MolNFT v1 · #26608 · protein
Three-dimensional structure of the ni-a state of [NIFE]HYDROGENASE from desulufovibrio vulgaris miyazaki F
1WUH · Periplasmic [nife] hydrogenase small subunit: “Three-dimensional structure of the ni-a state of [NIFE]HYDROGENASE from desulufovibrio vulgaris miyazaki F”. X-ray diffraction, 4 ligands (SF4, F3S, NFC), 8 pockets (best druggability…
- PDB
- 1WUH
- Type
- protein
- Length
- 801 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Periplasmic [nife] hydrogenase small subunit; Periplasmic [nife] hydrogenase large subunit
- EC
- 1.12.2.1
- UniProt
- P21853, P21852
- Ligands
- SF4, F3S, NFC, MG
- Pockets
- 8 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| S | Periplasmic [nife] hydrogenase small subunit (EC 1.12.2.1) | protein | 267 | 39% helix, 16% strand | P21853 |
| L | Periplasmic [nife] hydrogenase large subunit (EC 1.12.2.1) | protein | 534 | 48% helix, 17% strand | P21852 |
Ligands and binding sites
- SF4 · Iron/sulfur cluster · ligand · 2 copies · chains S, L
- F3S · FE3-S4 cluster · ligand · chains S, L
- NFC · Ni-Fe active center A-form · ligand · chains L
- MG · Magnesium ion · metal · chains L
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 2 copies · chains S
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 156 | 0.80 | 0.96 | 44 | empty |
| 2 | 51 | 0.71 | 0.98 | 22 | empty |
| 3 | 84 | 0.56 | 0.86 | 20 | empty |
| 4 | 58 | 0.48 | 0.85 | 21 | empty |
| 5 | 76 | 0.45 | 0.81 | 19 | empty |
Interfaces
1 interface between chains.
- S–L · 3688 Ų buried · 70 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (oxidation).
Compared structures
- 1WUH · Three-Dimensional Structure Of The Ni-A State Of [Nife]Hydrogenase From Desulufovibrio… · the same entry in another collection · chain S against S, TM-score 1.00
- P21852 · AlphaFold monomer V2.0 prediction for periplasmic [nife] hydrogenase large subunit… · a predicted model of the same protein · chain L against A, TM-score 1.00
- P21853 · AlphaFold monomer V2.0 prediction for periplasmic [nife] hydrogenase small subunit… · a predicted model of the same protein · chain S 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 P21853
- Every structure of UniProt P21852
- Elsewhere: RCSB PDB 1WUH · PDBe 1WUH · UniProt P21853 · UniProt P21852
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