MolNFT v1 · #62204 · protein
Crystal structure of catalytic domain of tace with hydroxamate inhibitor
3E8R · Adam 17: “Crystal structure of catalytic domain of tace with hydroxamate inhibitor”. X-ray diffraction, 3 ligands (615, INN, ZN), 4 pockets (best druggability 0.63). MolNFT v1 #62204 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3E8R
- Type
- protein
- Length
- 505 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
- 615, INN, ZN
- Pockets
- 4 · best druggability 0.63
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Adam 17 (EC 3.4.24.86) | protein | 251 | 35% helix, 18% strand | P78536 |
| B | Adam 17 (EC 3.4.24.86) | protein | 254 | 33% helix, 19% strand | P78536 |
Ligands and binding sites
- 615 · (1R,2S)-N~2~-hydroxy-1-{4-[(2-phenylquinolin-4-yl)methoxy]benzyl}cyclopropane-1,2-dicarboxamide · ligand · 2 copies · chains A, B
- INN · N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide · ligand · chains A
- ZN · Zinc ion · metal · 2 copies · chains A, B
- CIT · Citric acid · additive · chains 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 256 | 0.63 | 0.81 | 33 | ZN, 615 |
| 2 | 257 | 0.60 | 0.80 | 36 | ZN, 615, INN |
| 3 | 69 | 0.31 | 0.73 | 14 | empty |
| 4 | 63 | 0.31 | 0.74 | 15 | empty |
Modifications
Observed in the structure: 6 disulfide (disulfide).
Compared structures
- 3E8R · Crystal structure of catalytic domain of TACE with hydroxamate 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 0.96
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 3E8R · PDBe 3E8R · UniProt P78536
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