Research workbench
Crystal structure of HTEAD2 in complex with a trisubstituted pyrazole inhibitor
Analyse Crystal structure of HTEAD2 in complex with a trisubstituted pyrazole inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6S69
- Type
- protein
- Length
- 399 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Transcriptional enhancer factor tef-4
- UniProt
- Q15562
- Ligands
- MYR, KX5
- Pockets
- 5 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 20% helix, 51% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Transcriptional enhancer factor tef-4 | protein | 192 | 19% helix, 53% strand | Q15562 |
| B | Transcriptional enhancer factor tef-4 | protein | 207 | 20% helix, 49% strand | Q15562 |
Ligands and binding sites
- MYR · Myristic acid · ligand · 2 copies · chains A, B
- KX5 · 3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl) pyrazol-1-yl]propanoic acid · ligand · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 218 | 0.84 | 0.96 | 39 | MYR |
| 2 | 671 | 0.76 | 0.81 | 72 | MYR |
| 3 | 365 | 0.66 | 0.80 | 38 | empty |
| 4 | 97 | 0.37 | 0.75 | 15 | empty |
| 5 | 65 | 0.36 | 0.77 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 795 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 lipid (myristoylation).
Compared structures
- 6S69 · Crystal structure of hTEAD2 in complex with a trisubstituted pyrazole inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
- Q15562 · AlphaFold monomer V2.0 prediction for transcriptional enhancer factor tef-4 (Q15562) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 Q15562
- Elsewhere: RCSB PDB 6S69 · PDBe 6S69 · UniProt Q15562
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