MolNFT v1 · #6693 · protein
Design, synthesis, and kinetic evaluation of high-affinity fkbp ligands, and the X-ray crystal structures of their complexes with FKBP12
1FKI · FK506 binding protein: “Design, synthesis, and kinetic evaluation of high-affinity fkbp ligands, and the X-ray crystal structures of…”. X-ray diffraction, 1 ligand (SB1), 3 pockets (best druggability 0.46). MolNFT v1 #6693 on…
- PDB
- 1FKI
- Type
- protein
- Length
- 214 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- FK506 binding protein
- UniProt
- P62942
- Ligands
- SB1
- Pockets
- 3 · best druggability 0.46
Structure
x-ray diffraction · 1 distinct chain · 13% helix, 40% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | FK506 binding protein | protein | 107 | 13% helix, 40% strand | P62942 |
Ligands and binding sites
- SB1 · (21S)-1AZA-4,4-dimethyl-6,19-dioxa-2,3,7,20-tetraoxobicyclo[19.4.0] pentacosane · 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, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 69 | 0.46 | 0.83 | 18 | empty |
| 2 | 98 | 0.42 | 0.76 | 14 | SB1 |
| 3 | 81 | 0.40 | 0.77 | 14 | SB1 |
Interfaces
1 interface between chains.
- A–B · 345 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 1FKI · Design, synthesis, and kinetic evaluation of high-affinity fkbp ligands, and the X-ray… · 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 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 P62942
- Elsewhere: RCSB PDB 1FKI · PDBe 1FKI · UniProt P62942
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