MolNFT v1 · #83219 · protein
Structure of the human heart fatty acid-binding protein in complex with 1-anilinonaphtalene-8-sulphonic acid
3WBG · Fatty acid-binding protein, heart: “Structure of the human heart fatty acid-binding protein in complex with 1-anilinonaphtalene-8-sulphonic acid”. X-ray diffraction, 1 ligand (2AN), 7 pockets (best druggability 0.83). MolNFT v1…
- PDB
- 3WBG
- Type
- protein
- Length
- 528 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Fatty acid-binding protein, heart
- UniProt
- P05413
- Ligands
- 2AN
- Pockets
- 7 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 15% helix, 58% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Fatty acid-binding protein, heart | protein | 132 | 15% helix, 58% strand | P05413 |
Ligands and binding sites
- 2AN · 8-anilino-1-naphthalene sulfonate · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 265 | 0.83 | 0.94 | 33 | 2AN |
| 2 | 298 | 0.83 | 0.93 | 35 | 2AN |
| 3 | 292 | 0.82 | 0.93 | 33 | 2AN |
| 4 | 324 | 0.81 | 0.92 | 43 | 2AN |
| 5 | 579 | 0.73 | 0.81 | 74 | empty |
Interfaces
5 interfaces between chains.
- A–C · 388 Ų buried · 2 hydrogen bonds · protein-protein
- A–B · 232 Ų buried · 1 hydrogen bond · protein-protein
- B–D · 219 Ų buried · 1 hydrogen bond · protein-protein
- C–D · 105 Ų buried · 1 hydrogen bond · protein-protein
- A–D · 10 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 3WBG · Structure of the human heart fatty acid-binding protein in complex with… · the same entry in another collection · chain D against D, TM-score 1.00
- P05413 · AlphaFold monomer V2.0 prediction for fatty acid-binding protein, heart (P05413) · a predicted model of the same protein · chain B against A, TM-score 0.99
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 P05413
- Elsewhere: RCSB PDB 3WBG · PDBe 3WBG · UniProt P05413
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