Structure of PDB 6ncz Chain C Binding Site BS01

Receptor Information
>6ncz Chain C (length=589) Species: 1150298 (Fusicatenibacter saccharivorans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSDIHLEDYTEQYETGFATVDTMIFEGGRREELLNGGWHYAVDQYDTCLR
QKWYKERYRDEKGFTVPIDYSFDEWPVMQLPCSWNTIDPMYLLYEGSMVF
TRKFSYIAEREETVFLKVGAANYLCRVFLNGKYVGMHRGGSTPAFWNITE
YLKAENRIVLAVDGTRRPEQVPTENTDWFNYCGVYRDIALIRVPKCHIKT
FKIALVPDGTFGHVMAKVTLSEKITAKAELVIEELGVSRKIQLENGAGEV
VFDAKPELWTPEKPKLYDVKVTCGTDTVSDRVGFREIRVNGRDILLNGEP
VFLRGISCHEDSVENGKGLTREERIENIRIAKELGCNFMRLAHYPHNEEM
AKLADELGLLLWEEIPVYWAIRFEREKTYEDAQNQLRELINRDWNRASVI
IWSVGNENADTDERLKFMSVLAECAHREDETRMVSAACLVNAAKNKIEDR
LMEYLDIIGINEYCGWYTPDFAMLPALMENSQPDKPVIVTEFGADALPHH
HGTISDKGTEECQADVYEKQIATLRNIDYIKGMTPWILYDFRCPRRTSLI
QKYYNRKGLLSEDKKYRKPAFYVLQKFYEELKRKEQENL
Ligand information
Ligand IDFYJ
InChIInChI=1S/C12H14O6S/c13-7-8(14)10(11(16)17)18-12(9(7)15)19-6-4-2-1-3-5-6/h1-5,7-10,12-15H,(H,16,17)/t7-,8-,9+,10-,12-/m0/s1
InChIKeyXXJOOMMTHULGSD-LIJGXYGRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
OpenEye OEToolkits 2.0.6c1ccc(cc1)SC2C(C(C(C(O2)C(=O)O)O)O)O
ACDLabs 12.01C(C1OC(C(C(C1O)O)O)Sc2ccccc2)(=O)O
CACTVS 3.385O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)Sc2ccccc2
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)Sc2ccccc2
FormulaC12 H14 O6 S
Namephenyl 1-thio-beta-D-glucopyranosiduronic acid;
phenyl 1-thio-beta-D-glucosiduronic acid;
phenyl 1-thio-D-glucosiduronic acid;
phenyl 1-thio-glucosiduronic acid
ChEMBL
DrugBank
ZINCZINC000013523496
PDB chain6ncz Chain C Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ncz Selecting a Single Stereocenter: The Molecular Nuances That Differentiate beta-Hexuronidases in the Human Gut Microbiome.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		D177 H343 Y368 N406 E407 N461 Y463 Y467 E491 W536 R546 N555 K557
Binding residue
(residue number reindexed from 1)		D177 H343 Y368 N406 E407 N461 Y463 Y467 E491 W536 R546 N555 K557
Annotation score2
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:6ncz, PDBe:6ncz, PDBj:6ncz
PDBsum6ncz
PubMed30729778
UniProtA0A174EHD1

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