MolNFT v1 · #157923 · protein
FAD-dependent monooxygenase tropb from T. stipitatus substrate complex
6NET: “FAD-dependent monooxygenase tropb from T. stipitatus substrate complex”. X-ray diffraction, 3 ligands (KJY, FAD, CL), 5 pockets (best druggability 0.82). MolNFT v1 #157923 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6NET
- Type
- protein
- Length
- 855 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- FAD-dependent monooxygenase tropb
- UniProt
- B8M9J8
- Ligands
- KJY, FAD, CL
- Pockets
- 5 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | FAD-dependent monooxygenase tropb | protein | 427 | 41% helix, 26% strand | B8M9J8 |
| B | FAD-dependent monooxygenase tropb | protein | 428 | 42% helix, 26% strand | B8M9J8 |
Ligands and binding sites
- KJY · 2,4-dihydroxy-3,6-dimethylbenzaldehyde · ligand · 3 copies · chains A, B
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
- GOL · Glycerol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 877 | 0.82 | 0.84 | 89 | KJY, FAD, CL |
| 2 | 1007 | 0.81 | 0.82 | 97 | KJY, FAD, CL |
| 3 | 504 | 0.74 | 0.83 | 40 | KJY |
| 4 | 527 | 0.74 | 0.82 | 53 | empty |
| 5 | 75 | 0.42 | 0.80 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 1344 Ų buried · 17 hydrogen bonds · protein-protein
Compared structures
- 6NET · FAD-dependent monooxygenase TropB from T. stipitatus substrate complex · the same entry in another collection · chain A against A, TM-score 1.00
- B8M9J8 · AlphaFold monomer V2.0 prediction for FAD-dependent monooxygenase tropb (B8M9J8) · a predicted model of the same protein · 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 B8M9J8
- Elsewhere: RCSB PDB 6NET · PDBe 6NET · UniProt B8M9J8
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