Structure of PDB 5xds Chain A Binding Site BS03

Receptor Information
>5xds Chain A (length=191) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRRARIERRTRESDIVIELDLDGTGQVAVDTGVPFYDHMLTALGSHASFD
LTVRATGDVEIEAHHTIEDTAIALGTALGQALGDKRGIRRFGDAFIPMDE
TLAHAAVDLSGRPYCVHTGEPDHLQHTTIAGSSVPYHTVINRHVFESLAA
NARIALHVRVLYGRDPHHITEAQYKAVARALRQAVEPDPRV
Ligand information
Ligand ID83O
InChIInChI=1S/C5H8N4O2/c6-3(5(10)11)1-4-7-2-8-9-4/h2-3H,1,6H2,(H,10,11)(H,7,8,9)/t3-/m0/s1
InChIKeyCAPORZWUTKSILW-VKHMYHEASA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[C@@H](Cc1[nH]cnn1)C(O)=O
OpenEye OEToolkits 2.0.6c1[nH]c(nn1)C[C@@H](C(=O)O)N
OpenEye OEToolkits 2.0.6c1[nH]c(nn1)CC(C(=O)O)N
CACTVS 3.385N[CH](Cc1[nH]cnn1)C(O)=O
FormulaC5 H8 N4 O2
Name(2S)-2-azanyl-3-(4H-1,2,4-triazol-3-yl)propanoic acid
ChEMBLCHEMBL4284682
DrugBank
ZINCZINC000006119233
PDB chain5xds Chain A Residue 304 [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]
PDB5xds Characterization of a triazole scaffold compound as an inhibitor of Mycobacterium tuberculosis imidazoleglycerol-phosphate dehydratase.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		H73 H74 E77
Binding residue
(residue number reindexed from 1)		H64 H65 E68
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.1.19: imidazoleglycerol-phosphate dehydratase.
Gene Ontology
Molecular Function
GO:0004424 imidazoleglycerol-phosphate dehydratase activity
GO:0016829 lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0000105 L-histidine biosynthetic process
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5xds, PDBe:5xds, PDBj:5xds
PDBsum5xds
PubMed34288118
UniProtP9WML9|HIS7_MYCTU Imidazoleglycerol-phosphate dehydratase (Gene Name=hisB)

[Back to BioLiP]