MolNFT v1 · #185855 · protein
Crystal structure of the P1 MONOFLUORETHYLGLYCINE(MFEGLY) bpti mutant- bovine chymotrypsin complex
7QIR · Chymotrypsin a chain a: “Crystal structure of the P1 MONOFLUORETHYLGLYCINE(MFEGLY) bpti mutant- bovine chymotrypsin complex”. X-ray diffraction, 1 ligand (SO4), 6 pockets (best druggability 0.57). MolNFT v1 #185855 on GenesisL1: 3D…
- PDB
- 7QIR
- Type
- protein
- Length
- 595 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
- 6 · best druggability 0.57
Structure
x-ray diffraction · 5 distinct chains · 13% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Chymotrypsin a chain a | protein | 11 | 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 | 26% helix, 38% strand | P00766 |
| D, H | Pancreatic trypsin inhibitor | protein | 58 | 21% helix, 28% strand | P00974 |
| E | Chymotrypsin a chain a | protein | 12 | 0% helix, 0% strand | P00766 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 17 copies · chains B, C, D, F, G, H
- GOL · Glycerol · additive · 28 copies · chains B, A, C, D, F, G, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 286 | 0.57 | 0.77 | 39 | SO4 |
| 2 | 276 | 0.56 | 0.77 | 27 | GOL, SO4 |
| 3 | 208 | 0.55 | 0.79 | 30 | GOL |
| 4 | 191 | 0.54 | 0.79 | 28 | GOL |
| 5 | 121 | 0.46 | 0.78 | 18 | empty |
Interfaces
15 interfaces between chains.
- B–C · 3029 Ų buried · 44 hydrogen bonds · protein-protein
- F–G · 2929 Ų buried · 45 hydrogen bonds · protein-protein
- A–B · 511 Ų buried · 2 hydrogen bonds · protein-protein
- E–F · 504 Ų buried · 3 hydrogen bonds · protein-protein
- B–D · 440 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 16 disulfide, 2 modified (disulfide, nonstandard).
Compared structures
- 7QIR · CRYSTAL STRUCTURE OF THE P1 monofluorethylglycine(MfeGly) 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 7QIR · PDBe 7QIR · UniProt P00766 · UniProt P00974
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