Structure of PDB 4ipn Chain B Binding Site BS01

Receptor Information
>4ipn Chain B (length=457) Species: 170187 (Streptococcus pneumoniae TIGR4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIFPDDFLWGGAVAANQVEGAYNEDGKGLSVQDVLPKGGLGEATENPTED
NLKLIGIDFYHKYKEDISLFSEMGFNVFRTSIAWSRIFPKGDEEEPNEAG
LKYYDELFDELHAHGIEPLVTLSHYETPLYLARKYHGWVDRRMIHFYEKF
ARTVLERYKDKVKYWLTFNEVNSVLELPFTSGGIDIPKENLSKQELYQAI
HHELVASSLVTKIAREINSEFKVGCMVLAMPAYPMTPNPKDVWATHEYEN
LNYLFSDVHVRGYYPNYAKRYFKENDINIEFAAEDAELLKNYTVDFLSFS
YYMSVTQSALPGLVNPYLESSEWGWQIDPIGLRIILNRYYDRYQIPLFIV
ENGLGAKDQLIKDELNNLTVQDDYRIQYMKEHLLQVAEALQDGVEIMGYT
SWGCIDCVSMSTAQLSKRYGLIYVDRNDDGSGTLNRYKKMSFTWYKEVIE
SNGESLF
Ligand information
Ligand IDSGC
InChIInChI=1S/C6H12O5S/c7-1-2-5(12)3(8)4(9)6(10)11-2/h2-10,12H,1H2/t2-,3-,4-,5-,6-/m1/s1
InChIKeyKGSURTOFVLAWDC-QZABAPFNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)S)O
CACTVS 3.341OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1S
ACDLabs 10.04OC1C(S)C(OC(O)C1O)CO
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)O)O)S)O
CACTVS 3.341OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1S
FormulaC6 H12 O5 S
Name4-thio-beta-D-glucopyranose;
4-DEOXY-4-THIO-BETA-D-GLUCOPYRANOSE;
4-thio-beta-D-glucose;
4-thio-D-glucose;
4-thio-glucose
ChEMBL
DrugBankDB03584
ZINC
PDB chain4ipn Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ipn Structural insights into the substrate specificity of a 6-phospho-&[beta]-glucosidase BglA-2 from Streptococcus pneumoniae TIGR4
Resolution2.411 Å
Binding residue
(original residue number in PDB)		Y126 E171 S174
Binding residue
(residue number reindexed from 1)		Y125 E170 S173
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) R80 H125 E171 S174 S301 Y303 E364
Catalytic site (residue number reindexed from 1) R79 H124 E170 S173 S300 Y302 E351
Enzyme Commision number 3.2.1.86: 6-phospho-beta-glucosidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0008422 beta-glucosidase activity
GO:0008706 6-phospho-beta-glucosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0016052 carbohydrate catabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ipn, PDBe:4ipn, PDBj:4ipn
PDBsum4ipn
PubMed23580646
UniProtA0A0H2UP35

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