MolNFT v1 · #18718 · protein
The staphostatin-staphopain complex: a forward binding inhibitor in complex with its target cysteine protease
1PXV: “The staphostatin-staphopain complex: a forward binding inhibitor in complex with its target cysteine protease”. X-ray diffraction, 2 ligands (GAI, SO4), 8 pockets (best druggability 0.83). MolNFT v1 #18718 on GenesisL1: 3D…
- PDB
- 1PXV
- Type
- protein
- Length
- 588 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cysteine protease; Cysteine protease inhibitor
- EC
- 3.4.22.-
- UniProt
- Q70UQ8, Q9EYW6
- Ligands
- GAI, SO4
- Pockets
- 8 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 20% helix, 39% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Cysteine protease (EC 3.4.22.-) | protein | 183 | 26% helix, 30% strand | Q70UQ8 |
| C, D | Cysteine protease inhibitor (EC 3.4.22.-) | protein | 111 | 10% helix, 55% strand | Q9EYW6 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1077 | 0.83 | 0.84 | 96 | SO4 |
| 2 | 171 | 0.53 | 0.79 | 29 | empty |
| 3 | 91 | 0.51 | 0.83 | 17 | SO4 |
| 4 | 162 | 0.50 | 0.78 | 21 | empty |
| 5 | 82 | 0.49 | 0.83 | 19 | SO4 |
Interfaces
5 interfaces between chains.
- A–C · 1204 Ų buried · 18 hydrogen bonds · protein-protein
- B–D · 1159 Ų buried · 14 hydrogen bonds · protein-protein
- A–B · 1150 Ų buried · 22 hydrogen bonds · protein-protein
- B–C · 151 Ų buried · 2 hydrogen bonds · protein-protein
- A–D · 142 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 1PXV · The staphostatin-staphopain complex: a forward binding inhibitor in complex with its… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9EYW6 · AlphaFold monomer V2.0 prediction for staphostatin B (Q9EYW6) · a predicted model of the same protein · chain C 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 Q70UQ8
- Every structure of UniProt Q9EYW6
- Elsewhere: RCSB PDB 1PXV · PDBe 1PXV · UniProt Q70UQ8 · UniProt Q9EYW6
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