Structure of PDB 8ohx Chain BBB Binding Site BS01

Receptor Information
>8ohx Chain BBB (length=593) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMLRPVETPTREIKKLDGLWAFSLDRENCGIDQRWWESALQESRAIAVP
GSFNDQFADADIRNYAGNVWYQREVFIPKGWAGQRIVLRFDAVTHYGKVW
VNNQEVMEHQGGYTPFEADVTPYVIAGKSVRITVCVNNELNWQTIPPGMV
ITDENGKKKQSYFHDFFNYAGIHRSVMLYTTPNTWVDDITVVTHVAQDCN
HASVDWQVVANGDVSVELRDADQQVVATGQSGTLQVVNPHLWQPGEGYLY
ELCVTAKSQTECDIYPLRVGIRSVAVKGEQFLINHKPFYFTGFGRHEDAD
LRGKGFDNVLMVHDHALMDWIGANSYRTSHYPYAEEMLDWADEHGIVVID
ETAAVGFNLSLGNKPKELYSEEAVNGETQQAHLQAIKELIARDKNHPSVV
MWSIANEPDTRPQGAREYFAPLAEATRKLDPTRPITCVNVMFCDAHTDTI
SDLFDVLCLNRYYGWYVQSGDLETAEKVLEKELLAWQEKLHQPIIITEYG
VDTLAGLHSMYTDMWSEEYQCAWLDMYHRVFDRVSAVVGEQVWNFADFAT
SQGILRVGGNKKGIFTRDRKPKSAAFLLQKRWTGMNFGEKPQQ
Ligand information
Ligand IDVON
InChIInChI=1S/C6H11NO5/c8-3-2(6(11)12)1-7-5(10)4(3)9/h2-5,7-10H,1H2,(H,11,12)/t2-,3-,4-,5+/m0/s1
InChIKeyZIPHSWANMLXHEB-NEEWWZBLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1[C@@H]([C@@H]([C@@H]([C@H](N1)O)O)O)C(=O)O
CACTVS 3.385O[C@H]1NC[C@@H]([C@H](O)[C@@H]1O)C(O)=O
OpenEye OEToolkits 2.0.7C1C(C(C(C(N1)O)O)O)C(=O)O
CACTVS 3.385O[CH]1NC[CH]([CH](O)[CH]1O)C(O)=O
FormulaC6 H11 N O5
Name(3~{S},4~{S},5~{S},6~{R})-4,5,6-tris(oxidanyl)piperidine-3-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain8ohx Chain BBB 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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PDB8ohx Molecular Basis for Inhibition of Heparanases and beta-Glucuronidases by Siastatin B.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		D163 H330 E413 Y468 Y472 E504 W549 K568
Binding residue
(residue number reindexed from 1)		D165 H330 E407 Y462 Y466 E498 W543 K562
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.31: beta-glucuronidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004566 beta-glucuronidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0030246 carbohydrate binding
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8ohx, PDBe:8ohx, PDBj:8ohx
PDBsum8ohx
PubMed38118176
UniProtU4Q148

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