MolNFT v1 · #31906 · protein
Crystal structure of cla-producing fatty acid isomerase from P. acnes
2BAB · Putative aminooxidase: “Crystal structure of cla-producing fatty acid isomerase from P. acnes”. X-ray diffraction, 3 ligands (FAD, ODD, SO4), 2 pockets (best druggability 0.84). MolNFT v1 #31906 on GenesisL1: 3D structure, binding…
- PDB
- 2BAB
- Type
- protein
- Length
- 423 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative aminooxidase
- Ligands
- FAD, ODD, SO4
- Pockets
- 2 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Putative aminooxidase | protein | 423 | 39% helix, 21% strand | — |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · chains A
- ODD · (10E,12Z)-octadeca-10,12-dienoic acid · ligand · chains A
- SO4 · Sulfate ion · ion · 3 copies · chains A
- BU1 · 1,4-butanediol · additive · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 663 | 0.84 | 0.88 | 85 | FAD, ODD |
| 2 | 187 | 0.56 | 0.79 | 28 | BU1 |
Compared structures
- 2BAB · Crystal structure of CLA-producing fatty acid isomerase from P. acnes · 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
- Elsewhere: RCSB PDB 2BAB · PDBe 2BAB
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