MolNFT v1 · #189631 · protein
Crystal structure of trypsin in complex with lima bean trypsin inhibitor at 2.25A resolution.
7VO7 · Cationic trypsin: “Crystal structure of trypsin in complex with lima bean trypsin inhibitor at 2.25A resolution.”. X-ray diffraction, 3 ligands (CA, NA, CL), 4 pockets (best druggability 0.67). MolNFT v1 #189631 on GenesisL1: 3D…
- PDB
- 7VO7
- Type
- protein
- Length
- 502 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cationic trypsin; Bowman-birk type proteinase inhibitor
- EC
- 3.4.21.4
- UniProt
- P00760
- Ligands
- CA, NA, CL
- Pockets
- 4 · best druggability 0.67
Structure
x-ray diffraction · 2 distinct chains · 8% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Cationic trypsin (EC 3.4.21.4) | protein | 223 | 10% helix, 36% strand | P00760 |
| C | Bowman-birk type proteinase inhibitor | protein | 56 | 0% helix, 32% strand | — |
Ligands and binding sites
- CA · Calcium ion · metal · 2 copies · chains A, B
- NA · Sodium ion · metal · chains B
- CL · Chloride ion · ion · 2 copies · chains B, C
- GOL · Glycerol · additive · 6 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 210 | 0.67 | 0.85 | 42 | empty |
| 2 | 54 | 0.65 | 0.95 | 22 | empty |
| 3 | 156 | 0.44 | 0.75 | 27 | CL |
| 4 | 94 | 0.37 | 0.76 | 20 | empty |
Interfaces
3 interfaces between chains.
- B–C · 737 Ų buried · 14 hydrogen bonds · protein-protein
- A–C · 697 Ų buried · 12 hydrogen bonds · protein-protein
- A–B · 191 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 19 disulfide (disulfide).
Compared structures
- 7VO7 · Crystal structure of trypsin in complex with Lima bean trypsin inhibitor at 2.25A… · the same entry in another collection · chain C against C, TM-score 1.00
- 1TNG · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain B against A, TM-score 1.00
- 1TNJ · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain B against A, TM-score 1.00
- 1TNL · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain B against A, TM-score 1.00
- 1TNK · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain B against A, TM-score 1.00
- 1TNI · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain B against A, TM-score 1.00
- 1TNH · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain B against A, TM-score 1.00
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 P00760
- Elsewhere: RCSB PDB 7VO7 · PDBe 7VO7 · UniProt P00760
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