MolNFT v1 · #64466 · protein
Crystal structure of tace with tryptophan sulfonamide derivative inhibitor
3G42 · Adam 17: “Crystal structure of tace with tryptophan sulfonamide derivative inhibitor”. X-ray diffraction, 2 ligands (792, ZN), 14 pockets (best druggability 0.75). MolNFT v1 #64466 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3G42
- Type
- protein
- Length
- 1,018 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Adam 17
- EC
- 3.4.24.86
- UniProt
- P78536
- Ligands
- 792, ZN
- Pockets
- 14 · best druggability 0.75
Structure
x-ray diffraction · 3 distinct chains · 34% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Adam 17 (EC 3.4.24.86) | protein | 254 | 34% helix, 17% strand | P78536 |
| C | Adam 17 (EC 3.4.24.86) | protein | 256 | 34% helix, 17% strand | P78536 |
| D | Adam 17 (EC 3.4.24.86) | protein | 254 | 35% helix, 17% strand | P78536 |
Ligands and binding sites
- 792 · N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan · ligand · 4 copies · chains A, B, C, D
- ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 401 | 0.75 | 0.85 | 50 | empty |
| 2 | 438 | 0.69 | 0.81 | 28 | empty |
| 3 | 127 | 0.51 | 0.81 | 26 | 792 |
| 4 | 114 | 0.51 | 0.81 | 22 | 792 |
| 5 | 144 | 0.50 | 0.79 | 28 | 792, ZN |
Interfaces
2 interfaces between chains.
- B–C · 827 Ų buried · 21 hydrogen bonds · protein-protein
- C–D · 580 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 disulfide (disulfide).
Compared structures
- 3G42 · Crystal Structure of TACE with Tryptophan Sulfonamide Derivative Inhibitor · the same entry in another collection · chain D against D, TM-score 1.00
- P78536 · AlphaFold monomer V2.0 prediction for disintegrin and metalloproteinase domain-containing… · a predicted model of the same protein · chain D against A, TM-score 0.99
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 3G42 · PDBe 3G42 · UniProt P78536
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