MolNFT v1 · #86456 · protein
The aeropath project and pseudomonas aeruginosa high-throughput crystallographic studies for assessment of potential targets in early stage drug discovery.
4B79 · Probable short-chain dehydrogenase: “The aeropath project and pseudomonas aeruginosa high-throughput crystallographic studies for assessment of…”. X-ray diffraction, 1 ligand (NAD), 7 pockets (best druggability 0.65). MolNFT v1…
- PDB
- 4B79
- Type
- protein
- Length
- 469 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Probable short-chain dehydrogenase
- UniProt
- Q9HWT0
- Ligands
- NAD
- Pockets
- 7 · best druggability 0.65
Structure
x-ray diffraction · 2 distinct chains · 46% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Probable short-chain dehydrogenase | protein | 236 | 46% helix, 17% strand | Q9HWT0 |
| B | Probable short-chain dehydrogenase | protein | 233 | 47% helix, 18% strand | Q9HWT0 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 460 | 0.65 | 0.78 | 45 | NAD |
| 2 | 373 | 0.63 | 0.78 | 38 | NAD |
| 3 | 225 | 0.55 | 0.78 | 31 | empty |
| 4 | 157 | 0.42 | 0.74 | 20 | empty |
| 5 | 106 | 0.36 | 0.74 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1729 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 4B79 · The aeropath project and pseudomonas aeruginosa high-throughput crystallographic studies… · 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 Q9HWT0
- Elsewhere: RCSB PDB 4B79 · PDBe 4B79 · UniProt Q9HWT0
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