MolNFT v1 · #126072 · protein
E COLI [nife] hydrogenase hyd-1 mutant E28D
5LRY · Hydrogenase-1 small chain: “E COLI [nife] hydrogenase hyd-1 mutant E28D”. X-ray diffraction, 9 ligands (SF4, F3S, SF3), 15 pockets (best druggability 0.83). MolNFT v1 #126072 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 5LRY
- Type
- protein
- Length
- 1,688 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hydrogenase-1 small chain; Hydrogenase-1 large chain
- EC
- 1.12.99.6
- UniProt
- P69740, P0ACD8
- Ligands
- SF4, F3S, SF3, FCO, NI, MG, LI, SO4, CL
- Pockets
- 15 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| S, T | Hydrogenase-1 small chain (EC 1.12.99.6) | protein | 263 | 36% helix, 19% strand | P69740 |
| L, M | Hydrogenase-1 large chain (EC 1.12.99.6) | protein | 581 | 44% helix, 16% strand | P0ACD8 |
Ligands and binding sites
- SF4 · Iron/sulfur cluster · ligand · 2 copies · chains S, T
- F3S · FE3-S4 cluster · ligand · 2 copies · chains S, L, T, M
- SF3 · FE4-S3 cluster · ligand · 2 copies · chains S, L, T, M
- FCO · Carbonmonoxide-(dicyano) iron · ligand · 2 copies · chains L, M
- NI · Nickel (II) ion · metal · 2 copies · chains L, M
- MG · Magnesium ion · metal · 2 copies · chains L, M
- LI · Lithium ion · metal · chains M
- SO4 · Sulfate ion · ion · 3 copies · chains S, L, M
- CL · Chloride ion · ion · 2 copies · chains S, T
- LMT · Dodecyl-beta-D-maltoside · additive · 2 copies · chains S, T
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 862 | 0.83 | 0.85 | 110 | empty |
| 2 | 79 | 0.74 | 0.98 | 34 | empty |
| 3 | 54 | 0.73 | 0.99 | 21 | F3S |
| 4 | 55 | 0.73 | 0.99 | 19 | F3S |
| 5 | 60 | 0.72 | 0.98 | 19 | empty |
Interfaces
6 interfaces between chains.
- S–L · 4113 Ų buried · 61 hydrogen bonds · protein-protein
- T–M · 4087 Ų buried · 63 hydrogen bonds · protein-protein
- S–M · 843 Ų buried · 7 hydrogen bonds · protein-protein
- L–T · 827 Ų buried · 6 hydrogen bonds · protein-protein
- S–T · 654 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (oxidation).
Compared structures
- 5LRY · E coli [NiFe] Hydrogenase Hyd-1 mutant E28D · the same entry in another collection · chain S against S, TM-score 1.00
- P0ACD8 · AlphaFold monomer V2.0 prediction for hydrogenase-1 large chain (P0ACD8) · a predicted model of the same protein · chain L against A, TM-score 1.00
- P69740 · AlphaFold monomer V2.0 prediction for hydrogenase-1 small chain (P69740) · 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 P69740
- Every structure of UniProt P0ACD8
- Elsewhere: RCSB PDB 5LRY · PDBe 5LRY · UniProt P69740 · UniProt P0ACD8
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.