Structure of PDB 1q7t Chain A Binding Site BS01

Receptor Information
>1q7t Chain A (length=310) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DIPTTENLYFQGAMSETPRLLFVHAHPDDESLSNGATIAHYTSRGAQVHV
VTCTLGEEGEVIGDRWAQLTADHADQLGGYRIGELTAALRALGVSAPIYL
GGAGRWRDSGMAGTDQRSQRRFVDADPRQTVGALVAIIRELRPHVVVTYD
PNGGYGHPDHVHTHTVTTAAVAAAGVGPGDPWTVPKFYWTVLGLSALISG
ARALVPDDLRPEWVLPRADEIAFGYSDDGIDAVVEADEQARAAKVAALAA
HATQVVVGPTGRAAALSNNLALPILADEHYVLAGGSAGARDERGWETDLL
AGLGFTASGT
Ligand information
Ligand IDBOG
InChIInChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1
InChIKeyHEGSGKPQLMEBJL-RKQHYHRCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O
CACTVS 3.341CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
CACTVS 3.341CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
ACDLabs 10.04O(CCCCCCCC)C1OC(C(O)C(O)C1O)CO
FormulaC14 H28 O6
Nameoctyl beta-D-glucopyranoside;
Beta-Octylglucoside;
octyl beta-D-glucoside;
octyl D-glucoside;
octyl glucoside
ChEMBLCHEMBL446037
DrugBank
ZINCZINC000040165555
PDB chain1q7t Chain A Residue 401 [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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PDB1q7t Crystal Structure of MshB from Mycobacterium tuberculosis, a Deacetylase Involved in Mycothiol Biosynthesis.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y-4 R31 D291 L293
Binding residue
(residue number reindexed from 1)		Y9 R44 D298 L300
Annotation score2
Enzymatic activity
Enzyme Commision number 3.5.1.103: N-acetyl-1-D-myo-inositol-2-amino-2-deoxy-alpha-D-glucopyranoside deacetylase.
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0016787 hydrolase activity
GO:0016811 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides
GO:0019213 deacetylase activity
GO:0035595 N-acetylglucosaminylinositol deacetylase activity
GO:0046872 metal ion binding
Biological Process
GO:0010125 mycothiol biosynthetic process
GO:0016137 glycoside metabolic process
Cellular Component
GO:0005886 plasma membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1q7t, PDBe:1q7t, PDBj:1q7t
PDBsum1q7t
PubMed14698305
UniProtP9WJN3|MSHB_MYCTU 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside deacetylase (Gene Name=mshB)

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