Structure of PDB 5ac4 Chain B Binding Site BS01

Receptor Information
>5ac4 Chain B (length=625) Species: 170187 (Streptococcus pneumoniae TIGR4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VRFTGLSLKQTQAIEVLKGHISLPDVEVAVTQSDQASISIEGEEGHYQLT
YRKPHQLYRALSLLVTVLAEADKVEIEEQAAYEDLAYMVDCSRNAVLNVA
SAKQMIEILALMGYSTFELYMEDTYQIEGQPYFGYFRGAYSAEELQEIEA
YAQQFDVTFVPCIQTLAHLSAFVKWGVKEVQELRDVEDILLIGEEKVYDL
IDGMFATLSKLKTRKVNIGMDQAHLVGLGRYLILNGVVDRSLLMCQHLER
VLDIADKYGFHCQMWSDMFFKLMSADGQYDRDVEIPEETRVYLDRLKDRV
TLVYWDYYQDSEEKYNRNFRNHHKISHDLAFAGGAWKWIGFTPHNHFSRL
VAIEANKACRANQIKEVIVTGWGDNGGETAQFSILPSLQIWAELSYRNDL
DGLSAHFKTNTGLTVEDFMQIDLANLLPDLPGNLSGINPNRYVFYQDILC
PILDQHMTPEQDKPHFAQAAETLANIKEKAGNYAYLFETQAQLNAILSSK
VDVGRRIRQAYQADDKESLQQIARQELPELRSQIEDFHALFSHQWLKENK
VFGLDTVDIRMGGLLQRIKRAESRIEVYLAGQLDRIDELEVEILPFTDFY
ADKDFAATTANQWHTIATASTIYTT
Ligand information
Ligand IDNGA
InChIInChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1
InChIKeyOVRNDRQMDRJTHS-JAJWTYFOSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O
CACTVS 3.352CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O
ACDLabs 10.04O=C(NC1C(O)C(O)C(OC1O)CO)C
OpenEye OEToolkits 1.7.0CC(=O)NC1C(C(C(OC1O)CO)O)O
OpenEye OEToolkits 1.7.0CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O
FormulaC8 H15 N O6
Name2-acetamido-2-deoxy-beta-D-galactopyranose;
N-acetyl-beta-D-galactosamine;
2-acetamido-2-deoxy-beta-D-galactose;
2-acetamido-2-deoxy-D-galactose;
2-acetamido-2-deoxy-galactose;
N-ACETYL-D-GALACTOSAMINE
ChEMBLCHEMBL39064
DrugBank
ZINCZINC000003861733
PDB chain5ac4 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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PDB5ac4 A Second beta-Hexosaminidase Encoded in the Streptococcus pneumoniae Genome Provides an Expanded Biochemical Ability to Degrade Host Glycans.
Resolution2.08 Å
Binding residue
(original residue number in PDB)		R94 D222 Q223 W266 W306 Y308 W339 W373 D375
Binding residue
(residue number reindexed from 1)		R93 D221 Q222 W265 W305 Y307 W338 W372 D374
Annotation score4
Enzymatic activity
Enzyme Commision number 3.2.1.52: beta-N-acetylhexosaminidase.
Gene Ontology
Molecular Function
GO:0004563 beta-N-acetylhexosaminidase activity
GO:0015929 hexosaminidase activity
GO:0016787 hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:5ac4, PDBe:5ac4, PDBj:5ac4
PDBsum5ac4
PubMed26491009
UniProtA0A0H2US73

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