MolNFT v1 · #47777 · protein
Crystal structure of a benzohydroxamic ACID/VANADATE complex bound to chymotrypsin a
2P8O · Chymotrypsin a chain a: “Crystal structure of a benzohydroxamic ACID/VANADATE complex bound to chymotrypsin a”. X-ray diffraction, 2 ligands (BVA, SO4), 1 pocket (best druggability 0.49). MolNFT v1 #47777 on GenesisL1: 3D structure…
- PDB
- 2P8O
- Type
- protein
- Length
- 236 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Chymotrypsin a chain a; Chymotrypsin a chain B; Chymotrypsin a chain C
- EC
- 3.4.21.1
- UniProt
- P00766
- Ligands
- BVA, SO4
- Pockets
- 1 · best druggability 0.49
Structure
x-ray diffraction · 3 distinct chains · 11% helix, 37% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Chymotrypsin a chain a | protein | 10 | 0% helix, 0% strand | P00766 |
| B | Chymotrypsin a chain B (EC 3.4.21.1) | protein | 131 | 2% helix, 40% strand | P00766 |
| C | Chymotrypsin a chain C (EC 3.4.21.1) | protein | 95 | 25% helix, 38% strand | P00766 |
Ligands and binding sites
- BVA · Trihydroxy[(n-hydroxybenzamidato)oxo]vanadate · ligand · chains B, C
- SO4 · Sulfate ion · ion · chains B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 74 | 0.49 | 0.84 | 25 | BVA |
Interfaces
3 interfaces between chains.
- B–C · 2915 Ų buried · 43 hydrogen bonds · protein-protein
- A–B · 455 Ų buried · 2 hydrogen bonds · protein-protein
- A–C · 181 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 5 disulfide (disulfide).
Compared structures
- 2P8O · Crystal Structure of a Benzohydroxamic Acid/Vanadate complex bound to chymotrypsin A · the same entry in another collection · chain A against A, TM-score 1.00
- P00766 · AlphaFold monomer V2.0 prediction for chymotrypsinogen a (P00766) · a predicted model of the same protein · chain C 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 P00766
- Elsewhere: RCSB PDB 2P8O · PDBe 2P8O · UniProt P00766
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.