Structure of PDB 8qav Chain X Binding Site BS01

Receptor Information

>8qav Chain X (length=184) Species: 3880 (Medicago truncatula)

ARIGEMKRVTKETNVSVKINLDGTGVADNSSGIPFLDHMLDQLASHGLFD
VHVKATGDTHIDDHHTNEDVALAIGTALLQALGDRKGINRFGNFSAPLDE
ALVHVSLDLSGRPHLGYDLNIPTQRVGKYDTQLVEHFFQSLVNTSGMTLH
IRQFSGTNSHHIIEATFKAFARALRQATEYDTRR

Ligand information

• Ligand ID: IG2
• InChI: InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/t5-,6-/m0/s1
• InChIKey: HFYBTHCYPKEDQQ-WDSKDSINSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1c([nH]cn1)C(C(COP(=O)(O)O)O)O
  OpenEye OEToolkits 1.7.6: c1c([nH]cn1)[C@@H]([C@H](COP(=O)(O)O)O)O
  CACTVS 3.385: O[CH](CO[P](O)(O)=O)[CH](O)c1[nH]cnc1
  CACTVS 3.385: O[C@@H](CO[P](O)(O)=O)[C@@H](O)c1[nH]cnc1
  ACDLabs 12.01: O=P(O)(O)OCC(O)C(O)c1cncn1
• Formula: C6 H11 N2 O6 P
• Name: (2S,3S)-2,3-dihydroxy-3-(1H-imidazol-5-yl)propyl dihydrogen phosphate
• PDB chain: 8qav Chain D Residue 304

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8qav Targeting imidazole-glycerol phosphate dehydratase in plants: novel approach for structural and functional studies, and inhibitor blueprinting.
• Resolution: 2.23 Å
• Binding residue (original residue number in PDB): H141 H142
• Binding residue (residue number reindexed from 1): H64 H65
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 4.2.1.19: imidazoleglycerol-phosphate dehydratase.

Gene Ontology

Molecular Function

• GO:0004424 imidazoleglycerol-phosphate dehydratase activity

Biological Process

• GO:0000105 L-histidine biosynthetic process

External links

• PDB: RCSB:8qav, PDBe:8qav, PDBj:8qav
• PDBsum: 8qav
• PubMed: 38559763
• UniProt: A0A072VQG6