Structure of PDB 6jz6 Chain A Binding Site BS01

Receptor Information
>6jz6 Chain A (length=580) 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
LIIDEVPAVGMMFFEALTVPELLKSHIADTEEMITRDKNHPSVIAWSLFN
EPETITDYAYEYFKEVFAAAETYDFQSRPMTGAFEKNSKPELCKCYPLCD
FICLNRYYGWYISGGPEIEEAEELFRDEMDRWKAKELNVPFVFTEFGTDT
MAGLHKLPSIMWSEEYQKEYLEMNFRVFDSYEFVQGELAWNFADFQTTEG
IMRVDGNHKGVFTRDRQPKAAAVVFKDRWE
Ligand information
Ligand IDCKX
InChIInChI=1S/C9H17NO4/c1-2-3-5-7(9(13)14)8(12)6(11)4-10-5/h5-8,10-12H,2-4H2,1H3,(H,13,14)/t5-,6+,7-,8-/m0/s1
InChIKeyFBBVTGIVZAYALR-YWIQKCBGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCC1C(C(C(CN1)O)O)C(=O)O
CACTVS 3.385CCC[CH]1NC[CH](O)[CH](O)[CH]1C(O)=O
CACTVS 3.385CCC[C@@H]1NC[C@@H](O)[C@H](O)[C@H]1C(O)=O
OpenEye OEToolkits 2.0.7CCC[C@H]1[C@@H]([C@H]([C@@H](CN1)O)O)C(=O)O
FormulaC9 H17 N O4
Name(2~{S},3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)-2-propyl-piperidine-3-carboxylic acid
ChEMBLCHEMBL4451253
DrugBank
ZINC
PDB chain6jz6 Chain A 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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PDB6jz6 Substituent Position of Iminocyclitols Determines the Potency and Selectivity for Gut Microbial Xenobiotic-Reactivating Enzymes.
Resolution1.605 Å
Binding residue
(original residue number in PDB)		D167 H335 E418 Y474 Y478 E512 W557 N574 K576
Binding residue
(residue number reindexed from 1)		D166 H334 E401 Y457 Y461 E495 W540 N557 K559
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
View graph for
Biological Process
External links
PDB RCSB:6jz6, PDBe:6jz6, PDBj:6jz6
PDBsum6jz6
PubMed32105467
UniProtQ6W7J7

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