Structure of PDB 3ozp Chain A Binding Site BS01

Receptor Information
>3ozp Chain A (length=572) Species: 93504 (Ostrinia furnacalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDVVWRWSCDNGKCVKLKNDPRSSEPALSLEACKMFCNEYGLLWPRPTGE
ADLGNFLSKINLNSIEVKILKKGATDDLMEAAAKRFKEQVSLAIPRGSTP
KLTGKAVDVYLVNENPNEKAFSLEMDESYGLRVSPSGADRVNATITANSF
FGMRHGLETLSQLFVFDDIRDHLLMVRDVNISDKPVYPYRGILLDTARNY
YSIESIKRTIEAMAAVKLNTFHWHITDSQSFPFVTTKRPNLYKFGALSPQ
KVYTKAAIREVVRFGLERGVRVLPEFDAPAHVGEGWQDTDLTVCFKAEPW
KSYCVEPPCGQLNPTKDELYQYLEDIYSDMAEVFDTTDIFHMGGDEVSEA
CWNSSDSIQNFMMQNRWDLDKESFLKLWNYFQQKAQDKAYKAFGKKLPLI
LWTSTLTNYKHIDDYLNKDDYIIQVWTTGVDPQIKGLLEKGYRLIMSNYD
ALYFDCGYGAWVGAGNNWCSPYIGWQKVYDNSPAVIALEHRDQVLGGEAA
LWSEQSDTSTLDGRLWPRAAALAERLWAEPATSWQDAEYRMLHIRERLVR
MGIQAESLQPEWCYQNEGYCYS
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 chain3ozp Chain A Residue 1 [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]
PDB3ozp Active-pocket size differentiating insectile from bacterial chitinolytic beta-N-acetyl-D-hexosaminidases
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R220 D367 E368 W424 W448 Y475 D477 W490 W524 E526
Binding residue
(residue number reindexed from 1)		R198 D345 E346 W402 W426 Y453 D455 W468 W502 E504
Annotation score1
Binding affinityMOAD: Ki=0.24uM
PDBbind-CN: -logKd/Ki=6.62,Ki=0.24uM
Enzymatic activity
Catalytic site (original residue number in PDB) D367 E368
Catalytic site (residue number reindexed from 1) D345 E346
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:0016231 beta-N-acetylglucosaminidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0000272 polysaccharide catabolic process
GO:0005975 carbohydrate metabolic process
GO:0006032 chitin catabolic process
GO:0006517 protein deglycosylation
GO:0006689 ganglioside catabolic process
GO:0030203 glycosaminoglycan metabolic process
Cellular Component
GO:0005764 lysosome
GO:0005886 plasma membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3ozp, PDBe:3ozp, PDBj:3ozp
PDBsum3ozp
PubMed21692744
UniProtQ06GJ0|HEXC_OSTFU Chitooligosaccharidolytic beta-N-acetylglucosaminidase

[Back to BioLiP]