Structure of PDB 4cuc Chain A Binding Site BS01

Receptor Information
>4cuc Chain A (length=847) Species: 170187 (Streptococcus pneumoniae TIGR4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVTNEEVNQMIEDRKVDFNQNWYFKLNANSKEAIKPDADVSTWKKLDLPY
DWSIFNDFDHESPAQNEGGQLNGGEAWYRKTFKLDEKDLKKNVRLTFDGV
YMDSQVYVNGQLVGHYPNGYNQFSYDITKYLQKDGRENVIAVHAVNKQPS
SRWYSGSGIYRDVTLQVTDKVHVEKNGTTILTPKLEEQQHGKVETHVTSK
IVNTDDKDHELVAEYQIVERGGHAVTGLVRTASRTLKAHESTSLDAILEV
ERPKLWTVLNDKPALYELITRVYRDGQLVDAKKDLFGYRYYHWTPNEGFS
LNGERIKFHGVSLHHDHGALGAEENYKAEYRRLKQMKEMGVNSIRTTHNP
ASEQTLQIAAELGLLVQEEAFDTWYGGKKPYDYGRFFEKDATHPEARKGE
KWSDFDLRTMVERGKNNPAIFMWSIGNEIGEANGDAHSLATVKRLVKVIK
DVDKTRYVTMGADKFRFGNGSGGHEKIADELDAVGFNYSEDNYKALRAKH
PKWLIYGSQTSSATRTRGSYYRPERELKHSNGPERNYEQSDYGNDRVGWG
KTATASWTFDRDNAGYAGQFIWTGTDYIGEPTPWHNQNQTPVKSSYFGIV
DTAGIPKHDFYLYQSQWVSVKKKPMVHLLPHWNWENKELASKVADSEGKI
PVRAYSNASSVELFLNGKSLGLKTFNKKQTSDGRTYQEGANANELYLEWK
VAYQPGTLEAIARDESGKEIARDKITTAGKPAAVRLIKEDHAIAADGKDL
TYIYYEIVDSQGNVVPTANNLVRFQLHGQGQLVGVDNGEQASRERYKAQA
DGSWIRKAFNGKGVAIVKSTEQAGKFTLTAHSDLLKSNQVTVFTGKK
Ligand information
Ligand IDGAL
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1
InChIKeyWQZGKKKJIJFFOK-FPRJBGLDSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.7.2C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01OC1C(O)C(OC(O)C1O)CO
OpenEye OEToolkits 1.7.2C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
FormulaC6 H12 O6
Namebeta-D-galactopyranose;
beta-D-galactose;
D-galactose;
galactose
ChEMBLCHEMBL300520
DrugBank
ZINCZINC000002597049
PDB chain4cuc Chain B Residue 2 [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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PDB4cuc Unravelling the Multiple Functions of the Architecturally Intricate Streptococcus Pneumoniae Beta-Galactosidase, BgaA.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		E564 Q645 W708 E716 T718
Binding residue
(residue number reindexed from 1)		E428 Q509 W572 E580 T582
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R288 H450 H484 T509 Y511 E564 Y629 Q645 S730 F733
Catalytic site (residue number reindexed from 1) R152 H314 H348 T373 Y375 E428 Y493 Q509 S594 F597
Enzyme Commision number 3.2.1.23: beta-galactosidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4cuc, PDBe:4cuc, PDBj:4cuc
PDBsum4cuc
PubMed25210925
UniProtA0A0H2UP19

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