MolNFT v1 · #163438 · protein
Crystal structure of ene-reductase ctoye from chroococcidiopsis thermalis.
6S32 · NADH:FLAVIN OXIDOREDUCTASE/NADH oxidase: “Crystal structure of ene-reductase ctoye from chroococcidiopsis thermalis.”. X-ray diffraction, 2 ligands (FMN, BEN), 7 pockets (best druggability 0.72). MolNFT v1 #163438 on GenesisL1: 3D…
- PDB
- 6S32
- Type
- protein
- Length
- 1,401 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NADH:FLAVIN OXIDOREDUCTASE/NADH oxidase
- UniProt
- K9TVC9
- Ligands
- FMN, BEN
- Pockets
- 7 · best druggability 0.72
Structure
x-ray diffraction · 4 distinct chains · 35% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | NADH:FLAVIN OXIDOREDUCTASE/NADH oxidase | protein | 350 | 34% helix, 16% strand | K9TVC9 |
| B | NADH:FLAVIN OXIDOREDUCTASE/NADH oxidase | protein | 350 | 36% helix, 17% strand | K9TVC9 |
| C | NADH:FLAVIN OXIDOREDUCTASE/NADH oxidase | protein | 349 | 34% helix, 17% strand | K9TVC9 |
| D | NADH:FLAVIN OXIDOREDUCTASE/NADH oxidase | protein | 352 | 36% helix, 16% strand | K9TVC9 |
Ligands and binding sites
- FMN · Flavin mononucleotide · ligand · 4 copies · chains A, B, C, D
- BEN · Benzamidine · ligand · chains A
- ACT · Acetate ion · additive · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1061 | 0.72 | 0.76 | 121 | ACT, FMN |
| 2 | 474 | 0.66 | 0.78 | 55 | ACT, FMN |
| 3 | 462 | 0.64 | 0.76 | 52 | ACT, FMN |
| 4 | 366 | 0.62 | 0.77 | 40 | ACT, FMN |
| 5 | 269 | 0.55 | 0.77 | 38 | empty |
Interfaces
4 interfaces between chains.
- B–D · 371 Ų buried · 4 hydrogen bonds · protein-protein
- A–B · 222 Ų buried · 2 hydrogen bonds · protein-protein
- B–C · 130 Ų buried · 1 hydrogen bond · protein-protein
- C–D · 124 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 6S32 · Crystal structure of ene-reductase CtOYE from Chroococcidiopsis thermalis. · 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 K9TVC9
- Elsewhere: RCSB PDB 6S32 · PDBe 6S32 · UniProt K9TVC9
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