Research workbench
Active semisynthetic [fefe]-hydrogenase cpi with aza-dithiolato- bridged [2FE] cofactor
Analyse Active semisynthetic [fefe]-hydrogenase cpi with aza-dithiolato- bridged [2FE]… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4XDC
- Type
- protein
- Length
- 1,159 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Iron hydrogenase 1
- EC
- 1.12.7.2
- UniProt
- P29166
- Ligands
- SF4, 402, FES, MG
- Pockets
- 15 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Iron hydrogenase 1 (EC 1.12.7.2) | protein | 581 | 42% helix, 17% strand | P29166 |
| B | Iron hydrogenase 1 (EC 1.12.7.2) | protein | 578 | 42% helix, 16% strand | P29166 |
Ligands and binding sites
- SF4 · Iron/sulfur cluster · ligand · 8 copies · chains A, B
- 402 · dicarbonyl[bis(cyanide-kappaC)]-mu-(iminodimethanethiolatato-1kappaS:2kappaS)-mu-(oxomethylidene)diiron(2+) · ligand · 2 copies · chains A, B
- FES · Fe2/s2 (inorganic) cluster · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 5 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 110 | 0.80 | 0.99 | 32 | 402, SF4 |
| 2 | 106 | 0.80 | 0.99 | 29 | 402, SF4 |
| 3 | 917 | 0.77 | 0.80 | 107 | empty |
| 4 | 675 | 0.75 | 0.81 | 89 | MG |
| 5 | 225 | 0.64 | 0.83 | 35 | empty |
Interfaces
1 interface between chains.
- A–B · 1390 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 4XDC · Active semisynthetic [FeFe]-hydrogenase CpI with aza-dithiolato-bridged [2Fe] cofactor · the same entry in another collection · chain A against A, TM-score 1.00
- P29166 · AlphaFold monomer V2.0 prediction for iron hydrogenase 1 (P29166) · a predicted model of the same protein · chain B against A, TM-score 0.98
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 P29166
- Elsewhere: RCSB PDB 4XDC · PDBe 4XDC · UniProt P29166
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