Structure of PDB 4az6 Chain A Binding Site BS01

Receptor Information
>4az6 Chain A (length=435) Species: 170187 (Streptococcus pneumoniae TIGR4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHNEKLAKKKIVSIDAGRKYFSPEQLKEIIDKAKHYGYTDLHLLVGNDGL
RFMLDDMSITANGKTYASDDVKRAIEKGTNDYYNDPNGNHLTESQMTDLI
NYAKDKGIGLIPTVNSPGHMDAILNAMKELGIQNPNFSYFGKKSARTVDL
DNEQAVAFTKALIDKYAAYFAKKTEIFNIGLDEYANDATDAKGWSVLQAD
KYYPNEGYPVKGYEKFIAYANDLARIVKSHGLKPMAFNDGIYYNSDTSFG
SFDKDIIVSMWTGGWGGYDVASSKLLAEKGHQILNTNDAWYYVLGRNADG
QGWYNLDQGLNGIKNTPITSVPKTEGADIPIIGGMVAAWADTPSARYSPS
RLFKLMRHFANANAEYFAADYESAEQALNEVPKDLNRYTAESVTAVKEAE
KAIRSLDSNLSRAQQDTIDQAIAKLQETVNNLTLT
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 chain4az6 Chain A Residue 1614 [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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PDB4az6 Inhibition of the Family 20 Glycoside Hydrolase Catalytic Modules in the Streptococcus Pneumoniae Exo-Beta-D-N-Acetylglucosaminidase, Strh.
Resolution1.36 Å
Binding residue
(original residue number in PDB)		R196 D360 E361 F415 W439 W443 Y469 W481 Y482 W517 D519
Binding residue
(residue number reindexed from 1)		R18 D182 E183 F237 W261 W265 Y291 W303 Y304 W339 D341
Annotation score1
Binding affinityMOAD: Ki=0.8nM
PDBbind-CN: -logKd/Ki=9.10,Ki=0.8nM
Enzymatic activity
Enzyme Commision number 3.2.1.52: beta-N-acetylhexosaminidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
Biological Process
GO:0005975 carbohydrate metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4az6, PDBe:4az6, PDBj:4az6
PDBsum4az6
PubMed24132305
UniProtP49610|STRH_STRPN Beta-N-acetylhexosaminidase (Gene Name=strH)

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