Structure of PDB 4ewl Chain B Binding Site BS04

Receptor Information
>4ewl Chain B (length=290) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSETPRLLFVHAHPDDESLSNGATIAHYTSRGAQVHVVTCTLGEEGEVIG
DRWAQLTADHADQLGGYRIGELTAALRALGVSAPIYLGGAGRWRDSGMAG
TDQRSQRRFVDADPRQTVGALVAIIRELRPHVVVTYDPNGGYGHPDHVHT
HTVTTAAVAAAGVGDPWTVPKFYWTVLGLSALISGARALVPDDLRPEWVL
PRADEIAFGYSDDGIDAVVEADEQARAAKVAALAAHATQVVVGPTGRAAA
LSNNLALPILADEHYVLAGGSAGARDERGWETDLLAGLGF
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 B Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		Q34 V35 H36 G80 S82
Binding residue
(residue number reindexed from 1)		Q34 V35 H36 G80 S82
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
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)

[Back to BioLiP]