MolNFT v1 · #50145 · protein
Human mesotrypsin complexed with bovine pancreatic trypsin INHIBITOR(BPTI)
2R9P · Trypsin-3: “Human mesotrypsin complexed with bovine pancreatic trypsin INHIBITOR(BPTI)”. X-ray diffraction, 1 ligand (SO4), 11 pockets (best druggability 0.72). MolNFT v1 #50145 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 2R9P
- Type
- protein
- Length
- 1,128 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Trypsin-3; Pancreatic trypsin inhibitor
- EC
- 3.4.21.4
- UniProt
- P35030, P00974
- Ligands
- SO4
- Pockets
- 11 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 12% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Trypsin-3 (EC 3.4.21.4) | protein | 224 | 10% helix, 36% strand | P35030 |
| I, E, F, G | Pancreatic trypsin inhibitor | protein | 58 | 21% helix, 28% strand | P00974 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 20 copies · chains A, B, F, C, G, D, I, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 567 | 0.72 | 0.80 | 83 | empty |
| 2 | 403 | 0.65 | 0.79 | 41 | empty |
| 3 | 311 | 0.59 | 0.78 | 45 | empty |
| 4 | 313 | 0.55 | 0.75 | 30 | empty |
| 5 | 95 | 0.44 | 0.79 | 23 | empty |
Interfaces
9 interfaces between chains.
- A–E · 702 Ų buried · 10 hydrogen bonds · protein-protein
- B–F · 689 Ų buried · 13 hydrogen bonds · protein-protein
- C–G · 678 Ų buried · 12 hydrogen bonds · protein-protein
- D–I · 663 Ų buried · 11 hydrogen bonds · protein-protein
- A–B · 650 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 32 disulfide (disulfide).
Compared structures
- 2R9P · Human mesotrypsin complexed with bovine pancreatic trypsin inhibitor(BPTI) · the same entry in another collection · chain G against G, TM-score 1.00
- P35030 · AlphaFold monomer V2.0 prediction for trypsin-3 (P35030) · a predicted model of the same protein · chain A 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 I 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 P35030
- Every structure of UniProt P00974
- Elsewhere: RCSB PDB 2R9P · PDBe 2R9P · UniProt P35030 · UniProt P00974
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