Research workbench
14-3-3 sigma with Pin1 binding site pS72 and covalently bound CV1040
Analyse 14-3-3 sigma with Pin1 binding site pS72 and covalently bound CV1040 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 8C2G
- Type
- protein
- Length
- 232 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.6
- 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
- T85, MG
- Pockets
- 1 · best druggability 0.54
Structure
x-ray diffraction · resolution 1.6 · 2 distinct chains · 81% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 14-3-3 protein sigma | protein | 226 | 83% helix, 0% strand | P31947 |
| P | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (EC 5.2.1.8) | protein | 6 | 0% helix, 0% strand | Q13526 |
Ligands and binding sites
- T85 · 2-iodanyl-4-(2-phenylimidazol-1-yl)benzaldehyde · ligand · chains A, P
- MG · Magnesium ion · metal · 2 copies · 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 | 131 | 0.54 | 0.82 | 26 | T85 |
Interfaces
1 interface between chains.
- A–P · 451 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified, 1 covalent (covalent ligand, oxidation, phosphorylation).
Compared structures
- 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 8C2G · PDBe 8C2G · UniProt P31947 · UniProt Q13526
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