Structure of PDB 5dnl Chain B Binding Site BS03

Receptor Information

>5dnl Chain B (length=176) Species: 2261 (Pyrococcus furiosus)

MRRTTKETDIIVEIGKKGEIKTNDLILDHMLTAFAFYLGKDMRITATYDL
RHHLWEDIGITLGEALRENLPEKFTRFGNAIMPMDDALVLVSVDISNRPY
ANVDVNIKDAEEGFAVSLLKEFVWGLARGLRATIHIKQLSGENAHHIVEA
AFKGLGMALRVATKESERVESTKGVL

Ligand information

• Ligand ID: 5DL
• InChI: InChI=1S/C5H10N3O4P/c9-5(2-13(10,11)12)1-8-4-6-3-7-8/h3-5,9H,1-2H2,(H2,10,11,12)/t5-/m0/s1
• InChIKey: ZXKJPBBOMRHTCH-YFKPBYRVSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: c1ncn(n1)CC(CP(=O)(O)O)O
  CACTVS 3.385: O[CH](Cn1cncn1)C[P](O)(O)=O
  ACDLabs 12.01: n1cncn1CC(CP(O)(O)=O)O
  CACTVS 3.385: O[C@@H](Cn1cncn1)C[P](O)(O)=O
  OpenEye OEToolkits 1.9.2: c1ncn(n1)C[C@@H](CP(=O)(O)O)O
• Formula: C5 H10 N3 O4 P
• Name: [(2S)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]phosphonic acid;
  (S)-C348
• PDB chain: 5dnl Chain B Residue 203

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5dnl Mirror-Image Packing Provides a Molecular Basis for the Nanomolar Equipotency of Enantiomers of an Experimental Herbicide.
• Resolution: 1.53 Å
• Binding residue (original residue number in PDB): R76 R98 S171 K173
• Binding residue (residue number reindexed from 1): R76 R98 S171 K173
• 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

Biological Process

• GO:0000105 L-histidine biosynthetic process

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:5dnl, PDBe:5dnl, PDBj:5dnl
• PDBsum: 5dnl
• PubMed: 27717128
• UniProt: P58880|HIS7_PYRFU Imidazoleglycerol-phosphate dehydratase (Gene Name=hisB)