Structure of PDB 3ggg Chain B Binding Site BS02

Receptor Information

>3ggg Chain B (length=290) Species: 63363 (Aquifex aeolicus)

MKNIIKILKSLSMQNVLIVGVGFMGGSFAKSLRRSGFKGKIYGYDINPES
ISKAVDLGIIDEGTTSIAKVEDFSPDFVMLSSPVRTFREIAKKLSYILSE
DATVTDQGSVKGKLVYDLENILGKRFVGGHPIAGTEKSGVEYSLDNLYEG
KKVILTPTKKTDKKRLKLVKRVWEDVGGVVEYMSPELHDYVFGVVSHLPH
AVAFALVDTLIHMSTPEVDLFKYPGGGFKDFTRIAKSDPIMWRDIFLENK
ENVMKAIEGFEKSLNHLKELIVREAEEELVEYLKEVKIKR

Ligand information

• Ligand ID: TYR
• InChI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
• InChIKey: OUYCCCASQSFEME-QMMMGPOBSA-N
• SMILES:
  ACDLabs 10.04: O=C(O)C(N)Cc1ccc(O)cc1
  OpenEye OEToolkits 1.5.0: c1cc(ccc1C[C@@H](C(=O)O)N)O
  OpenEye OEToolkits 1.5.0: c1cc(ccc1CC(C(=O)O)N)O
  CACTVS 3.341: N[CH](Cc1ccc(O)cc1)C(O)=O
  CACTVS 3.341: N[C@@H](Cc1ccc(O)cc1)C(O)=O
• Formula: C9 H11 N O3
• Name: TYROSINE
• ChEMBL: CHEMBL925
• DrugBank: DB00135
• ZINC: ZINC000000266964
• PDB chain: 3ggg Chain B Residue 6959

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ggg The Crystal Structure of Aquifex aeolicus Prephenate Dehydrogenase Reveals the Mode of Tyrosine Inhibition.
• Resolution: 2.21 Å
• Binding residue (original residue number in PDB): S126 H147 G151 T152 R250
• Binding residue (residue number reindexed from 1): S109 H130 G134 T135 R233
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0004665 prephenate dehydrogenase (NADP+) activity
• GO:0008977 prephenate dehydrogenase (NAD+) activity
• GO:0016491 oxidoreductase activity
• GO:0070403 NAD+ binding

Biological Process

• GO:0006571 tyrosine biosynthetic process

External links

• PDB: RCSB:3ggg, PDBe:3ggg, PDBj:3ggg
• PDBsum: 3ggg
• PubMed: 19279014
• UniProt: O67636