Structure of PDB 5xxm Chain B Binding Site BS02

Receptor Information
>5xxm Chain B (length=744) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DMDRFIDALMKKMTVEEKIGQLNLPVTGEITTGQAKSSDIAAKIKRGEVG
GLFNLKGVEKIRDVQKQAVEQSRLGIPLLFGMDVIHGYETMFPIPLGLSC
TWDMTAIEESARIAAIEASADGISWTFSPMVDISRDPRWGRVSEGSGEDP
FLGAMIAEAMVLGYQGKDMQRNDEIMACVKHFALYGAGEGGRDYNTVDMS
RQRMFNEYMLPYEAAVEAGVGSVMASFNEVDGVPATANKWLMTDVLRGQW
GFNGFVVTDYTGISEMIDHGIGDLQTVSARAINAGVDMDMVSEGFVSTLK
KSIQEGKVSMETLNTACRRILEAKYKLGLFDNPYKYCDLKRPARDIFTKA
HRDAARRIAAESFVLLKNDNVTLRPGTPAEPLLPFNPKGNIAVIGPLADS
RTNMPGTWSVAAVLDRCPSLVEGLKEMTAGKANILYAKGSNLISDASYEE
RATMFGRSLNRDNRTDEQLLNEALTVANQSDIIIAALGESSEMSGESSSR
TDLNIPDVQQNLLKELLKTGKPVVLVLFTGRPLTLTWEQEHVPAILNVWF
GGSEAAYAIGDALFGYVNPGGKLTMSFPKNVGQIPLYYAHKNTGRPLAQG
KWFEKFRSNYLDVDNEPLYPFGYGLSYTTFSYGDIDLSRSTIDMTGELTA
AVMVTNTGTWPGSEVVQLYIRDLVGSTTRPVKELKGFQKIFLEPGQSEIV
RFKIAPEMLRYYNYDLQLVAEPGEFEVMIGTNSRDVKSARFTLK
Ligand information
Ligand IDLGC
InChIInChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1
InChIKeyPHOQVHQSTUBQQK-SQOUGZDYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O
CACTVS 3.341OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O
CACTVS 3.341OC[CH]1OC(=O)[CH](O)[CH](O)[CH]1O
ACDLabs 10.04O=C1OC(CO)C(O)C(O)C1O
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(=O)O1)O)O)O)O
FormulaC6 H10 O6
NameD-glucono-1,5-lactone;
(3S,4R,5R,6S)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-ONE;
GLUCONOLACTONE
ChEMBLCHEMBL1200829
DrugBankDB04564
ZINCZINC000002539702
PDB chain5xxm Chain B Residue 802 [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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PDB5xxm Function and structure relationships of a beta-1,2-glucooligosaccharide-degrading beta-glucosidase.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		T59 D110 R168 K207 H208 M251 F254 D286 Y287 E523
Binding residue
(residue number reindexed from 1)		T32 D83 R141 K180 H181 M224 F227 D259 Y260 E496
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.21: beta-glucosidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0008422 beta-glucosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0009251 glucan catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5xxm, PDBe:5xxm, PDBj:5xxm
PDBsum5xxm
PubMed29131329
UniProtQ8A1U1

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