Research workbench
High resolution structure of the ni-R state of [NIFE]HYDROGENASE from desulufovibrio vulgaris miyazaki F
Analyse High resolution structure of the ni-R state of [NIFE]HYDROGENASE from… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4U9I
- Type
- protein
- Length
- 798 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, NWN, MG
- Pockets
- 9 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 46% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| S | Periplasmic [nife] hydrogenase small subunit (EC 1.12.2.1) | protein | 265 | 40% helix, 16% strand | P21853 |
| L | Periplasmic [nife] hydrogenase large subunit (EC 1.12.2.1) | protein | 533 | 49% 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
- NWN · hydrido[hydridonickel(2+)]bis(hydrocyanato-1kappaC)(hydroxymethyl)iron · ligand · chains L
- MG · Magnesium ion · metal · chains L
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 8 copies · chains S, L
- TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · chains L
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 97 | 0.76 | 0.96 | 38 | empty |
| 2 | 76 | 0.74 | 0.97 | 19 | empty |
| 3 | 115 | 0.51 | 0.81 | 21 | empty |
| 4 | 72 | 0.47 | 0.83 | 22 | empty |
| 5 | 79 | 0.46 | 0.81 | 17 | empty |
Interfaces
1 interface between chains.
- S–L · 3684 Ų buried · 69 hydrogen bonds · protein-protein
Compared structures
- 4U9I · High Resolution Structure Of The Ni-R 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 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 P21853
- Every structure of UniProt P21852
- Elsewhere: RCSB PDB 4U9I · PDBe 4U9I · UniProt P21853 · UniProt P21852
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