MolNFT v1 · #23750 · protein

Crystal structure of cruzain bound to an alpha-ketoester

1U9Q · Cruzipain: “Crystal structure of cruzain bound to an alpha-ketoester”. X-ray diffraction, 1 ligand (186), 1 pocket (best druggability 0.34). MolNFT v1 #23750 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1U9Q
Type: protein
Length: 215 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Cruzipain
EC: 3.4.22.51
UniProt: P25779
Ligands: 186
Pockets: 1 · best druggability 0.34

Structure

x-ray diffraction · 1 distinct chain · 27% helix, 23% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
X	Cruzipain (EC 3.4.22.51)	protein	215	27% helix, 23% strand	P25779

Ligands and binding sites

186 · [1-(1-methyl-4,5-dioxo-pent-2-enylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester · ligand · chains X

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

Pockets

1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	63	0.34	0.76	17	empty

Modifications

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

Compared structures

1U9Q · Crystal structure of cruzain bound to an alpha-ketoester · the same entry in another collection · chain X against X, TM-score 1.00
P25779 · AlphaFold monomer V2.0 prediction for cruzipain (P25779) · a predicted model of the same protein · chain X 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 P25779
Elsewhere: RCSB PDB 1U9Q · PDBe 1U9Q · UniProt P25779

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