Structure of PDB 4ewl Chain A Binding Site BS04

Receptor Information
>4ewl Chain A (length=299) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSETPRLLFVHAHPDDESLSNGATIAHYTSRGAQVHVVTCTLGEEGEVIG
DRWAQLTADHADQLGGYRIGELTAALRALGVSAPIYLGGAGRWRDSGMAG
TDQRSQRRFVDADPRQTVGALVAIIRELRPHVVVTYDPNGGYGHPDHVHT
HTVTTAAVAAAGVGSGTADHPGDPWTVPKFYWTVLGLSALISGARALVPD
DLRPEWVLPRADEIAFGYSDDGIDAVVEADEQARAAKVAALAAHATQVVV
GPTGRAAALSNNLALPILADEHYVLAGGSAGARDERGWETDLLAGLGFT
Ligand information
Ligand IDGOL
InChIInChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
InChIKeyPEDCQBHIVMGVHV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(C(CO)O)O
ACDLabs 12.01
CACTVS 3.370		OCC(O)CO
FormulaC3 H8 O3
NameGLYCEROL;
GLYCERIN;
PROPANE-1,2,3-TRIOL
ChEMBLCHEMBL692
DrugBankDB09462
ZINCZINC000000895048
PDB chain4ewl Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ewl A new crystal form of MshB from Mycobacterium tuberculosis with glycerol and acetate in the active site suggests the catalytic mechanism.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		H13 E45 D95 H144
Binding residue
(residue number reindexed from 1)		H13 E45 D95 H144
Annotation score1
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ewl, PDBe:4ewl, PDBj:4ewl
PDBsum4ewl
PubMed23090394
UniProtP9WJN3|MSHB_MYCTU 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside deacetylase (Gene Name=mshB)

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