Research workbench
Crystal structure of catalytic domain of tace with thiomorpholine sulfonamide hydroxamate inhibitor
Analyse Crystal structure of catalytic domain of tace with thiomorpholine sulfonamide… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2A8H
- Type
- protein
- Length
- 516 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Adam 17
- EC
- 3.4.24.86
- UniProt
- P78536
- Ligands
- 4NH, ZN
- Pockets
- 3 · best druggability 0.57
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Adam 17 (EC 3.4.24.86) | protein | 259 | 34% helix, 16% strand | P78536 |
| B | Adam 17 (EC 3.4.24.86) | protein | 257 | 34% helix, 16% strand | P78536 |
Ligands and binding sites
- 4NH · 4-({4-[(4-aminobut-2-ynyl)oxy]phenyl}sulfonyl)-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 363 | 0.57 | 0.75 | 41 | empty |
| 2 | 106 | 0.54 | 0.83 | 20 | 4NH |
| 3 | 120 | 0.51 | 0.81 | 22 | ZN, 4NH |
Interfaces
1 interface between chains.
- A–B · 275 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide (disulfide).
Compared structures
- 2A8H · Crystal structure of catalytic domain of TACE with Thiomorpholine Sulfonamide Hydroxamate… · 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 B 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 P78536
- Elsewhere: RCSB PDB 2A8H · PDBe 2A8H · UniProt P78536
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