MolNFT v1 · #37244 · protein
Crystal structure of tace in complex with IK682
2FV5 · Adam 17: “Crystal structure of tace in complex with IK682”. X-ray diffraction, 2 ligands (541, ZN), 5 pockets (best druggability 0.64). MolNFT v1 #37244 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2FV5
- 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
- 541, ZN
- Pockets
- 5 · best druggability 0.64
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Adam 17 (EC 3.4.24.86) | protein | 261 | 32% helix, 17% strand | P78536 |
| B | Adam 17 (EC 3.4.24.86) | protein | 256 | 33% helix, 18% strand | P78536 |
Ligands and binding sites
- 541 · (2R)-N-hydroxy-2-[(3S)-3-methyl-3-{4-[(2-methylquinolin-4-yl)methoxy]phenyl}-2-oxopyrrolidin-1-yl]propanamide · 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
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 350 | 0.64 | 0.79 | 53 | ZN, 541 |
| 2 | 239 | 0.62 | 0.81 | 31 | 541 |
| 3 | 144 | 0.41 | 0.74 | 20 | empty |
| 4 | 69 | 0.32 | 0.76 | 21 | empty |
| 5 | 72 | 0.32 | 0.74 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 56 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 6 disulfide (disulfide).
Compared structures
- 2FV5 · Crystal structure of TACE in complex with IK682 · 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 0.95
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 2FV5 · PDBe 2FV5 · UniProt P78536
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