MolNFT v1 · #91768 · protein
Short-chain NAD(H)-dependent DEHYDROGENASE/REDUCTASE from sulfolobus acidocaldarius
4FN4 · Short chain dehydrogenase: “Short-chain NAD(H)-dependent DEHYDROGENASE/REDUCTASE from sulfolobus acidocaldarius”. X-ray diffraction, 2 ligands (NAD, SO4), 10 pockets (best druggability 0.86). MolNFT v1 #91768 on GenesisL1: 3D…
- PDB
- 4FN4
- Type
- protein
- Length
- 1,016 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Short chain dehydrogenase
- EC
- 1.-.-.-
- UniProt
- Q4J9F2
- Ligands
- NAD, SO4
- Pockets
- 10 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 52% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Short chain dehydrogenase (EC 1.-.-.-) | protein | 254 | 52% helix, 16% strand | Q4J9F2 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · chains C
- GOL · Glycerol · additive · 5 copies · chains A, B, D, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 969 | 0.86 | 0.87 | 63 | empty |
| 2 | 399 | 0.75 | 0.85 | 44 | NAD, GOL |
| 3 | 419 | 0.74 | 0.84 | 45 | NAD, GOL |
| 4 | 426 | 0.74 | 0.84 | 45 | NAD |
| 5 | 407 | 0.73 | 0.84 | 44 | NAD, GOL |
Interfaces
6 interfaces between chains.
- A–B · 1746 Ų buried · 17 hydrogen bonds · protein-protein
- C–D · 1708 Ų buried · 14 hydrogen bonds · protein-protein
- B–D · 1355 Ų buried · 15 hydrogen bonds · protein-protein
- A–C · 1287 Ų buried · 17 hydrogen bonds · protein-protein
- B–C · 475 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 4FN4 · short-chain NAD(H)-dependent dehydrogenase/reductase from Sulfolobus acidocaldarius · the same entry in another collection · chain C against C, 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 Q4J9F2
- Elsewhere: RCSB PDB 4FN4 · PDBe 4FN4 · UniProt Q4J9F2
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