Structure of PDB 6bjq Chain A Binding Site BS01

Receptor Information
>6bjq Chain A (length=598) Species: 515620 ([Eubacterium] eligens ATCC 27750) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAMLYPVLTQSRLLSDLSGVWDFKLDNGKGFEEKWYEKPLKDADTMPVPA
SYNDLKEGTDFRDHYGWVFYQRNISVPEYVKSQRIVLRCAAVTHYAMIYL
NGKLICEHKGGFLPFEVELNDDLQDGDNLLTIAVNNVIDYTTLPVGGKAN
MMSMGAGASDKPQNNPNFDFFNYCGITRPVKIYTTPETYINDITVTADID
FTKEEPSAVLNYNVEIKKVELFDEEGTKLSETEGSEGTFEISNVRLWQPL
NAYLYKIKVTAGQDVYTLPYGVRSVRVDGTKFLINEKPFYFKGYGKHEDT
FPNGRGINLPMNTKDISIMKWQHANSFRTSHYPYSEEMMRLCDEEGIVVI
DETTAVGVNLQFGGGANFGGERIGTFDKEHGVQTQEHHKDVIRDLISRDK
NHACVVMWSIANEPDSAAEGAYDYFKPLYDLARELDPQKRPCTLVSVQGT
TADTDCSSQLSDVICLNRYYGWYFGGPDLEVSEIGLRKELSDWGKLGKPV
MFTEYGADTVSGLHDTTSVMYTEEYQVEYYEMNNKVFDEFDFVVGEQAWN
FADFATSQSLLRVQGNKKGLFTRDRKPKMVAHYFRNRWSTIPEFGYKT
Ligand information
Ligand IDBDP
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-QIUUJYRFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0[C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O
OpenEye OEToolkits 1.7.0C1(C(C(OC(C1O)O)C(=O)O)O)O
CACTVS 3.370O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O
ACDLabs 12.01O=C(O)C1OC(O)C(O)C(O)C1O
CACTVS 3.370O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
FormulaC6 H10 O7
Namebeta-D-glucopyranuronic acid;
beta-D-glucuronic acid;
D-glucuronic acid;
glucuronic acid
ChEMBLCHEMBL1159524
DrugBankDB03156
ZINCZINC000004097543
PDB chain6bjq Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6bjq Gut Microbial beta-Glucuronidase Inhibition via Catalytic Cycle Interception.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		D172 H343 E425 Y481 Y485 E516 W561 R574 N578 K580
Binding residue
(residue number reindexed from 1)		D169 H331 E413 Y469 Y473 E504 W549 R562 N566 K568
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: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:6bjq, PDBe:6bjq, PDBj:6bjq
PDBsum6bjq
PubMed30062115
UniProtC4Z6Z2

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