MolNFT v1 · #173969 · protein
14-3-3 sigma with PIN1 binding site PS72 and covalently bound LVD1016
7BGR · 14-3-3 protein sigma: “14-3-3 sigma with PIN1 binding site PS72 and covalently bound LVD1016”. X-ray diffraction, 3 ligands (TQK, CA, CL), 1 pocket (best druggability 0.58). MolNFT v1 #173969 on GenesisL1: 3D structure, binding…
- PDB
- 7BGR
- Type
- protein
- Length
- 235 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 14-3-3 protein sigma; Peptidyl-prolyl cis-trans isomerase nima-interacting 1
- EC
- 5.2.1.8
- UniProt
- P31947, Q13526
- Ligands
- TQK, CA, CL
- Pockets
- 1 · best druggability 0.58
Structure
x-ray diffraction · 2 distinct chains · 80% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 14-3-3 protein sigma | protein | 228 | 82% helix, 0% strand | P31947 |
| P | Peptidyl-prolyl cis-trans isomerase nima-interacting 1 (EC 5.2.1.8) | protein | 7 | 0% helix, 0% strand | Q13526 |
Ligands and binding sites
- TQK · 2-methyl-4-(2-phenylimidazol-1-yl)benzaldehyde · 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
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 219 | 0.58 | 0.79 | 29 | TQK |
Interfaces
1 interface between chains.
- A–P · 546 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified, 1 covalent (covalent ligand, oxidation, phosphorylation).
Compared structures
- 7BGR · 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1016 · 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 0.96
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 7BGR · PDBe 7BGR · UniProt P31947 · UniProt Q13526
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