MolNFT v1 · #30572 · protein
Trypsin in complex with borate
2A31: “Trypsin in complex with borate”. X-ray diffraction, 6 ligands (PG3, MG, CA), 1 pocket (best druggability 0.37). MolNFT v1 #30572 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2A31
- Type
- protein
- Length
- 223 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Trypsin
- EC
- 3.4.21.4
- UniProt
- P00761
- Ligands
- PG3, MG, CA, NA, BO4, SO4
- Pockets
- 1 · best druggability 0.37
Structure
x-ray diffraction · 1 distinct chain · 10% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Trypsin (EC 3.4.21.4) | protein | 223 | 10% helix, 35% strand | P00761 |
Ligands and binding sites
- PG3 · Guanidine-3-propanol · ligand · chains A
- MG · Magnesium ion · metal · 3 copies · chains A
- CA · Calcium ion · metal · chains A
- NA · Sodium ion · metal · chains A
- BO4 · Borate ion · ion · 2 copies · chains A
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 55 | 0.37 | 0.79 | 19 | empty |
Modifications
Observed in the structure: 6 disulfide (disulfide).
Compared structures
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 P00761
- Elsewhere: RCSB PDB 2A31 · PDBe 2A31 · UniProt P00761
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