MolNFT v1 · #78651 · protein

Ethionamide boosters part 2: combining bioisosteric replacement and structure-based drug design to solve pharmacokinetic issues in a series of potent 1,2,4-oxadiazole ethr inhibitors.

3SFI · Transcriptional regulatory repressor protein (tetr-family): “Ethionamide boosters part 2: combining bioisosteric replacement and structure-based drug design to solve…”. X-ray diffraction, 1 ligand (3SF), 1 pocket (best druggability…

PDB: 3SFI
Type: protein
Length: 193 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Transcriptional regulatory repressor protein (tetr-family)
UniProt: P96222
Ligands: 3SF
Pockets: 1 · best druggability 0.72

Structure

x-ray diffraction · 1 distinct chain · 76% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Transcriptional regulatory repressor protein (tetr-family)	protein	193	76% helix, 0% strand	P96222

Ligands and binding sites

3SF · 5,5,5-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pentan-1-one · ligand · 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.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	197	0.72	0.88	29	3SF

Compared structures

3SFI · Ethionamide Boosters Part 2: Combining Bioisosteric Replacement and Structure-Based Drug… · the same entry in another collection · chain A against A, TM-score 1.00

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 P96222
Elsewhere: RCSB PDB 3SFI · PDBe 3SFI · UniProt P96222

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