MolNFT v1 · #118467 · protein
Crystal structure of mycobacterial fatty acid O-methyltransferase Q154A mutant in complex with sah and 3-hydroxy-decanoate.
5F2O: “Crystal structure of mycobacterial fatty acid O-methyltransferase Q154A mutant in complex with sah and…”. X-ray diffraction, 2 ligands (SAH, 5UF), 9 pockets (best druggability 0.83). MolNFT v1 #118467 on GenesisL1: 3D structure…
- PDB
- 5F2O
- Type
- protein
- Length
- 714 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Fatty acid O-methyltransferase
- UniProt
- B2HHT4
- Ligands
- SAH, 5UF
- Pockets
- 9 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Fatty acid O-methyltransferase | protein | 358 | 43% helix, 18% strand | B2HHT4 |
| B | Fatty acid O-methyltransferase | protein | 356 | 44% helix, 18% strand | B2HHT4 |
Ligands and binding sites
- SAH · S-adenosyl-L-homocysteine · ligand · 2 copies · chains A, B
- 5UF · (3~{S})-3-oxidanyldecanoic acid · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 296 | 0.83 | 0.93 | 50 | SAH, 5UF |
| 2 | 202 | 0.79 | 0.93 | 32 | empty |
| 3 | 641 | 0.79 | 0.84 | 98 | SAH, 5UF |
| 4 | 141 | 0.43 | 0.75 | 27 | empty |
| 5 | 122 | 0.42 | 0.76 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1041 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 5F2O · Crystal structure of mycobacterial fatty acid O-methyltransferase Q154A mutant in complex… · 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 B2HHT4
- Elsewhere: RCSB PDB 5F2O · PDBe 5F2O · UniProt B2HHT4
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