PDB Entry (5ncx) |
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PDB ID: 5ncx | Resolution: 1.7 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 28937220 | DOI: 10.1021/jacs.7b07352 | |
Protein |
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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 |
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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 |
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- |