MolNFT v1 · #118463 · protein
Crystal structure of mycobacterial fatty acid O-methyltransferase in complex with sah and octanoate
5F2K: “Crystal structure of mycobacterial fatty acid O-methyltransferase in complex with sah and octanoate”. X-ray diffraction, 2 ligands (SAH, OCA), 11 pockets (best druggability 0.83). MolNFT v1 #118463 on GenesisL1: 3D structure…
- PDB
- 5F2K
- 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, OCA
- Pockets
- 11 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Fatty acid O-methyltransferase | protein | 358 | 42% helix, 18% strand | B2HHT4 |
| B | Fatty acid O-methyltransferase | protein | 356 | 43% helix, 18% strand | B2HHT4 |
Ligands and binding sites
- SAH · S-adenosyl-L-homocysteine · ligand · 2 copies · chains A, B
- OCA · Octanoic acid (caprylic acid) · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 289 | 0.83 | 0.93 | 51 | SAH, OCA |
| 2 | 183 | 0.81 | 0.95 | 26 | empty |
| 3 | 418 | 0.80 | 0.88 | 61 | SAH, OCA |
| 4 | 134 | 0.44 | 0.76 | 26 | empty |
| 5 | 101 | 0.41 | 0.77 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 1051 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 5F2K · Crystal structure of mycobacterial fatty acid O-methyltransferase in complex with SAH and… · 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 5F2K · PDBe 5F2K · UniProt B2HHT4
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