Structure of PDB 8ohr Chain BBB Binding Site BS01

Receptor Information
>8ohr Chain BBB (length=74) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QDVVDLDFFTQEPLHLVSPSFLSVTIDANLATDPRFLILLGSPKLRTLAR
GLSPAYLRFGGTKTDFLIFDPKKE
Ligand information
Ligand IDVP5
InChIInChI=1S/C6H11NO5/c8-4-3(5(9)10)1-7-2-6(4,11)12/h3-4,7-8,11-12H,1-2H2,(H,9,10)/t3-,4+/m0/s1
InChIKeyVJJFPBNJYGLWRR-IUYQGCFVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1C(C(C(CN1)(O)O)O)C(=O)O
OpenEye OEToolkits 2.0.7C1[C@@H]([C@H](C(CN1)(O)O)O)C(=O)O
CACTVS 3.385O[CH]1[CH](CNCC1(O)O)C(O)=O
CACTVS 3.385O[C@@H]1[C@H](CNCC1(O)O)C(O)=O
FormulaC6 H11 N O5
Name(3~{S},4~{R})-4,5,5-tris(oxidanyl)piperidine-3-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain8ohr Chain AAA Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8ohr Molecular Basis for Inhibition of Heparanases and beta-Glucuronidases by Siastatin B.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D27 G61 T62
Binding residue
(residue number reindexed from 1)		D27 G61 T62
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.166: heparanase.
External links
PDB RCSB:8ohr, PDBe:8ohr, PDBj:8ohr
PDBsum8ohr
PubMed38118176
UniProtQ9Y251|HPSE_HUMAN Heparanase (Gene Name=HPSE)

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