MolNFT v1 · #94728 · protein
Crystal structure of ralstonia sp. alcohol dehydrogenase in its apo form
4I5D · Alclohol DEHYDROGENASE/SHORT-chain dehydrogenase: “Crystal structure of ralstonia sp. alcohol dehydrogenase in its apo form”. X-ray diffraction, 1 ligand (SO4), 18 pockets (best druggability 0.84). MolNFT v1 #94728 on GenesisL1: 3D…
- PDB
- 4I5D
- Type
- protein
- Length
- 1,864 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alclohol DEHYDROGENASE/SHORT-chain dehydrogenase
- UniProt
- C0IR58
- Ligands
- SO4
- Pockets
- 18 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| H, A, B, C, D, E, F, G | Alclohol DEHYDROGENASE/SHORT-chain dehydrogenase | protein | 233 | 48% helix, 20% strand | C0IR58 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 8 copies · chains A, B, C, D, E, F, G, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1112 | 0.84 | 0.85 | 85 | empty |
| 2 | 1186 | 0.84 | 0.85 | 89 | empty |
| 3 | 386 | 0.64 | 0.79 | 39 | SO4 |
| 4 | 400 | 0.64 | 0.78 | 41 | SO4 |
| 5 | 396 | 0.64 | 0.78 | 38 | SO4 |
Interfaces
13 interfaces between chains.
- F–G · 1628 Ų buried · 34 hydrogen bonds · protein-protein
- H–A · 1619 Ų buried · 30 hydrogen bonds · protein-protein
- B–C · 1616 Ų buried · 31 hydrogen bonds · protein-protein
- D–E · 1615 Ų buried · 31 hydrogen bonds · protein-protein
- A–C · 1540 Ų buried · 28 hydrogen bonds · protein-protein
Compared structures
- 4I5D · Crystal structure of Ralstonia sp. alcohol dehydrogenase in its apo form · the same entry in another collection · chain H against H, 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 C0IR58
- Elsewhere: RCSB PDB 4I5D · PDBe 4I5D · UniProt C0IR58
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