MolNFT v1 · #109569 · protein
Development of N-(functionalized benzoyl)-homocycloleucyl- glycinonitriles as potent cathepsin K inhibitors.
4X6I: “Development of N-(functionalized benzoyl)-homocycloleucyl- glycinonitriles as potent cathepsin K inhibitors.”. X-ray diffraction, 2 ligands (3Y1, SO4), 1 pocket (best druggability 0.57). MolNFT v1 #109569 on GenesisL1: 3D structure…
- PDB
- 4X6I
- Type
- protein
- Length
- 215 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cathepsin K
- EC
- 3.4.22.38
- UniProt
- P43235
- Ligands
- 3Y1, SO4
- Pockets
- 1 · best druggability 0.57
Structure
x-ray diffraction · 1 distinct chain · 28% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cathepsin K (EC 3.4.22.38) | protein | 215 | 28% helix, 23% strand | P43235 |
Ligands and binding sites
- 3Y1 · 2-amino-4-bromo-N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}benzamide · ligand · chains A
- SO4 · Sulfate ion · ion · 5 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 52 | 0.57 | 0.91 | 21 | empty |
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
- 4X6I · Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent… · the same entry in another collection · chain A against A, TM-score 1.00
- P43235 · AlphaFold monomer V2.0 prediction for cathepsin K (P43235) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P43235
- Elsewhere: RCSB PDB 4X6I · PDBe 4X6I · UniProt P43235
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