MolNFT v1 · #85843 · protein
Cationic trypsin in complex with the spinacia oleracea trypsin inhibitor III (soti-III)
4AOR: “Cationic trypsin in complex with the spinacia oleracea trypsin inhibitor III (soti-III)”. X-ray diffraction, 2 ligands (CA, CL), 4 pockets (best druggability 0.73). MolNFT v1 #85843 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4AOR
- Type
- protein
- Length
- 771 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cationic trypsin; Trypsin inhibitor 3
- EC
- 3.4.21.4
- UniProt
- P00760, P84781
- Ligands
- CA, CL
- Pockets
- 4 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 11% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Cationic trypsin (EC 3.4.21.4) | protein | 223 | 11% helix, 36% strand | P00760 |
| D, E, F | Trypsin inhibitor 3 | protein | 34 | 9% helix, 32% strand | P84781 |
Ligands and binding sites
- CA · Calcium ion · metal · 4 copies · chains A, B, C
- CL · Chloride ion · ion · 2 copies · chains A
- IMD · Imidazole · additive · 7 copies · chains A, D, C, B, E, F
- GOL · Glycerol · additive · 6 copies · chains A, B, E, C, F
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 765 | 0.73 | 0.78 | 84 | GOL, IMD |
| 2 | 81 | 0.36 | 0.76 | 22 | empty |
| 3 | 72 | 0.33 | 0.75 | 19 | empty |
| 4 | 53 | 0.32 | 0.77 | 15 | empty |
Interfaces
8 interfaces between chains.
- B–E · 906 Ų buried · 17 hydrogen bonds · protein-protein
- C–F · 892 Ų buried · 17 hydrogen bonds · protein-protein
- A–D · 824 Ų buried · 17 hydrogen bonds · protein-protein
- A–C · 441 Ų buried · 2 hydrogen bonds · protein-protein
- B–C · 186 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 27 disulfide (disulfide).
Compared structures
- 4AOR · Cationic trypsin in complex with the Spinacia oleracea trypsin inhibitor III (SOTI-III) · 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 C against A, TM-score 1.00
- 1TNL · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain C 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
- 1TNH · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain C 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
- Every structure of UniProt P84781
- Elsewhere: RCSB PDB 4AOR · PDBe 4AOR · UniProt P00760 · UniProt P84781
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