Structure of PDB 6ncx Chain B Binding Site BS01

Receptor Information
>6ncx Chain B (length=559) Species: 1432052 (Eisenbergiella tayi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIRTFETHKIRKTAELSSALWNFHTIGTQGEEAVIQAPVPGCWENYPDTV
SYRGQASYSREFEAKGNIRLEFKGVSHTASVLVDGKPVGSHYNAYTPFDV
VLKDIRPGIHQLEVIADNSFGPDSALHVPNDYQSYGGISRGVVLEELGEA
YLSWIHFTPFLRKDGWYGKAEICVRNLSSGRLDGSVEVEIGKNSFAVLPI
VLEGEEEKSFSTEELPCPWAECWSPESPVLYLITAVLRTADGAADDIIDR
VGFREIRTEGKDILLNGRKLRIKGFCRHEDHPQFGCALPFSAMQHDLMLI
KDLGANSIRTVHYPNDELFLDLCDEQGILVWEENHARGLSEENMRNPHFK
QQCGDCIREMITAHYNHPSIYIWGILNECASDTEYGRECYSEQYELIKSL
DPYRPRSSASCRFKTDICLGYPEVVSYNIYPKWYHDVPVEDYLDELYQWI
QNESEGTGKPFLITEIGAGAIYGYRTPAHVKWSEEYQVQALKEQLQAVFS
REGCSGVYIWQFCDVRVCDSWFGSRPRTMNNKGIVDEYRRPKLAYEVVKD
SYRSLGNYF
Ligand information
Ligand IDADA
InChIInChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1
InChIKeyAEMOLEFTQBMNLQ-BKBMJHBISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1(C(C(OC(C1O)O)C(=O)O)O)O
CACTVS 3.341O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O
CACTVS 3.341O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O
ACDLabs 10.04O=C(O)C1OC(O)C(O)C(O)C1O
OpenEye OEToolkits 1.5.0[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O)C(=O)O)O)O
FormulaC6 H10 O7
Namealpha-D-galactopyranuronic acid;
alpha-D-galacturonic acid;
D-galacturonic acid;
galacturonic acid;
ALPHA D-GALACTURONIC ACID
ChEMBL
DrugBankDB03511
ZINCZINC000004228259
PDB chain6ncx Chain B 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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PDB6ncx Selecting a Single Stereocenter: The Molecular Nuances That Differentiate beta-Hexuronidases in the Human Gut Microbiome.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		D131 H312 R337 N377 E378 Y430 Y434 E465 W510 R525 K532
Binding residue
(residue number reindexed from 1)		D131 H312 R337 N377 E378 Y430 Y434 E465 W510 R525 K532
Annotation score5
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
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6ncx, PDBe:6ncx, PDBj:6ncx
PDBsum6ncx
PubMed30729778
UniProtA0A1E3AEY6

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