Research workbench
14-3-3 sigma with Pin1 binding site pS72 and covalently bound PC2068A
Analyse 14-3-3 sigma with Pin1 binding site pS72 and covalently bound PC2068A in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7BFW
- Type
- protein
- Length
- 240 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.8
- Source
- Homo sapiens; SYNTHETIC CONSTRUCT
- Molecule
- 14-3-3 protein sigma; Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
- EC
- 5.2.1.8
- UniProt
- P31947, Q13526
- Ligands
- TKH, CA, CL
- Pockets
- 3 · best druggability 0.49
Structure
x-ray diffraction · resolution 1.8 · 2 distinct chains · 77% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 14-3-3 protein sigma | protein | 232 | 79% helix, 0% strand | P31947 |
| P | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (EC 5.2.1.8) | protein | 8 | 0% helix, 0% strand | Q13526 |
Ligands and binding sites
- TKH · [4-[2-[2,4-bis(fluoranyl)phenyl]imidazol-1-yl]-2-bromanyl-phenyl]methanol · ligand · chains A, P
- CA · Calcium ion · metal · chains A
- CL · Chloride ion · ion · chains A
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 | 122 | 0.49 | 0.79 | 20 | TKH |
| 2 | 75 | 0.37 | 0.77 | 14 | empty |
| 3 | 82 | 0.36 | 0.77 | 17 | empty |
Interfaces
1 interface between chains.
- A–P · 641 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified, 1 covalent (covalent ligand, oxidation, phosphorylation).
Compared structures
- 7BFW · 14-3-3 sigma with PIN1 binding site PS72 and covalently bound PC2068A · the same entry in another collection · chain A against A, TM-score 1.00
- P31947 · AlphaFold monomer V2.0 prediction for 14-3-3 protein sigma (P31947) · a predicted model of the same protein · chain A against A, TM-score 0.95
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 P31947
- Every structure of UniProt Q13526
- Elsewhere: RCSB PDB 7BFW · PDBe 7BFW · UniProt P31947 · UniProt Q13526
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