Research workbench
Novel thio-based tace inhibitors part 2: rational design, synthesis and sar of thiol-contaning aryl sufones
Analyse Novel thio-based tace inhibitors part 2: rational design, synthesis and sar of… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3B92
- Type
- protein
- Length
- 259 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Adam 17
- EC
- 3.4.24.86
- UniProt
- P78536
- Ligands
- 440, ZN
- Pockets
- 2 · best druggability 0.54
Structure
x-ray diffraction · 1 distinct chain · 33% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Adam 17 (EC 3.4.24.86) | protein | 259 | 33% helix, 16% strand | P78536 |
Ligands and binding sites
- 440 · 3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol · ligand · chains A
- ZN · Zinc ion · metal · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 117 | 0.54 | 0.83 | 22 | ZN, 440 |
| 2 | 77 | 0.36 | 0.76 | 15 | empty |
Compared structures
- 3B92 · Novel thio-based TACE inhibitors Part 2: Rational design, synthesis and SAR of… · the same entry in another collection · chain A against A, TM-score 1.00
- P78536 · AlphaFold monomer V2.0 prediction for disintegrin and metalloproteinase domain-containing… · a predicted model of the same protein · chain A against A, TM-score 0.97
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 P78536
- Elsewhere: RCSB PDB 3B92 · PDBe 3B92 · UniProt P78536
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