Structure of PDB 4ewl Chain A Binding Site BS02

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 IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain4ewl Chain A Residue 403 [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 D16 H147
Binding residue
(residue number reindexed from 1)		H13 D16 H147
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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