MolNFT v1 · #78494 · protein
The siderocalin ex-fabp functions through dual ligand specificities
3SAO · Extracellular fatty acid-binding protein: “The siderocalin ex-fabp functions through dual ligand specificities”. X-ray diffraction, 3 ligands (NKN, DBH, FE), 5 pockets (best druggability 0.76). MolNFT v1 #78494 on GenesisL1: 3D…
- PDB
- 3SAO
- Type
- protein
- Length
- 299 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Extracellular fatty acid-binding protein
- UniProt
- P21760
- Ligands
- NKN, DBH, FE
- Pockets
- 5 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 16% helix, 47% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Extracellular fatty acid-binding protein | protein | 150 | 16% helix, 45% strand | P21760 |
| B | Extracellular fatty acid-binding protein | protein | 149 | 17% helix, 50% strand | P21760 |
Ligands and binding sites
- NKN · (2R)-2-hydroxy-3-(phosphonooxy)propyl tetradecanoate · ligand · 2 copies · chains A, B
- DBH · 2,3-dihydroxy-benzoic acid · ligand · chains B
- FE · Fe (III) ion · metal · chains B
- GOL · Glycerol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 180 | 0.76 | 0.91 | 24 | NKN |
| 2 | 183 | 0.74 | 0.90 | 25 | NKN |
| 3 | 282 | 0.63 | 0.80 | 29 | DBH, FE |
| 4 | 84 | 0.54 | 0.85 | 21 | empty |
| 5 | 251 | 0.53 | 0.75 | 27 | empty |
Interfaces
1 interface between chains.
- A–B · 410 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 3SAO · The Siderocalin Ex-FABP functions through dual ligand specificities · the same entry in another collection · chain A against A, TM-score 1.00
- P21760 · AlphaFold monomer V2.0 prediction for extracellular fatty acid- binding protein (P21760) · a predicted model of the same protein · chain B against A, TM-score 0.98
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 P21760
- Elsewhere: RCSB PDB 3SAO · PDBe 3SAO · UniProt P21760
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