MolNFT v1 · #30230 · protein
Crystal structure of catalytic domain of TNF-alpha converting enzyme (tace) with inhibitor
1ZXC · Adam 17: “Crystal structure of catalytic domain of TNF-alpha converting enzyme (tace) with inhibitor”. X-ray diffraction, 2 ligands (IH6, ZN), 4 pockets (best druggability 0.60). MolNFT v1 #30230 on GenesisL1: 3D structure, binding…
- PDB
- 1ZXC
- Type
- protein
- Length
- 517 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
- IH6, ZN
- Pockets
- 4 · best druggability 0.60
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Adam 17 (EC 3.4.24.86) | protein | 259 | 32% helix, 17% strand | P78536 |
| B | Adam 17 (EC 3.4.24.86) | protein | 258 | 34% helix, 16% strand | P78536 |
Ligands and binding sites
- IH6 · (3S)-4-{[4-(but-2-ynyloxy)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
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 431 | 0.60 | 0.76 | 38 | empty |
| 2 | 130 | 0.52 | 0.81 | 22 | ZN, IH6 |
| 3 | 120 | 0.51 | 0.81 | 23 | IH6 |
| 4 | 60 | 0.30 | 0.74 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 331 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide (disulfide).
Compared structures
- 1ZXC · Crystal structure of catalytic domain of TNF-alpha converting enzyme (TACE) with inhibitor · 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 0.98
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 1ZXC · PDBe 1ZXC · UniProt P78536
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