MolNFT v1 · #58288 · protein
Membrane-bound respiratory [nife] hydrogenase from hydrogenovibrio marinus in an H2-reduced condition
3AYX · Membrane-bound hydrogenase large subunit: “Membrane-bound respiratory [nife] hydrogenase from hydrogenovibrio marinus in an H2-reduced condition”. X-ray diffraction, 9 ligands (F4S, F3S, SF4), 11 pockets (best druggability 0.79).…
- PDB
- 3AYX
- Type
- protein
- Length
- 1,730 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Membrane-bound hydrogenase large subunit; Membrane-bound hydrogenase small subunit
- EC
- 1.12.5.1
- UniProt
- F2Z6J6, F2Z6J5
- Ligands
- F4S, F3S, SF4, FE2, NI, MG, O, CYN, CMO
- Pockets
- 11 · best druggability 0.79
Structure
x-ray diffraction · 3 distinct chains · 40% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Membrane-bound hydrogenase large subunit (EC 1.12.5.1) | protein | 595 | 44% helix, 16% strand | F2Z6J6 |
| B | Membrane-bound hydrogenase small subunit (EC 1.12.5.1) | protein | 273 | 35% helix, 17% strand | F2Z6J5 |
| D | Membrane-bound hydrogenase small subunit (EC 1.12.5.1) | protein | 267 | 36% helix, 18% strand | F2Z6J5 |
Ligands and binding sites
- F4S · FE4-S3 cluster · ligand · 2 copies · chains A, B, C, D
- F3S · FE3-S4 cluster · ligand · 2 copies · chains A, B, C, D
- SF4 · Iron/sulfur cluster · ligand · 2 copies · chains B, D
- FE2 · Fe (II) ion · metal · 2 copies · chains A, C
- NI · Nickel (II) ion · metal · 2 copies · chains A, C
- MG · Magnesium ion · metal · 2 copies · chains A, C
- O · Oxygen atom · ion · 10 copies · chains A, C
- CYN · Cyanide ion · ion · 4 copies · chains A, C
- CMO · Carbon monoxide · ion · 2 copies · chains A, C
- GOL · Glycerol · additive · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 124 | 0.79 | 0.96 | 42 | empty |
| 2 | 106 | 0.78 | 0.97 | 38 | empty |
| 3 | 797 | 0.76 | 0.80 | 78 | empty |
| 4 | 304 | 0.72 | 0.85 | 31 | empty |
| 5 | 53 | 0.70 | 0.98 | 20 | empty |
Interfaces
6 interfaces between chains.
- A–B · 4025 Ų buried · 66 hydrogen bonds · protein-protein
- C–D · 4005 Ų buried · 69 hydrogen bonds · protein-protein
- B–C · 870 Ų buried · 9 hydrogen bonds · protein-protein
- A–D · 870 Ų buried · 8 hydrogen bonds · protein-protein
- B–D · 587 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 3AYX · Membrane-bound respiratory [NiFe] hydrogenase from Hydrogenovibrio marinus in an… · 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 F2Z6J6
- Every structure of UniProt F2Z6J5
- Elsewhere: RCSB PDB 3AYX · PDBe 3AYX · UniProt F2Z6J6 · UniProt F2Z6J5
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