Structure of PDB 5ac5 Chain B Binding Site BS01

Receptor Information
>5ac5 Chain B (length=610) 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
IDGMFATLSKLKTRKVNIGMDEAHLVGLGRYLILNGVVDRSLLMCQHLER
VLDIADKYGFHCQMWSDMFFKPEETRVYLDRLKDRVTLVYWDYYQDSEEK
YNRNFRNHHKISHDLAFAGGAWKWIGFTPHNHFSRLVAIEANKACRANQI
KEVIVTGWGDNGGETAQFSILPSLQIWAELSYRNDLDGLSAHFKTNTGLT
VEDFMQIDLANLLPDLPGNLSGINPNRYVFYQDILCPILDQHMTPEQDKP
HFAQAAETLANIKEKAGNYAYLFETQAQLNAILSSKVDVGRRIRQAYQAD
DKESLQQIARQELPELRSQIEDFHALFSHQWLKENKVFGLDTVDIRMGGL
LQRIKRAESRIEVYLAGQLDRIDELEVEILPFTDFYAKDFAATTANQWHT
IATASTIYTT
Ligand information
Ligand IDNAG
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-FMDGEEDCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O
CACTVS 3.370CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O
CACTVS 3.370CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
ACDLabs 12.01O=C(NC1C(O)C(O)C(OC1O)CO)C
OpenEye OEToolkits 1.7.6CC(=O)NC1C(C(C(OC1O)CO)O)O
FormulaC8 H15 N O6
Name2-acetamido-2-deoxy-beta-D-glucopyranose;
N-acetyl-beta-D-glucosamine;
2-acetamido-2-deoxy-beta-D-glucose;
2-acetamido-2-deoxy-D-glucose;
2-acetamido-2-deoxy-glucose;
N-ACETYL-D-GLUCOSAMINE
ChEMBLCHEMBL447878
DrugBank
ZINCZINC000003983907
PDB chain5ac5 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5ac5 A Second beta-Hexosaminidase Encoded in the Streptococcus pneumoniae Genome Provides an Expanded Biochemical Ability to Degrade Host Glycans.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		R94 W266 W306 Y308 W339 W373 D375
Binding residue
(residue number reindexed from 1)		R93 W265 W291 Y293 W324 W358 D360
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5ac5, PDBe:5ac5, PDBj:5ac5
PDBsum5ac5
PubMed26491009
UniProtA0A0H2US73

[Back to BioLiP]