Structure of PDB 6jz3 Chain B Binding Site BS01

Receptor Information
>6jz3 Chain B (length=578) Species: 33038 (Mediterraneibacter gnavus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEYSELYPIQNEYRMMQSLDGMWKFQFDPEEIGKKSGWENGLPAPVSMPV
PSSFADFFTDHKERDYCGDFWYETEFYLPAEWRNKKIWLRFGSITHRGTV
YCNGMEITSHEGGFLPVLADISTVAKPGQVNQVVVKINNELNETSLPCGA
TKILNNGRKLAKPYFDFFNYSGLQRSVWVIALPEESVKDYSVDYELCGTD
ALVKYEVVTTGEHPVIVRLLDAEGELVAETEGKEGILQVANARLWEVRNA
YLYQIVILITDGNGVLDEYREKIGIRTVRIEGTKILLNDRPVYLKGFGKH
EDFPILGRGFHWGIVKRDFECLKWTNANCFRTSHYPYAEEWYQFADEEGF
LIIDEVPAVGMMRALTVPELLKSHIADTEEMITRDKNHPSVIAWSLFNEP
ETITDYAYEYFKEVFAAAETYDFQSRPMTGAFEKNSKPELCKCYPLCDFI
CLNRYYGWYISGGPEIEEAEELFRDEMDRWKAKELNVPFVFTEFGTDTMA
GLHKLPSIMWSEEYQKEYLEMNFRVFDSYEFVQGELAWNFADFQTTEGIM
RVDGNHKGVFTRDRQPKAAAVVFKDRWE
Ligand information
Ligand IDCN0
InChIInChI=1S/C6H11NO5/c8-2-1-7-3(6(11)12)5(10)4(2)9/h2-5,7-10H,1H2,(H,11,12)/t2-,3-,4+,5+/m0/s1
InChIKeyZHFMVVUVCALAMY-QMKXCQHVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1[C@@H]([C@H]([C@@H]([C@H](N1)C(=O)O)O)O)O
OpenEye OEToolkits 2.0.7C1C(C(C(C(N1)C(=O)O)O)O)O
CACTVS 3.385O[CH]1CN[CH]([CH](O)[CH]1O)C(O)=O
CACTVS 3.385O[C@H]1CN[C@@H]([C@@H](O)[C@@H]1O)C(O)=O
FormulaC6 H11 N O5
Name(2~{S},3~{R},4~{R},5~{S})-3,4,5-tris(oxidanyl)piperidine-2-carboxylic acid
ChEMBLCHEMBL442895
DrugBank
ZINCZINC000013523236
PDB chain6jz3 Chain B Residue 701 [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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PDB6jz3 Substituent Position of Iminocyclitols Determines the Potency and Selectivity for Gut Microbial Xenobiotic-Reactivating Enzymes.
Resolution1.502 Å
Binding residue
(original residue number in PDB)		D167 H335 N417 E418 Y478 E512 W557 R570 N574 K576
Binding residue
(residue number reindexed from 1)		D166 H334 N398 E399 Y459 E493 W538 R551 N555 K557
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:0004565 beta-galactosidase activity
GO:0004566 beta-glucuronidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0030246 carbohydrate binding
Biological Process
GO:0005975 carbohydrate metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:6jz3, PDBe:6jz3, PDBj:6jz3
PDBsum6jz3
PubMed32105467
UniProtQ6W7J7

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