Structure of PDB 6jz4 Chain A Binding Site BS01

Receptor Information
>6jz4 Chain A (length=576) 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
LIIDEVPAVGMALTVPELLKSHIADTEEMITRDKNHPSVIAWSLFNEPET
ITDYAYEYFKEVFAAAETYDFQSRPMTGAFEKNSKPELCKCYPLCDFICL
NRYYGWYISGGPEIEEAEELFRDEMDRWKAKELNVPFVFTEFGTDTMAGL
HKLPSIMWSEEYQKEYLEMNFRVFDSYEFVQGELAWNFADFQTTEGIMRV
DGNHKGVFTRDRQPKAAAVVFKDRWE
Ligand information
Ligand IDEVA
InChIInChI=1S/C6H9NO6/c8-2-1(6(12)13)7-5(11)4(10)3(2)9/h1-4,8-10H,(H,7,11)(H,12,13)/t1-,2+,3-,4+/m0/s1
InChIKeyYEWOHTVJCCDCCS-NTAGLIMJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C1(C(C(NC(=O)C1O)C(=O)O)O)O
OpenEye OEToolkits 1.7.0[C@@H]1([C@@H]([C@H](NC(=O)[C@@H]1O)C(=O)O)O)O
CACTVS 3.352O[CH]1[CH](O)[CH](NC(=O)[CH]1O)C(O)=O
ACDLabs 11.02O=C(O)C1NC(=O)C(O)C(O)C1O
CACTVS 3.352O[C@H]1[C@H](O)[C@H](NC(=O)[C@@H]1O)C(O)=O
FormulaC6 H9 N O6
Name(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxopiperidine-2-carboxylic acid
ChEMBLCHEMBL1232598
DrugBank
ZINC
PDB chain6jz4 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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PDB6jz4 Substituent Position of Iminocyclitols Determines the Potency and Selectivity for Gut Microbial Xenobiotic-Reactivating Enzymes.
Resolution1.712 Å
Binding residue
(original residue number in PDB)		D167 H335 N417 E418 Y474 Y478 E512 W557 N574 K576
Binding residue
(residue number reindexed from 1)		D166 H334 N396 E397 Y453 Y457 E491 W536 N553 K555
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6jz4, PDBe:6jz4, PDBj:6jz4
PDBsum6jz4
PubMed32105467
UniProtQ6W7J7

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