Structure of PDB 6d7f Chain A Binding Site BS01

Receptor Information
>6d7f Chain A (length=579) Species: 820 (Bacteroides uniformis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APQIMNVSARQTTSLDGQWKTIVDPFENGYYDYRLKPYDGGYAQDKTYSD
KTKLQEYDFETDKLLFVPGDWNTQRPQLYYYEGTVWYRKHFEYSLQPGKR
LFLNFGAVNYEAIVWLNGKRLGRHIGGFTPFNFEITNLLKEGTNSLVVKV
DNKRLPEAVPTVNADWWNFGGITRPVTLIEMPATYIRDYYVQLAKDDKNM
IEGWVQLEGSDKEQKITLDIPELKVKKEVTTDANGYASFLIKSKPILWTP
ENPKLYAVNLASETDKVSDEIGFRTIRTEGIKILLNDKEIFCRGISIHEE
TPYYSGRAYSKDHAHTLLSWAKELGCNFVRLAHYPHNEEMVREAERMGFL
VWSEIPVYWTIHWENKDTYQNAEQQLCDMIARDKNRCNIIIWSIANETPH
SKTRLTFLSNLANKARSLDSVRLIGAAMEKEEVQPGVLTVNDPLGELLDI
ISFNEYVGWYDGDSEKCDRVNWTFDTQKPVFISELGGGALYGHHGSPKER
FTEEYQEDLYIRHVNMLKRIPGLAGTTPWILKDFRSPRRHVPEIQDDFNR
KGLVSDKGQKKKAFFVLQKWYKELTEAYK
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 chain6d7f 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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PDB6d7f Three structurally and functionally distinct beta-glucuronidases from the human gut microbeBacteroides uniformis.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		D189 H357 Y382 E421 Y480 Y484 E508 W553 R563 N573 K575
Binding residue
(residue number reindexed from 1)		D165 H333 Y358 E397 Y456 Y460 E484 W529 R539 N549 K551
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
Biological Process
GO:0005975 carbohydrate metabolic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6d7f, PDBe:6d7f, PDBj:6d7f
PDBsum6d7f
PubMed30301767
UniProtA0A174CQK8

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