MolNFT v1 · #118875 · protein
NOROXOMARITIDINE/NORCRAUGSODINE reductase in complex with NADP+ and tyramine
5FF9: “NOROXOMARITIDINE/NORCRAUGSODINE reductase in complex with NADP+ and tyramine”. X-ray diffraction, 3 ligands (NAP, AEF, SO4), 12 pockets (best druggability 0.84). MolNFT v1 #118875 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5FF9
- Type
- protein
- Length
- 1,003 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NOROXOMARITIDINE/NORCRAUGSODINE reductase
- Ligands
- NAP, AEF, SO4
- Pockets
- 12 · best druggability 0.84
Structure
x-ray diffraction · 4 distinct chains · 50% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | NOROXOMARITIDINE/NORCRAUGSODINE reductase | protein | 246 | 50% helix, 17% strand | — |
| B | NOROXOMARITIDINE/NORCRAUGSODINE reductase | protein | 257 | 51% helix, 16% strand | — |
| C | NOROXOMARITIDINE/NORCRAUGSODINE reductase | protein | 245 | 49% helix, 17% strand | — |
| D | NOROXOMARITIDINE/NORCRAUGSODINE reductase | protein | 255 | 49% helix, 16% strand | — |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 3 copies · chains A, B, C
- AEF · 4-(2-aminoethyl)phenol · ligand · 2 copies · chains B, D
- SO4 · Sulfate ion · ion · 6 copies · chains A, C, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1101 | 0.84 | 0.85 | 54 | SO4 |
| 2 | 749 | 0.76 | 0.80 | 55 | AEF, SO4 |
| 3 | 539 | 0.75 | 0.83 | 47 | NAP, AEF |
| 4 | 520 | 0.71 | 0.80 | 48 | NAP |
| 5 | 528 | 0.70 | 0.79 | 49 | NAP |
Interfaces
6 interfaces between chains.
- A–B · 1819 Ų buried · 19 hydrogen bonds · protein-protein
- C–D · 1766 Ų buried · 20 hydrogen bonds · protein-protein
- A–C · 1502 Ų buried · 22 hydrogen bonds · protein-protein
- B–D · 1500 Ų buried · 18 hydrogen bonds · protein-protein
- A–D · 378 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 5FF9 · Noroxomaritidine/Norcraugsodine Reductase in Complex with NADP+ and tyramine · 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
- Elsewhere: RCSB PDB 5FF9 · PDBe 5FF9
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