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Crystal structure of the P1 difluoroethylglycine (dfegly) bpti mutant- bovine chymotrypsin complex
Analyse Crystal structure of the P1 difluoroethylglycine (dfegly) bpti mutant- bovine… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7QIS
- Type
- protein
- Length
- 596 residues
- Chains
- 8
- 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; Pancreatic…
- UniProt
- P00766, P00974
- Ligands
- SO4
- Pockets
- 7 · best druggability 0.58
Structure
x-ray diffraction · 4 distinct chains · 13% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, E | Chymotrypsin a chain a | protein | 12 | 0% helix, 0% strand | P00766 |
| B, F | Chymotrypsin a chain B | protein | 131 | 2% helix, 38% strand | P00766 |
| C, G | Chymotrypsin a chain C | protein | 97 | 25% helix, 38% strand | P00766 |
| D, H | Pancreatic trypsin inhibitor | protein | 58 | 21% helix, 28% strand | P00974 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 15 copies · chains B, C, D, F, G, H
- GOL · Glycerol · additive · 29 copies · chains B, C, A, D, F, G, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 322 | 0.58 | 0.77 | 36 | GOL, SO4 |
| 2 | 306 | 0.57 | 0.76 | 36 | SO4 |
| 3 | 169 | 0.53 | 0.80 | 28 | empty |
| 4 | 159 | 0.50 | 0.79 | 31 | empty |
| 5 | 118 | 0.41 | 0.76 | 18 | empty |
Interfaces
15 interfaces between chains.
- B–C · 3030 Ų buried · 46 hydrogen bonds · protein-protein
- F–G · 2936 Ų buried · 44 hydrogen bonds · protein-protein
- A–B · 523 Ų buried · 3 hydrogen bonds · protein-protein
- E–F · 512 Ų buried · 4 hydrogen bonds · protein-protein
- B–D · 433 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 16 disulfide, 2 modified (disulfide, nonstandard).
Compared structures
- 7QIS · CRYSTAL STRUCTURE OF THE P1 difluoroethylglycine (DfeGly) BPTI MUTANT- BOVINE… · the same entry in another collection · chain H against H, 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
- Every structure of UniProt P00974
- Elsewhere: RCSB PDB 7QIS · PDBe 7QIS · UniProt P00766 · UniProt P00974
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