MolNFT v1 · #145208 · protein
Structure of a tetrahedral transition state complex of alpha-*chymotrypsin at 1.8-*ångströms resolution
6CHA · Alpha-chymotrypsin a: “Structure of a tetrahedral transition state complex of alpha-*chymotrypsin at 1.8-*ångströms resolution”. X-ray diffraction, 1 ligand (PBA), 4 pockets (best druggability 0.87). MolNFT v1 #145208 on GenesisL1…
- PDB
- 6CHA
- Type
- protein
- Length
- 472 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alpha-chymotrypsin a
- EC
- 3.4.21.1
- UniProt
- P00766
- Ligands
- PBA
- Pockets
- 4 · best druggability 0.87
Structure
x-ray diffraction · 3 distinct chains · 10% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, E | Alpha-chymotrypsin a (EC 3.4.21.1) | protein | 8 | 0% helix, 0% strand | P00766 |
| B, F | Alpha-chymotrypsin a (EC 3.4.21.1) | protein | 131 | 2% helix, 37% strand | P00766 |
| C, G | Alpha-chymotrypsin a (EC 3.4.21.1) | protein | 97 | 22% helix, 37% strand | P00766 |
Ligands and binding sites
- PBA · Phenylethane boronic acid · ligand · 2 copies · chains B, C, F, G
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 | 460 | 0.87 | 0.94 | 77 | PBA |
| 2 | 158 | 0.46 | 0.76 | 29 | empty |
| 3 | 98 | 0.40 | 0.76 | 15 | empty |
| 4 | 90 | 0.37 | 0.76 | 22 | empty |
Interfaces
10 interfaces between chains.
- F–G · 3002 Ų buried · 47 hydrogen bonds · protein-protein
- B–C · 2976 Ų buried · 49 hydrogen bonds · protein-protein
- B–F · 437 Ų buried · 4 hydrogen bonds · protein-protein
- E–F · 367 Ų buried · 1 hydrogen bond · protein-protein
- A–B · 355 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 10 disulfide, 1 covalent (disulfide, covalent ligand).
Compared structures
- 6CHA · Structure of a tetrahedral transition state complex of alpha-*chymotrypsin at… · the same entry in another collection · chain G against G, 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 0.98
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 6CHA · PDBe 6CHA · UniProt P00766
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