MolNFT v1 · #78261 · protein
Structure of cathepsin B1 from schistosoma mansoni in complex with K11017 inhibitor
3S3Q · Cathepsin B-like peptidase (C01 family): “Structure of cathepsin B1 from schistosoma mansoni in complex with K11017 inhibitor”. X-ray diffraction, 1 ligand (C1P), 3 pockets (best druggability 0.54). MolNFT v1 #78261 on GenesisL1: 3D…
- PDB
- 3S3Q
- Type
- protein
- Length
- 254 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
- C1P
- Pockets
- 3 · best druggability 0.54
Structure
x-ray diffraction · 1 distinct chain · 25% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cathepsin B-like peptidase (C01 family) (EC 3.4.22.1) | protein | 254 | 25% helix, 23% strand | Q8MNY2 |
Ligands and binding sites
- C1P · N~2~-(morpholin-4-ylcarbonyl)-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-leucinamide · ligand · chains A
- ACT · Acetate ion · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 214 | 0.54 | 0.78 | 30 | C1P |
| 2 | 65 | 0.42 | 0.81 | 17 | empty |
| 3 | 62 | 0.31 | 0.75 | 15 | empty |
Modifications
Observed in the structure: 6 disulfide, 1 covalent (disulfide, covalent ligand).
Compared structures
- 3S3Q · Structure of cathepsin B1 from Schistosoma mansoni in complex with K11017 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 3S3Q · PDBe 3S3Q · UniProt Q8MNY2
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