Structure of PDB 2epn Chain B Binding Site BS01

Receptor Information
>2epn Chain B (length=623) Species: 1302 (Streptococcus gordonii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATFLGLSSKQEKALVRLDKYLNLGEIAVSLVATSIKVEGRQGYYQVSYKQ
PHQLYRALALLSAALRSGQDEVQIEEEAAYEDLAYMADCSRNAVLNLSSA
KKMIEVLALMGYSTFELYMEDTYEIENQPYFGYFRGRYTVAELQEIEDYA
ADFDMSFVPCIQTLAHLSAFVKWGIKEVQELRDVEDILLIGEEKVYDLIE
GMFQTMAHLHTRKINIGMDEAHLVGLGRYLIKHGFQNRSLLMCQHLERVL
DIADKYGFNCQMWSDMFFKLMSADGQYDRDVEIPEETRVYLDRLKERVTL
VYWDYYQDSEEKYNRNFQNHHKISQDIAFAGGAWKWIGFTPHNHFSRLVA
IEANKACRKNQVKEVIVTGWGDNGGETSQFSVLPALQIWAELAYRNDLKK
VSEHFLVSTGLDFDDFMKIDLANLLPDLPDNLSGINPNRYVLYQDVLCPL
LEQHIRPEKDKQHFASSAQQLGEISKRAGEYAYIFETQAQLNALLALKIS
ITSGIQKAYRNGDKEHLSALAEKDFPQLYQMVEDFSDQFSRQWQQENKIF
GLDTIDIRFGGLLKRIKRAQERLEQFISGQIDCVEELEQEILPFNDFYKD
QGLTATTANQWHLIATASTIYTT
Ligand information
Ligand IDNGT
InChIInChI=1S/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5-,6-,7-,8-/m1/s1
InChIKeyDRHXTSWSUAJOJZ-FMDGEEDCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=NC2C(C(C(OC2S1)CO)O)O
ACDLabs 10.04N1=C(SC2OC(C(O)C(O)C12)CO)C
OpenEye OEToolkits 1.5.0CC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O
CACTVS 3.341CC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1
CACTVS 3.341CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
FormulaC8 H13 N O4 S
Name3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL
ChEMBLCHEMBL257158
DrugBankDB03747
ZINCZINC000016051892
PDB chain2epn Chain B Residue 2650 [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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PDB2epn Structure of N-acetyl-beta-D-glucosaminidase (GcnA) from the Endocarditis Pathogen Streptococcus gordonii and its Complex with the Mechanism-based Inhibitor NAG-thiazoline
Resolution1.61 Å
Binding residue
(original residue number in PDB)		R95 H170 D223 E224 W267 W307 Y309 W340 W374 D376
Binding residue
(residue number reindexed from 1)		R91 H166 D219 E220 W263 W303 Y305 W336 W370 D372
Annotation score1
Binding affinityMOAD: Ki=60nM
PDBbind-CN: -logKd/Ki=7.22,Ki=60nM
Enzymatic activity
Enzyme Commision number 3.2.1.52: beta-N-acetylhexosaminidase.
Gene Ontology
Molecular Function
GO:0004563 beta-N-acetylhexosaminidase activity
GO:0015929 hexosaminidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds

View graph for
Molecular Function
External links
PDB RCSB:2epn, PDBe:2epn, PDBj:2epn
PDBsum2epn
PubMed18237743
UniProtQ6ST21

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