MolNFT v1 · #76687 · protein
Structure of cathepsin B1 from schistosoma mansoni in complex with CA074 inhibitor
3QSD · Cathepsin B-like peptidase (C01 family): “Structure of cathepsin B1 from schistosoma mansoni in complex with CA074 inhibitor”. X-ray diffraction, 1 ligand (074), 2 pockets (best druggability 0.49). MolNFT v1 #76687 on GenesisL1: 3D…
- PDB
- 3QSD
- Type
- protein
- Length
- 253 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cathepsin B-like peptidase (C01 family)
- EC
- 3.4.22.1
- UniProt
- Q8MNY2
- Ligands
- 074
- Pockets
- 2 · best druggability 0.49
Structure
x-ray diffraction · 1 distinct chain · 26% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cathepsin B-like peptidase (C01 family) (EC 3.4.22.1) | protein | 253 | 26% helix, 24% strand | Q8MNY2 |
Ligands and binding sites
- 074 · [propylamino-3-hydroxy-butan-1,4-dionyl]-isoleucyl-proline · ligand · chains A
- ACT · Acetate ion · additive · 2 copies · chains A
- PEG · Di(hydroxyethyl)ether · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 165 | 0.49 | 0.77 | 24 | 074 |
| 2 | 50 | 0.40 | 0.82 | 18 | ACT |
Modifications
Observed in the structure: 6 disulfide, 1 covalent (disulfide, covalent ligand).
Compared structures
- 3QSD · Structure of cathepsin B1 from Schistosoma mansoni in complex with CA074 inhibitor · the same entry in another collection · chain A 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 Q8MNY2
- Elsewhere: RCSB PDB 3QSD · PDBe 3QSD · UniProt Q8MNY2
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