Structure of PDB 2w92 Chain A Binding Site BS01

Receptor Information
>2w92 Chain A (length=635) Species: 170187 (Streptococcus pneumoniae TIGR4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLKPKEIKFNSWEELLKWEPGAREDDAINRGSVVLASRRTGHLVNEKASK
EAKVQALSNTNSKAKDHASVGGEEFKAYAFDYWQYLDSMVFWEGLVPTPD
VIDAGHRNGVPVYGTLFFNWSNSIADQERFAEALKQDADGSFPIARKLVD
MAKYYGYDGYFINQETTGDLVKPLGEKMRQFMLYSKEYAAKVNHPIKYSW
YDAMTYNYGRYHQDGLGEYNYQFMQPEGDKVPADNFFANFNWDKAKNDYT
IATANWIGRNPYDVFAGLELQQGGSYKTKVKWNDILDENGKLRLSLGLFA
PDTITSLGKTGEDYHKNEDIFFTGYQGDPTGQKPGDKDWYGIANLVADRT
PAVGNTFTTSFNTGHGKKWFVDGKVSKDSEWNYRSVSGVLPTWRWWQTST
GEKLRAEYDFTDAYNGGNSLKFSGDVAGKTDQDVRLYSTKLEVTEKTKLR
VAHKGGKGSKVYMAFSTTPDYKFDDADAWKELTLSDNWTNEEFDLSSLAG
KTIYAVKLFFEHEGAVKDYQFNLGQLTISDNHQEPQSPTSFSVVKQSLKN
AQEAEAVVQFKGNKDADFYEVYEKDGDSWKLLTGSSSTTIYLPKVSRSAS
AQGTTQELKVVAVGKNGVRSEAATTTFDWGMTVKD
Ligand information
Ligand IDNGT
InChIInChI=1S/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5-,6-,7-,8-/m1/s1
InChIKeyDRHXTSWSUAJOJZ-FMDGEEDCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=NC2C(C(C(OC2S1)CO)O)O
ACDLabs 10.04N1=C(SC2OC(C(O)C(O)C12)CO)C
OpenEye OEToolkits 1.5.0CC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O
CACTVS 3.341CC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1
CACTVS 3.341CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
FormulaC8 H13 N O4 S
Name3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL
ChEMBLCHEMBL257158
DrugBankDB03747
ZINCZINC000016051892
PDB chain2w92 Chain A Residue 1809 [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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PDB2w92 Streptococcus Pneumoniae Endohexosaminidase D, Structural and Mechanistic Insight Into Substrate-Assisted Catalysis in Family 85 Glycoside Hydrolases.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		W264 F333 N335 Y373 F412 E441 F471
Binding residue
(residue number reindexed from 1)		W92 F161 N163 Y201 F240 E269 F299
Annotation score1
Binding affinityMOAD: Kd=28uM
PDBbind-CN: -logKd/Ki=4.55,Kd=28uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0033925 mannosyl-glycoprotein endo-beta-N-acetylglucosaminidase activity
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:2w92, PDBe:2w92, PDBj:2w92
PDBsum2w92
PubMed19181667
UniProtQ93HW0

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