MolNFT v1 · #179455 · protein
Binary titrated soak structure of alkanesulfonate monooxygenase msud from pseudomonas fluorescens with FMN
7K64: “Binary titrated soak structure of alkanesulfonate monooxygenase msud from pseudomonas fluorescens with FMN”. X-ray diffraction, 4 ligands (FMN, NA, PO4), 20 pockets (best druggability 0.87). MolNFT v1 #179455 on GenesisL1: 3D…
- PDB
- 7K64
- Type
- protein
- Length
- 2,744 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, NA, PO4, CL
- Pockets
- 20 · best druggability 0.87
Structure
x-ray diffraction · 7 distinct chains · 41% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Alkanesulfonate monooxygenase (EC 1.14.14.5) | protein | 357 | 43% helix, 18% strand | Q3K9A1 |
| B | Alkanesulfonate monooxygenase (EC 1.14.14.5) | protein | 338 | 40% helix, 20% strand | Q3K9A1 |
| C, E | Alkanesulfonate monooxygenase (EC 1.14.14.5) | protein | 356 | 43% helix, 18% strand | Q3K9A1 |
| D | Alkanesulfonate monooxygenase (EC 1.14.14.5) | protein | 342 | 39% helix, 20% strand | Q3K9A1 |
| F | Alkanesulfonate monooxygenase (EC 1.14.14.5) | protein | 321 | 43% helix, 20% strand | Q3K9A1 |
| G | Alkanesulfonate monooxygenase (EC 1.14.14.5) | protein | 326 | 40% helix, 21% strand | Q3K9A1 |
| H | Alkanesulfonate monooxygenase (EC 1.14.14.5) | protein | 348 | 39% helix, 20% strand | Q3K9A1 |
Ligands and binding sites
- FMN · Flavin mononucleotide · ligand · 6 copies · chains A, C, D, E, G, H
- NA · Sodium ion · metal · chains E, F
- PO4 · Phosphate ion · ion · 2 copies · chains B, F
- CL · Chloride ion · ion · chains G
- SIN · Succinic acid · additive · 3 copies · chains A, C, E
- GOL · Glycerol · additive · 2 copies · chains E, 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 | 540 | 0.87 | 0.94 | 66 | FMN, SIN |
| 2 | 531 | 0.86 | 0.92 | 75 | FMN, SIN |
| 3 | 452 | 0.86 | 0.94 | 62 | FMN, SIN |
| 4 | 746 | 0.83 | 0.87 | 72 | empty |
| 5 | 601 | 0.82 | 0.87 | 54 | empty |
Interfaces
11 interfaces between chains.
- C–D · 2021 Ų buried · 32 hydrogen bonds · protein-protein
- A–B · 2013 Ų buried · 27 hydrogen bonds · protein-protein
- G–H · 2012 Ų buried · 31 hydrogen bonds · protein-protein
- E–F · 2011 Ų buried · 27 hydrogen bonds · protein-protein
- E–H · 1739 Ų buried · 32 hydrogen bonds · protein-protein
Compared structures
- 7K64 · Binary titrated soak structure of alkanesulfonate monooxygenase MsuD from Pseudomonas… · 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 Q3K9A1
- Elsewhere: RCSB PDB 7K64 · PDBe 7K64 · UniProt Q3K9A1
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