MolNFT v1 · #8734 · protein
Complex of eeti-II with porcine trypsin
1H9H: “Complex of eeti-II with porcine trypsin”. X-ray diffraction, 1 ligand (CA), 1 pocket (best druggability 0.47). MolNFT v1 #8734 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1H9H
- Type
- protein
- Length
- 253 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Trypsin; Trypsin inhibitor II
- EC
- 3.4.21.4
- UniProt
- P00761, P12071
- Ligands
- CA
- Pockets
- 1 · best druggability 0.47
Structure
x-ray diffraction · 2 distinct chains · 9% helix, 37% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| E | Trypsin (EC 3.4.21.4) | protein | 223 | 9% helix, 38% strand | P00761 |
| I | Trypsin inhibitor II | protein | 30 | 10% helix, 27% strand | P12071 |
Ligands and binding sites
- CA · Calcium ion · metal · chains E
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 | 98 | 0.47 | 0.81 | 23 | empty |
Interfaces
1 interface between chains.
- E–I · 781 Ų buried · 19 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 disulfide (disulfide).
Compared structures
- 1H9H · Complex of eeti-II with porcine trypsin · the same entry in another collection · chain E against E, TM-score 1.00
- P00761 · AlphaFold monomer V2.0 prediction for trypsin (P00761) · a predicted model of the same protein · chain E against A, TM-score 1.00
- P12071 · AlphaFold monomer V2.0 prediction for trypsin inhibitor 2 (P12071) · a predicted model of the same protein · chain I against A, TM-score 0.86
- 2ETI · Use of restrained molecular dynamics in water to determine three- dimensional protein… · a predicted model of the same protein · chain I against A, TM-score 0.51
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
- Every structure of UniProt P12071
- Elsewhere: RCSB PDB 1H9H · PDBe 1H9H · UniProt P00761 · UniProt P12071
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