PDB Entry (5l9y)
PDB ID: 5l9y Resolution: 1.88 Å Exp. Method: X-RAY DIFFRACTION
PMID: 28581485 DOI: 10.1038/nchembio.2395
Protein
Protein Name: Heparanase
Uniprot ID/ACC: Q9Y251 (HPSE_HUMAN) Organism: Homo sapiens (Human)
Gene Symbol: HPSE Gene ID: 10855
Protein Class: HYDROLASE
Ligand
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
-