Structure of PDB 1vs1 Chain B Binding Site BS02

Receptor Information

>1vs1 Chain B (length=267) Species: 56636 (Aeropyrum pernix)

FKGVKLALKSEERRETVVEVEGVRIGGGSKAVIAGPCSVESWEQVREAAL
AVKEAGAHMLRGGAFKPRTSPYSFQGLGLEGLKLLRRAGDEAGLPVVTEV
LDPRHVETVSRYADMLQIGARNMQNFPLLREVGRSGKPVLLKRGFGNTVE
ELLAAAEYILLEGNWQVVLVERGIRTFEPSTRFTLDVAAVAVLKEATHLP
VIVDPSHPAGRRSLVPALAKAGLAAGADGLIVEVHPNPEEALSDAKQQLT
PGEFARLMGELRWHRLL

Ligand information

• Ligand ID: PEP
• InChI: InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)
• InChIKey: DTBNBXWJWCWCIK-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C=C(C(=O)O)OP(=O)(O)O
  CACTVS 3.341: OC(=O)C(=C)O[P](O)(O)=O
  ACDLabs 10.04: O=C(O)C(\OP(=O)(O)O)=C
• Formula: C3 H5 O6 P
• Name: PHOSPHOENOLPYRUVATE
• ChEMBL: CHEMBL1235228
• DrugBank: DB01819
• ZINC: ZINC000003870145
• PDB chain: 1vs1 Chain B Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1vs1 Crystal structure of 3-deoxy-D-arabino-heptulosonate-7-phosphate synthase (DAHP synthase) from Aeropyrum pernix in complex with Mn2+ and PEP
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): R70 P76 E108 Q126 G128 A129 K151 R181 H216
• Binding residue (residue number reindexed from 1): R61 P67 E99 Q117 G119 A120 K142 R172 H207
• Annotation score: 5

Enzymatic activity

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

Gene Ontology

Molecular Function

• GO:0003849 3-deoxy-7-phosphoheptulonate synthase activity
• GO:0016740 transferase activity
• GO:0016832 aldehyde-lyase activity
• GO:0046872 metal ion binding

Biological Process

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

External links

• PDB: RCSB:1vs1, PDBe:1vs1, PDBj:1vs1
• PDBsum: 1vs1
• UniProt: Q9YEJ7