MolNFT v1 · #97742 · protein
High X-ray dose structure of H2-activated anaerobically purified dm. baculatum [nifese]-hydrogenase after crystallization under air
4KO1 · Periplasmic [nifese] hydrogenase small subunit: “High X-ray dose structure of H2-activated anaerobically purified dm. baculatum [nifese]-hydrogenase after…”. X-ray diffraction, 5 ligands (SF4, FCO, CA), 11 pockets (best druggability…
- PDB
- 4KO1
- Type
- protein
- Length
- 1,536 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Periplasmic [nifese] hydrogenase small subunit; Nickel-dependent hydrogenase large subunit
- EC
- 1.12.99.6, 1.18.99.1
- UniProt
- P13063, C7LN88
- Ligands
- SF4, FCO, CA, NI, H2S
- Pockets
- 11 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| S, T | Periplasmic [nifese] hydrogenase small subunit (EC 1.12.99.6) | protein | 279 | 38% helix, 19% strand | P13063 |
| L, M | Nickel-dependent hydrogenase large subunit (EC 1.18.99.1) | protein | 489 | 44% helix, 19% strand | C7LN88 |
Ligands and binding sites
- SF4 · Iron/sulfur cluster · ligand · 6 copies · chains S, L, T, M
- FCO · Carbonmonoxide-(dicyano) iron · ligand · 2 copies · chains L, M
- CA · Calcium ion · metal · 7 copies · chains S, L, T, M
- NI · Nickel (II) ion · metal · 2 copies · chains L, M
- H2S · Hydrosulfuric acid · ion · 2 copies · chains L, M
- GOL · Glycerol · additive · 4 copies · chains S, M
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1042 | 0.78 | 0.80 | 102 | GOL, CA |
| 2 | 61 | 0.72 | 0.97 | 25 | empty |
| 3 | 222 | 0.65 | 0.84 | 30 | empty |
| 4 | 99 | 0.49 | 0.82 | 19 | CA |
| 5 | 115 | 0.48 | 0.79 | 20 | empty |
Interfaces
4 interfaces between chains.
- T–M · 3416 Ų buried · 63 hydrogen bonds · protein-protein
- S–L · 3368 Ų buried · 59 hydrogen bonds · protein-protein
- L–M · 270 Ų buried · 0 hydrogen bonds · protein-protein
- S–M · 240 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 4KO1 · High X-ray dose structure of H2-activated anaerobically purified Dm. baculatum… · the same entry in another collection · chain S against S, TM-score 1.00
- P13063 · AlphaFold monomer V2.0 prediction for periplasmic [nifese] hydrogenase small subunit… · a predicted model of the same protein · chain S 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 P13063
- Every structure of UniProt C7LN88
- Elsewhere: RCSB PDB 4KO1 · PDBe 4KO1 · UniProt P13063 · UniProt C7LN88
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