MolNFT v1 · #70226 · protein
Crystal structure of the catalytic domain of tace with indazolinone- phenyl-hydantoin inhibitor
3LE9 · Disintegrin and metalloproteinase domain-containing protein…: “Crystal structure of the catalytic domain of tace with indazolinone- phenyl-hydantoin inhibitor”. X-ray diffraction, 2 ligands (727, ZN), 4 pockets (best druggability…
- PDB
- 3LE9
- Type
- protein
- Length
- 503 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Disintegrin and metalloproteinase domain-containing protein 17
- EC
- 3.4.24.86
- UniProt
- P78536
- Ligands
- 727, ZN
- Pockets
- 4 · best druggability 0.51
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Disintegrin and metalloproteinase domain-containing protein 17 (EC 3.4.24.86) | protein | 251 | 33% helix, 18% strand | P78536 |
| B | Disintegrin and metalloproteinase domain-containing protein 17 (EC 3.4.24.86) | protein | 252 | 33% helix, 18% strand | P78536 |
Ligands and binding sites
- 727 · (5R)-5-[(5-methoxy-3-oxo-1,3-dihydro-2H-indazol-2-yl)methyl]-5-phenylimidazolidine-2,4-dione · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- IPA · Isopropyl alcohol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 147 | 0.51 | 0.80 | 29 | ZN, 727 |
| 2 | 111 | 0.46 | 0.79 | 20 | 727 |
| 3 | 94 | 0.33 | 0.73 | 18 | empty |
| 4 | 56 | 0.29 | 0.74 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 27 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide (disulfide).
Compared structures
- 3LE9 · Crystal structure of the catalytic domain of TACE with Indazoli -phenyl-hydantoin… · 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 3LE9 · PDBe 3LE9 · UniProt P78536
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