Structure of PDB 4hso Chain D Binding Site BS02

Receptor Information

>4hso Chain D (length=346) Species: 122586 (Neisseria meningitidis MC58)

YPTDDIKIKEVKELLPPIAHLYELPISKEASGLVHRTRQEISDLVHGRDK
RLLVIIGPCSIHDPKAALEYAERLLKLRKQYENELLIVMRVYFEKPRTTV
GWKGLINDPHLDGTFDINFGLRQARSLLLSLNNMGMPASTEFLDMITPQY
YADLISWGAIGARTTESQVHRELASGLSCPVGFKNGTDGNLKIAIDAIGA
ASHSHHFLGVTKAGHSAIVHTGGNPDCHVILRGGKEPNYDAEHVSEAAEQ
LRAAGVTDKLMIDCSHANSRKDYTRQMEVAQDIAAQLEQDGGNIMGVMVE
SHLVEGRQDKPEVYGKSITDACIGWGATEELLALLAGANKKRMARA

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: 4hso Chain D Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4hso Neisseria meningitidis expresses a single 3-deoxy-d-arabino-heptulosonate 7-phosphate synthase that is inhibited primarily by phenylalanine.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): R94 Y96 A166 K188 R236 H270
• Binding residue (residue number reindexed from 1): R90 Y92 A162 K184 R232 H266
• 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:0046872 metal ion binding

Biological Process

• GO:0008652 amino acid biosynthetic process
• GO:0009058 biosynthetic process
• GO:0009073 aromatic amino acid family biosynthetic process
• GO:0009423 chorismate biosynthetic process

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:4hso, PDBe:4hso, PDBj:4hso
• PDBsum: 4hso
• PubMed: 23754471
• UniProt: Q9K169