Research workbench
Structure of cathepsin B1 from schistosoma mansoni in complex with K11777 inhibitor
Analyse Structure of cathepsin B1 from schistosoma mansoni in complex with K11777… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3S3R
- Type
- protein
- Length
- 756 residues
- Chains
- 3
- 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
- 0IW
- Pockets
- 7 · best druggability 0.76
Structure
x-ray diffraction · 3 distinct chains · 24% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cathepsin B-like peptidase (C01 family) (EC 3.4.22.1) | protein | 254 | 24% helix, 23% strand | Q8MNY2 |
| B | Cathepsin B-like peptidase (C01 family) (EC 3.4.22.1) | protein | 249 | 23% helix, 25% strand | Q8MNY2 |
| C | Cathepsin B-like peptidase (C01 family) (EC 3.4.22.1) | protein | 253 | 24% helix, 25% strand | Q8MNY2 |
Ligands and binding sites
- 0IW · Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-phenylalaninamide · ligand · 3 copies · chains A, C, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1084 | 0.76 | 0.78 | 111 | 0IW |
| 2 | 1100 | 0.75 | 0.78 | 98 | 0IW |
| 3 | 199 | 0.51 | 0.77 | 25 | 0IW |
| 4 | 64 | 0.43 | 0.82 | 20 | empty |
| 5 | 55 | 0.31 | 0.76 | 14 | empty |
Interfaces
2 interfaces between chains.
- A–C · 392 Ų buried · 4 hydrogen bonds · protein-protein
- A–B · 370 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 18 disulfide, 3 covalent (disulfide, covalent ligand).
Compared structures
- 3S3R · Structure of cathepsin B1 from Schistosoma mansoni in complex with K11777 inhibitor · the same entry in another collection · chain B against B, 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 3S3R · PDBe 3S3R · UniProt Q8MNY2
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.