Structure of PDB 1xuz Chain A Binding Site BS03

Receptor Information

>1xuz Chain A (length=348) Species: 487 (Neisseria meningitidis)

QNNNEFKIGNRSVGYNHEPLIICEIGINHEGSLKTAFEMVDAAYNAGAEV
VKHQTHIVEDEMSDEAKQVIPGNADVSIYEIMERCALNEEDEIKLKEYVE
SKGMIFISTPFSRAAALRLQRMDIPAYKIGSGECNNYPLIKLVASFGKPI
ILSTGMNSIESIKKSVEIIREAGVPYALLHCTNIYPTPYEDVRLGGMNDL
SEAFPDAIIGLSDHTLDNYACLGAVALGGSILERHFTDRMDRPGPDIVCS
MNPDTFKELKQGAHALKLARGGKKDTIIAGEKPTKDFAFASVVADKDIKK
GELLSGDNLWVKRPGNGDFSVNEYETLFGKVAACNIRKGAQIKKTDIE

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: 1xuz Chain A Residue 2001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1xuz Structural and mechanistic analysis of sialic acid synthase NeuB from Neisseria meningitidis in complex with Mn2+, phosphoenolpyruvate, and N-acetylmannosaminitol.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): K53 Q55 T110 K129 G131 S132 S154 C182 S213 H215
• Binding residue (residue number reindexed from 1): K52 Q54 T109 K128 G130 S131 S153 C181 S212 H214
• Annotation score: 5

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding
• GO:0047444 N-acylneuraminate-9-phosphate synthase activity

Biological Process

• GO:0016051 carbohydrate biosynthetic process
• GO:0070085 glycosylation

External links

• PDB: RCSB:1xuz, PDBe:1xuz, PDBj:1xuz
• PDBsum: 1xuz
• PubMed: 15516336
• UniProt: Q57265