MolNFT v1 · #109568 · protein

Development of N-(functionalized benzoyl)-homocycloleucyl- glycinonitriles as potent cathepsin K inhibitors.

4X6H: “Development of N-(functionalized benzoyl)-homocycloleucyl- glycinonitriles as potent cathepsin K inhibitors.”. X-ray diffraction, 3 ligands (3XT, I37, SO4). MolNFT v1 #109568 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 4X6H
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: 3XT, I37, SO4

Structure

x-ray diffraction · 1 distinct chain · 30% helix, 23% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Cathepsin K (EC 3.4.22.38)	protein	215	30% helix, 23% strand	P43235

Ligands and binding sites

3XT · 4-amino-3-fluoro-N-(1-{[(2Z)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide · ligand · chains A
I37 · 4-amino-N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}-3-fluorobenzamide · ligand · chains A
SO4 · Sulfate ion · ion · 6 copies · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Modifications

Observed in the structure: 3 disulfide, 1 covalent (disulfide, covalent ligand).

Compared structures

4X6H · 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 4X6H · PDBe 4X6H · UniProt P43235

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