Structure of PDB 4azi Chain A Binding Site BS01

Receptor Information
>4azi Chain A (length=410) Species: 170187 (Streptococcus pneumoniae TIGR4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMEKLAKNKVISIDAGRKYFTLNQLKRIVDKASELGYSDVHLLLGNDG
LRFLLDDMTITANGKTYASDDVKKAIIEGTKAYYDDPNGTALTQAEVTEL
IEYAKSKDIGLIPAINSPGHMDAMLVAMEKLGIKNPQAHFDKVSKTTMDL
KNEEAMNFVKALIGKYMDFFAGKTKIFNFGTDEYANDATSAQGWYYLKWY
QLYGKFAEYANTLAAMAKERGLQPMAFNDGFYYEDKDDVQFDKDVLISYW
SKGWWGYNLASPQYLASKGYKFLNTNGDWYYILGQKPEDGWYFLKKAIEN
TGKTPFNQLASTKYPEVDLPTVGSMLSIWADRPSAEYKEEEIFELMTAFA
DHNKDYFRANYNALREELAKIPYSKESLEALDAAKTALNYNLNRNKQAEL
DTLVANLKAA
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 chain4azi Chain A Residue 2038 [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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PDB4azi Inhibition of the Family 20 Glycoside Hydrolase Catalytic Modules in the Streptococcus Pneumoniae Exo-Beta-D-N-Acetylglucosaminidase, Strh.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		R641 D804 E805 F849 W872 Y902 I904 Y914 W951 D953
Binding residue
(residue number reindexed from 1)		R19 D182 E183 F227 W250 Y280 I282 Y292 W329 D331
Annotation score1
Binding affinityMOAD: Kd=35.56nM
PDBbind-CN: -logKd/Ki=7.45,Kd=35.56nM
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:4azi, PDBe:4azi, PDBj:4azi
PDBsum4azi
PubMed24132305
UniProtP49610|STRH_STRPN Beta-N-acetylhexosaminidase (Gene Name=strH)

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