MolNFT v1 · #94729 · protein
Crystal structure of ralstonia sp. alcohol dehydrogenase in complex with NADP+
4I5E · Alclohol DEHYDROGENASE/SHORT-chain dehydrogenase: “Crystal structure of ralstonia sp. alcohol dehydrogenase in complex with NADP+”. X-ray diffraction, 1 ligand (NAP), 17 pockets (best druggability 0.85). MolNFT v1 #94729 on…
- PDB
- 4I5E
- Type
- protein
- Length
- 1,992 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alclohol DEHYDROGENASE/SHORT-chain dehydrogenase
- UniProt
- C0IR58
- Ligands
- NAP
- Pockets
- 17 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F, G, H | Alclohol DEHYDROGENASE/SHORT-chain dehydrogenase | protein | 249 | 48% helix, 19% strand | C0IR58 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 8 copies · chains A, B, C, D, E, F, G, H
- GOL · Glycerol · additive · 4 copies · chains A, B, C, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 899 | 0.85 | 0.87 | 67 | empty |
| 2 | 850 | 0.85 | 0.87 | 69 | empty |
| 3 | 854 | 0.85 | 0.87 | 103 | NAP, GOL |
| 4 | 356 | 0.79 | 0.89 | 47 | NAP, GOL |
| 5 | 354 | 0.79 | 0.89 | 46 | NAP |
Interfaces
14 interfaces between chains.
- G–H · 1626 Ų buried · 33 hydrogen bonds · protein-protein
- A–B · 1620 Ų buried · 34 hydrogen bonds · protein-protein
- E–F · 1619 Ų buried · 34 hydrogen bonds · protein-protein
- C–D · 1616 Ų buried · 30 hydrogen bonds · protein-protein
- A–C · 1540 Ų buried · 19 hydrogen bonds · protein-protein
Compared structures
- 4I5E · Crystal structure of Ralstonia sp. alcohol dehydrogenase in complex with NADP+ · 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 C0IR58
- Elsewhere: RCSB PDB 4I5E · PDBe 4I5E · UniProt C0IR58
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