Structure of PDB 5a6a Chain B Binding Site BS01

Receptor Information
>5a6a Chain B (length=597) Species: 170187 (Streptococcus pneumoniae TIGR4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VRFTGLSLKQTQAIEVLKGHISLPDVEVAVTQSDQASISIEGEEGHYQLT
YRKPHQLYRALSLLVTVLAEADVEIEEQAAYEDLAYMVDCSRNAVLNVAS
AKQMIEILALMGYSTFELYMEDTYQIEGQPYFGYFRGAYSAEELQEIEAY
AQQFDVTFVPCIQTLAHLSAFVKWGVKEVQELRDVEDILLIGEEKVYDLI
DGMFATLSKLKTRKVNIGMDEAHLVGLGRYLILNGVVDRSLLMCQHLERV
LDIADKYGFHCQMWSDMFTRVYLDRLKDRVTLVYWDYYQDSEEKYNRNFR
NHHKISHDLAFAGGAWKWIGFTPHNHFSRLVAIEANKACRANQIKEVIVT
GWGDNGGETAQFSILPSLQIWAELSYRNDLDGLSAHFKTNTGLTVEDFMQ
IDLANLLPDLNLSGINPNRYVFYQDILCPILDQHMTPEQDKPHFAQAAET
LANIKEKAGNYAYLFETQAQLNAILSSKVDVGRRIRQAYQADDKESLQQI
ARQELPELRSQIEDFHALFSHQWLKENKVFGLDTVDIRMGGLLQRIKRAE
SRIEVYLAGQLDRIDELEVEILPFTDFAATTANQWHTIATASTIYTT
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 chain5a6a Chain B Residue 1627 [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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PDB5a6a A Second beta-Hexosaminidase Encoded in the Streptococcus pneumoniae Genome Provides an Expanded Biochemical Ability to Degrade Host Glycans.
Resolution2.69 Å
Binding residue
(original residue number in PDB)		R94 W266 W306 Y308 W339 W373 D375
Binding residue
(residue number reindexed from 1)		R92 W264 W285 Y287 W318 W352 D354
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.22,Ki=60.6nM
Enzymatic activity
Enzyme Commision number 3.2.1.52: beta-N-acetylhexosaminidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004563 beta-N-acetylhexosaminidase activity
GO:0015929 hexosaminidase activity
GO:0016787 hydrolase activity
Biological Process
GO:0005975 carbohydrate metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:5a6a, PDBe:5a6a, PDBj:5a6a
PDBsum5a6a
PubMed26491009
UniProtA0A0H2US73

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