MolNFT v1 · #179293 · protein
Ternary soak structure of alkanesulfonate monooxygenase msud from pseudomonas fluorescens with FMN and methanesulfonate
7K14: “Ternary soak structure of alkanesulfonate monooxygenase msud from pseudomonas fluorescens with FMN and…”. X-ray diffraction, 4 ligands (FMN, 03S, CL), 20 pockets (best druggability 0.87). MolNFT v1 #179293 on GenesisL1: 3D…
- PDB
- 7K14
- Type
- protein
- Length
- 2,792 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alkanesulfonate monooxygenase
- EC
- 1.14.14.5
- UniProt
- Q3K9A1
- Ligands
- FMN, 03S, CL, PO4
- Pockets
- 20 · best druggability 0.87
Structure
x-ray diffraction · 5 distinct chains · 42% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, D, E | Alkanesulfonate monooxygenase (EC 1.14.14.5) | protein | 356 | 44% helix, 19% strand | Q3K9A1 |
| B | Alkanesulfonate monooxygenase (EC 1.14.14.5) | protein | 354 | 43% helix, 19% strand | Q3K9A1 |
| F | Alkanesulfonate monooxygenase (EC 1.14.14.5) | protein | 321 | 42% helix, 21% strand | Q3K9A1 |
| G | Alkanesulfonate monooxygenase (EC 1.14.14.5) | protein | 346 | 42% helix, 20% strand | Q3K9A1 |
| H | Alkanesulfonate monooxygenase (EC 1.14.14.5) | protein | 347 | 39% helix, 20% strand | Q3K9A1 |
Ligands and binding sites
- FMN · Flavin mononucleotide · ligand · 7 copies · chains A, B, C, D, E, G, H
- 03S · methanesulfonic acid · ligand · 5 copies · chains A, B, C, D, E
- CL · Chloride ion · ion · 2 copies · chains G, H
- PO4 · Phosphate ion · ion · chains F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 439 | 0.87 | 0.94 | 52 | FMN, 03S |
| 2 | 835 | 0.82 | 0.85 | 87 | FMN, 03S |
| 3 | 768 | 0.80 | 0.84 | 65 | empty |
| 4 | 628 | 0.80 | 0.85 | 65 | FMN, CL |
| 5 | 733 | 0.80 | 0.84 | 67 | FMN, 03S |
Interfaces
10 interfaces between chains.
- G–H · 2015 Ų buried · 28 hydrogen bonds · protein-protein
- C–D · 2010 Ų buried · 26 hydrogen bonds · protein-protein
- E–F · 2004 Ų buried · 28 hydrogen bonds · protein-protein
- A–B · 1996 Ų buried · 27 hydrogen bonds · protein-protein
- E–H · 1480 Ų buried · 25 hydrogen bonds · protein-protein
Compared structures
- 7K14 · Ternary soak structure of alkanesulfonate monooxygenase MsuD from Pseudomonas fluorescens… · the same entry in another collection · chain B against B, 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 Q3K9A1
- Elsewhere: RCSB PDB 7K14 · PDBe 7K14 · UniProt Q3K9A1
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