PDB Entry (5l9y) |
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PDB ID: 5l9y | Resolution: 1.88 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 28581485 | DOI: 10.1038/nchembio.2395 | |
Protein |
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Protein Name: Heparanase | |
Uniprot ID/ACC: Q9Y251 (HPSE_HUMAN) | Organism: Homo sapiens (Human) |
Gene Symbol: HPSE | Gene ID: 10855 |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: JJB355 | ||
Canonical SMILES: O[C@H]1[C@@H]2[C@@H]([C@@H]([C@@H](O)[C@@H]1O)C(O)=O)[N@]2CCCCCCCCN=[N+]=[N-] | ||
Standard InChI: InChI=1S/C15H26N4O5/c16-18-17-7-5-3-1-2-4-6-8-19-10-9(15(23)24)12(20)14(22)13(21)11(10)19/h9-14,20-22H,1-8H2,(H,23,24)/t9-,10+,11-,12+,13-,14-,19?/m0/s1 | ||
HET Code: 6S6 | PubChem: - | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C15H26N4O5 | Mol. Weight: 342.1903 | logP: 0.4872 |
HBD: 4 | HBA: 6 | |
#Rotatable Bonds: 10 | TPSA: 149.76 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Aziridine Opening | GLU 343 | A | 18.0 | 8.14 | Aziridine |
Binding Affinity |
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