MolNFT v1 · #17742 · protein
Structural consequences of accommodation of four non-cognate amino- acid residues in the S1 pocket of bovine trypsin and chymotrypsin
1P2Q · Chymotrypsinogen a: “Structural consequences of accommodation of four non-cognate amino- acid residues in the S1 pocket of bovine…”. X-ray diffraction, 1 ligand (SO4), 5 pockets (best druggability 0.66). MolNFT v1 #17742 on…
- PDB
- 1P2Q
- Type
- protein
- Length
- 594 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Chymotrypsinogen a; Pancreatic trypsin inhibitor
- EC
- 3.4.21.1
- UniProt
- P00766, P00974
- Ligands
- SO4
- Pockets
- 5 · best druggability 0.66
Structure
x-ray diffraction · 2 distinct chains · 13% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Chymotrypsinogen a (EC 3.4.21.1) | protein | 239 | 11% helix, 35% strand | P00766 |
| B, D | Pancreatic trypsin inhibitor | protein | 58 | 21% helix, 28% strand | P00974 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 10 copies · chains A, B, C, D
- TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · 2 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 596 | 0.66 | 0.76 | 64 | TRS, SO4 |
| 2 | 187 | 0.55 | 0.80 | 30 | empty |
| 3 | 169 | 0.52 | 0.79 | 30 | empty |
| 4 | 103 | 0.39 | 0.75 | 18 | empty |
| 5 | 94 | 0.38 | 0.76 | 24 | empty |
Interfaces
5 interfaces between chains.
- C–D · 763 Ų buried · 13 hydrogen bonds · protein-protein
- A–B · 763 Ų buried · 13 hydrogen bonds · protein-protein
- B–D · 452 Ų buried · 8 hydrogen bonds · protein-protein
- A–D · 331 Ų buried · 4 hydrogen bonds · protein-protein
- B–C · 329 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 16 disulfide (disulfide).
Compared structures
- 1P2Q · Structural consequences of accommodation of four non-cognate amino-acid residues in the… · the same entry in another collection · chain D against D, 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
- P00974 · AlphaFold monomer V2.0 prediction for pancreatic trypsin inhibitor (P00974) · a predicted model of the same protein · chain B against A, TM-score 0.97
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 1P2Q · PDBe 1P2Q · UniProt P00766 · UniProt P00974
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