PDB Entry (5ncx)
PDB ID: 5ncx Resolution: 1.7 Å Exp. Method: X-RAY DIFFRACTION
PMID: 28937220 DOI: 10.1021/jacs.7b07352
Protein
Protein Name: Glucosylceramidase
Uniprot ID/ACC: F6BL85 (F6BL85_THEXL) Organism: Thermoanaerobacterium xylanolyticum (strain ATCC 49914 / DSM 7097 / LX-11)
Gene Symbol: Thexy_2211 Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   CF021
Canonical SMILES:   OC[C@@H]([C@@H]([C@H]12)N2)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI:   InChI=1S/C7H13NO4/c9-1-2-3-4(8-3)6(11)7(12)5(2)10/h2-12H,1H2/t2-,3-,4+,5+,6-,7-/m0/s1
HET Code:   K35 PubChem:   -
DrugBank:   - ChEMBL:   -
Molecular Formula:   C7H13NO4 Mol. Weight:   175.08446 logP:   -2.9684
HBD:   5 HBA:   5
#Rotatable Bonds:   1 TPSA:   102.86
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Aziridine Opening GLU 441 A 17.09 9.03 Aziridine
Binding Affinity
-