Structure of PDB 2gk1 Chain T Binding Site BS01

Receptor Information
>2gk1 Chain T (length=236) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DSFGPINPTLNTTYSFLTTFFKEISEVFPDQFIHLGGDEVEFKCWESNPK
IQDFMRQKGFGTDFKKLESFYIQKVLDIIATINKGSIVWQEVFDDKAKLA
PGTIVEVWKDSAYPEELSRVTASGFPVILSAPWYLDLISYGQDWRKYYKV
EPLDFGGTQKQKQLFIGGEACLWGEYVDATNLTPRLWPRASAVGERLWSS
KDVRDMDDAYDRLTRHRCRMVERGIAAQPLYAGYCN
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 chain2gk1 Chain H Residue 28 [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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PDB2gk1 Crystallographic Structure of Human beta-Hexosaminidase A: Interpretation of Tay-Sachs Mutations and Loss of G(M2) Ganglioside Hydrolysis.
Resolution3.25 Å
Binding residue
(original residue number in PDB)		E355 W424 Y450 D452 L453 W489 E491
Binding residue
(residue number reindexed from 1)		E39 W108 Y134 D136 L137 W173 E175
Annotation score1
Binding affinityBindingDB: Ki=190nM
Enzymatic activity
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
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2gk1, PDBe:2gk1, PDBj:2gk1
PDBsum2gk1
PubMed16698036
UniProtP07686|HEXB_HUMAN Beta-hexosaminidase subunit beta (Gene Name=HEXB)

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