolated NiFeSe hydrogenase from D. vulgaris Hildenborough · 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 Q72AS4
- Every structure of UniProt Q72AS3
- Elsewhere: RCSB PDB 2WPN · PDBe 2WPN · UniProt Q72AS4 · UniProt Q72AS3
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