MolNFT v1 · #2072 · protein
Fkbp mutant F36V complexed with remodeled synthetic ligand
1BL4 · Protein (FK506 binding protein): “Fkbp mutant F36V complexed with remodeled synthetic ligand”. X-ray diffraction, 1 ligand (AP1), 3 pockets (best druggability 0.57). MolNFT v1 #2072 on GenesisL1: 3D structure, binding sites and…
- PDB
- 1BL4
- Type
- protein
- Length
- 214 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein (FK506 binding protein)
- EC
- 5.2.1.8
- UniProt
- P62942
- Ligands
- AP1
- Pockets
- 3 · best druggability 0.57
Structure
x-ray diffraction · 1 distinct chain · 12% helix, 40% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Protein (FK506 binding protein) (EC 5.2.1.8) | protein | 107 | 12% helix, 40% strand | P62942 |
Ligands and binding sites
- AP1 · {3-[3-(3,4-dimethoxy-phenyl)-1-(1-{1-[2-(3,4,5-trimethoxy-phenyl)-butyryl]-piperidin-2YL}-vinyloxy)-propyl]-phenoxy}-acetic acid · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 265 | 0.57 | 0.78 | 21 | empty |
| 2 | 97 | 0.46 | 0.79 | 16 | AP1 |
| 3 | 97 | 0.44 | 0.78 | 16 | AP1 |
Interfaces
1 interface between chains.
- A–B · 258 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 1BL4 · Fkbp mutant F36V complexed with remodeled synthetic ligand · the same entry in another collection · chain A against A, TM-score 1.00
- P62942 · AlphaFold monomer V2.0 prediction for peptidyl-prolyl cis-trans isomerase FKBP1A (P62942) · a predicted model of the same protein · chain A 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 P62942
- Elsewhere: RCSB PDB 1BL4 · PDBe 1BL4 · UniProt P62942
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