Structure of PDB 1q7t Chain A Binding Site BS02

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 403 [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)		H13 E45 G46 R68 D95 G97 H144
Binding residue
(residue number reindexed from 1)		H26 E58 G59 R81 D108 G110 H157
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
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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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