Structure of PDB 3nvd Chain B Binding Site BS01

Receptor Information
>3nvd Chain B (length=617) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASASKRAIDANQIVNRMSLDEKLGQMLMPDFRNWQKEGESSPQALTKMND
EVASLVKKYQFGGIILFAENVKTTKQTVQLTDDYQKASPKIPLMLSIDQE
GGIVTRLGEGTNFPGNMALGAARSRINAYQTGSIIGKELSALGINTDFSP
VVDINNNPDNPVIGVRSFSSNRELTSRLGLYTMKGLQRQDIASALKHFPG
HGDTDVDSHYGLPLVSHGQERLREVELYPFQKAIDAGADMVMTAHVQFPA
FDDTTYKSKLDGSDILVPATLSKKVMTGLLRQEMGFNGVIVTDALNMKAI
ADHFGQEEAVVMAVKAGVDIALMPASVTSLKEEQKFARVIQALKEAVKNG
DIPEQQINNSVERIISLKIKRGMYPARNSDSTKEKIAKAKKIVGSKQHLK
AEKKLAEKAVTVLKNEQHTLPFKPKKGSRILIVAPYEEQTASIEQTIHDL
IKRKKIKPVSLSKMNFASQVFKTEHEKQVKEADYIITGSYVVKNDPVVND
GVIDDTISDSSKWATVFPRAVMKAALQHNKPFVLMSLRNPYDAANFEEAK
ALIAVYGFKGYANGRYLQPNIPAGVMAIFGQAKPKGTLPVDIPSVTKPGN
TLYPLGYGLNIKTGRPL
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 chain3nvd Chain B Residue 646 [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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PDB3nvd Structural and kinetic analysis of Bacillus subtilis N-acetylglucosaminidase reveals a unique Asp-His dyad mechanism
Resolution1.836 Å
Binding residue
(original residue number in PDB)		I90 F92 D123 R191 K221 H222 H234 M267 D318 A319 N321 M322 L347 M348
Binding residue
(residue number reindexed from 1)		I65 F67 D98 R166 K196 H197 H209 M242 D293 A294 N296 M297 L322 M323
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D318 N524
Catalytic site (residue number reindexed from 1) D293 N499
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3nvd, PDBe:3nvd, PDBj:3nvd
PDBsum3nvd
PubMed20826810
UniProtP40406|NAGZ_BACSU Beta-hexosaminidase (Gene Name=nagZ)

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