MolNFT v1 · #98812 · protein
Crystal structure of human epidermal fatty acid binding protein (FABP5) in complex with linoleic acid
4LKT · Fatty acid-binding protein, epidermal: “Crystal structure of human epidermal fatty acid binding protein (FABP5) in complex with linoleic acid”. X-ray diffraction, 4 ligands (EIC, SO4, NH4), 5 pockets (best druggability 0.88). MolNFT…
- PDB
- 4LKT
- Type
- protein
- Length
- 545 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Fatty acid-binding protein, epidermal
- UniProt
- Q01469
- Ligands
- EIC, SO4, NH4, CL
- Pockets
- 5 · best druggability 0.88
Structure
x-ray diffraction · 3 distinct chains · 15% helix, 57% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | Fatty acid-binding protein, epidermal | protein | 137 | 15% helix, 57% strand | Q01469 |
| B | Fatty acid-binding protein, epidermal | protein | 135 | 15% helix, 58% strand | Q01469 |
| C | Fatty acid-binding protein, epidermal | protein | 136 | 15% helix, 56% strand | Q01469 |
Ligands and binding sites
- EIC · Linoleic acid · ligand · 4 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · 3 copies · chains A, C, D
- NH4 · Ammonium ion · ion · 3 copies · chains C, D
- CL · Chloride ion · ion · chains B
- GOL · Glycerol · additive · 9 copies · chains A, C, D, B
- TAR · D(-)-tartaric acid · additive · 3 copies · chains B, C, A, D
- CIT · Citric acid · additive · chains B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1011 | 0.88 | 0.89 | 97 | EIC, GOL, CL |
| 2 | 302 | 0.85 | 0.95 | 33 | EIC |
| 3 | 308 | 0.85 | 0.95 | 38 | EIC |
| 4 | 99 | 0.36 | 0.74 | 23 | empty |
| 5 | 62 | 0.29 | 0.74 | 17 | GOL |
Interfaces
6 interfaces between chains.
- A–D · 715 Ų buried · 9 hydrogen bonds · protein-protein
- B–C · 691 Ų buried · 11 hydrogen bonds · protein-protein
- A–B · 379 Ų buried · 0 hydrogen bonds · protein-protein
- C–D · 301 Ų buried · 0 hydrogen bonds · protein-protein
- B–D · 72 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4LKT · Crystal Structure of Human Epidermal Fatty Acid Binding Protein (FABP5) in Complex with… · the same entry in another collection · chain D against D, TM-score 1.00
- Q01469 · AlphaFold monomer V2.0 prediction for fatty acid-binding protein 5 (Q01469) · a predicted model of the same protein · chain C against A, TM-score 0.97
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 Q01469
- Elsewhere: RCSB PDB 4LKT · PDBe 4LKT · UniProt Q01469
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