Structure of PDB 7dnq Chain A Binding Site BS03

Receptor Information

>7dnq Chain A (length=190) Species: 83332 (Mycobacterium tuberculosis H37Rv)

SRRARIERRTRESDIVIELDLDGTGQVAVDTGVPFYDHMLTALGSHASFD
LTVRATGDVEIEAHHTIEDTAIALGTALGQALGDKRGIRRFGDAFIPMDE
TLAHAAVDLSGRPYCVHTGEPDHLQHTTIAGSSVPYHTVINRHVFESLAA
NARIALHVRVLYGRDPHHITEAQYKAVARALRQAVEPDPR

Ligand information

• Ligand ID: HB3
• InChI: InChI=1S/C4H8N4S/c5-1-2-9-4-6-3-7-8-4/h3H,1-2,5H2,(H,6,7,8)
• InChIKey: VKHQZYSNDYRJDZ-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1nc([nH]n1)SCCN
  CACTVS 3.385: NCCSc1[nH]ncn1
• Formula: C4 H8 N4 S
• Name: 2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
• ZINC: ZINC000011851223
• PDB chain: 7dnq Chain A Residue 305

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7dnq Crystal structure of M.tuberculosis imidazole glycerol phosphate dehydratase in complex with an inhibitor
• Resolution: 2.28 Å
• Binding residue (original residue number in PDB): H73 H74 E77
• Binding residue (residue number reindexed from 1): H64 H65 E68
• Annotation score: 1

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

External links

• PDB: RCSB:7dnq, PDBe:7dnq, PDBj:7dnq
• PDBsum: 7dnq
• UniProt: P9WML9|HIS7_MYCTU Imidazoleglycerol-phosphate dehydratase (Gene Name=hisB)