Structure of PDB 5a6b Chain B Binding Site BS01

Receptor Information
>5a6b Chain B (length=617) Species: 170187 (Streptococcus pneumoniae TIGR4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMASMVRFTGLSLKQTQAIEVLKGHISLPDVEVAVTQSDQASISIEGEEG
HYQLTYRKPHQLYRALSLLVTVLAEADKVEIEEQAAYEDLAYMVDCSRNA
VLNVASAKQMIEILALMGYSTFELYMEDTYQIEGQPYFGYFRGAYSAEEL
QEIEAYAQQFDVTFVPCIQTLAHLSAFVKWGVKEVQELRDVEDILLIGEE
KVYDLIDGMFATLSKLKTRKVNIGMDEAHLVGLGRYLILNGVVDRSLLMC
QHLERVLDIADKYGFHCQMWSDMFFKLPEETRVYLDRLKDRVTLVYWDYY
QDSEEKYNRNFRNHHKISHDLAFAGGAWKWIGFTPHNHFSRLVAIEANKA
CRANQIKEVIVTGWGDNGGETAQFSILPSLQIWAELSYRNDLDGLSAHFK
TNTGLTVEDFMQIDLANLLPDLPGNLSGINPNRYVFYQDILCPILDQHMT
PEQDKPHFAQAAETLANIKEKAGNYAYLFETQAQLNAILSSKVDVGRRIR
QAYQADDKESLQQIARQELPELRSQIEDFHALFSHQWLKENKVFGLDTVD
IRMGGLLQRIKRAESRIEVYLAGQLDRIDELEVEILPFTDFYADKDFAAT
TANQWHTIATASTIYTT
Ligand information
Ligand IDOAN
InChIInChI=1S/C15H19N3O7/c1-8(20)16-11-13(22)12(21)10(7-19)24-14(11)18-25-15(23)17-9-5-3-2-4-6-9/h2-6,10-13,19,21-22H,7H2,1H3,(H,16,20)(H,17,23)/b18-14-/t10-,11-,12-,13-/m1/s1
InChIKeyPBLNJFVQMUMOJY-JXZOILRNSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(=O)N[C@@H]\1[C@@H](O)[C@H](O)[C@@H](CO)OC\1=N\OC(=O)Nc2ccccc2
OpenEye OEToolkits 1.7.2CC(=O)NC1C(C(C(OC1=NOC(=O)Nc2ccccc2)CO)O)O
OpenEye OEToolkits 1.7.2CC(=O)N[C@@H]\1[C@H]([C@@H]([C@H](O/C1=N\OC(=O)Nc2ccccc2)CO)O)O
CACTVS 3.370CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)OC1=NOC(=O)Nc2ccccc2
ACDLabs 12.01O=C(O\N=C1/OC(CO)C(O)C(O)C1NC(=O)C)Nc2ccccc2
FormulaC15 H19 N3 O7
NameO-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-PHENYLCARBAMATE;
PUGNAc
ChEMBLCHEMBL404482
DrugBank
ZINCZINC000038599450
PDB chain5a6b Chain B Residue 1627 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5a6b A Second beta-Hexosaminidase Encoded in the Streptococcus pneumoniae Genome Provides an Expanded Biochemical Ability to Degrade Host Glycans.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		R94 W266 W306 Y308 Y309 W339 W373 D375
Binding residue
(residue number reindexed from 1)		R98 W270 W297 Y299 Y300 W330 W364 D366
Annotation score1
Binding affinityMOAD: Ki=7.9nM
PDBbind-CN: -logKd/Ki=8.10,Ki=7.9nM
Enzymatic activity
Enzyme Commision number ?
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:5a6b, PDBe:5a6b, PDBj:5a6b
PDBsum5a6b
PubMed26491009
UniProtA0A0H2US73

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