MolNFT v1 · #179134 · protein
Ternary cocrystal structure of alkanesulfonate monooxygenase msud from pseudomonas fluorescens
7JW9: “Ternary cocrystal structure of alkanesulfonate monooxygenase msud from pseudomonas fluorescens”. X-ray diffraction, 3 ligands (03S, FMN, NA), 14 pockets (best druggability 0.87). MolNFT v1 #179134 on GenesisL1: 3D structure, binding…
- PDB
- 7JW9
- Type
- protein
- Length
- 1,512 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alkanesulfonate monooxygenase
- EC
- 1.14.14.5
- UniProt
- Q3K9A1
- Ligands
- 03S, FMN, NA
- Pockets
- 14 · best druggability 0.87
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Alkanesulfonate monooxygenase (EC 1.14.14.5) | protein | 378 | 41% helix, 19% strand | Q3K9A1 |
Ligands and binding sites
- 03S · methanesulfonic acid · ligand · 4 copies · chains A, B, C, D
- FMN · Flavin mononucleotide · ligand · 4 copies · chains A, B, C, D
- NA · Sodium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 14 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 476 | 0.87 | 0.94 | 61 | 03S, FMN |
| 2 | 484 | 0.87 | 0.93 | 57 | 03S, FMN |
| 3 | 430 | 0.86 | 0.94 | 53 | 03S, FMN |
| 4 | 422 | 0.86 | 0.94 | 51 | 03S, FMN |
| 5 | 1120 | 0.81 | 0.82 | 101 | empty |
Interfaces
6 interfaces between chains.
- B–C · 2478 Ų buried · 51 hydrogen bonds · protein-protein
- A–D · 2474 Ų buried · 47 hydrogen bonds · protein-protein
- A–B · 2020 Ų buried · 26 hydrogen bonds · protein-protein
- C–D · 2020 Ų buried · 27 hydrogen bonds · protein-protein
- B–D · 668 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 7JW9 · Ternary cocrystal 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 7JW9 · PDBe 7JW9 · UniProt Q3K9A1
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