MolNFT v2 · #155721 · protein
Crystal structure of PsoF with SAH
6KJI · Dual-functional monooxygenase/methyltransferase psoF: “Crystal structure of PsoF with SAH”. X-ray diffraction at 1.99, 2 ligands (SAH, SO4), 13 pockets (best druggability 0.73). MolNFT v2 #155721 on GenesisL1: 3D structure, binding…
- PDB
- 6KJI
- Type
- protein
- Length
- 1,049 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.99
- Source
- Neosartorya fumigata (strain ATCC MYA-4609 / Af293 / CBS 101355 / FGSC A1100)
- Molecule
- Dual-functional monooxygenase/methyltransferase psoF
- EC
- 1.-.-.-, 2.1.1.-
- UniProt
- Q4WAZ0
- Ligands
- SAH, SO4
- Pockets
- 13 · best druggability 0.73
Structure
x-ray diffraction · resolution 1.99 · 3 distinct chains · 52% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dual-functional monooxygenase/methyltransferase psoF (EC 1.-.-.-, 2.1.1.-) | protein | 351 | 51% helix, 15% strand | Q4WAZ0 |
| B | Dual-functional monooxygenase/methyltransferase psoF (EC 1.-.-.-, 2.1.1.-) | protein | 348 | 52% helix, 15% strand | Q4WAZ0 |
| C | Dual-functional monooxygenase/methyltransferase psoF (EC 1.-.-.-, 2.1.1.-) | protein | 350 | 53% helix, 15% strand | Q4WAZ0 |
Ligands and binding sites
- SAH · S-adenosyl-L-homocysteine · ligand · 3 copies · chains A, B, C
- SO4 · Sulfate ion · ion · 6 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 418 | 0.73 | 0.83 | 44 | SAH |
| 2 | 466 | 0.73 | 0.82 | 35 | SAH |
| 3 | 432 | 0.71 | 0.81 | 53 | SAH |
| 4 | 58 | 0.67 | 0.95 | 16 | empty |
| 5 | 414 | 0.65 | 0.78 | 64 | empty |
Interfaces
3 interfaces between chains.
- B–C · 574 Ų buried · 5 hydrogen bonds · protein-protein
- A–B · 572 Ų buried · 6 hydrogen bonds · protein-protein
- A–C · 562 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
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 Q4WAZ0
- Elsewhere: RCSB PDB 6KJI · PDBe 6KJI · UniProt Q4WAZ0
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