Structure of PDB 4grs Chain A Binding Site BS01

Receptor Information

>4grs Chain A (length=333) Species: 186497,243274

MIVVLKPGSTEEDIRKVVKLAESYNLKCHISKGQERTVIGIIGDDRYVVA
DKFESLDCVESVVRVLKPYKLVSREFHPEDTVIDLGDVKIGNGYFTIIAG
PCSIESRDQIMKVAEFLAEVGIKVLRGGAFKPRTSPYSFQGYGEKALRWM
REAADEYGLVTVTEVMDTRHVELVAKYSDILQIGARNSQNFELLKEVGKV
ENPVLLKRGMGNTIQELLYSAEYIMAQGNENVILCERGIRTFETATRFTL
DISAVPVVKELSHLPIIVDPSHPAGRRSLVIPLAKAAYAIGADGIMVEVH
PEPEKALSDSQQQLTFDDFLQLLKELEALGWKG

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: 4grs Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4grs Engineering allosteric control to an unregulated enzyme by transfer of a regulatory domain
• Resolution: 3.0 Å
• Binding residue (original residue number in PDB): M1 G40 I41 I42 G43 D45
• Binding residue (residue number reindexed from 1): M1 G40 I41 I42 G43 D45
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.5.1.54: 3-deoxy-7-phosphoheptulonate synthase.

Gene Ontology

Molecular Function

• GO:0016832 aldehyde-lyase activity

Biological Process

• GO:0009058 biosynthetic process
• GO:0009073 aromatic amino acid family biosynthetic process

External links

• PDB: RCSB:4grs, PDBe:4grs, PDBj:4grs
• PDBsum: 4grs
• PubMed: 23345433
• UniProt: Q8U0A9;
  Q9WYH8|AROF_THEMA Phospho-2-dehydro-3-deoxyheptonate aldolase (Gene Name=aroF)