Structure of PDB 7ub8 Chain B Binding Site BS01

Receptor Information

>7ub8 Chain B (length=225) Species: 562 (Escherichia coli)

DIAHNLAQVRDKISAAATRCGRSPEEITLLAVSKTAPASAIAEAIDAGQR
QFGENYVQEGVDKIRHFQELGVTGLEWHFIGPLQSNKSRLVAEHFDWCHT
IDRLRIATRLNDQRPAELPPLNVLIQINISDENSASGIQLAELDELAAAV
AELPRLRLRGLMAIPAPESEYVRQFEVARQMAVAFAGLKTRYPHIDTLSL
GMSDDMEAAIAAGSTMVRIGTAIFG

Ligand information

• Ligand ID: PLP
• InChI: InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
• InChIKey: NGVDGCNFYWLIFO-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O
  OpenEye OEToolkits 1.5.0: Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
  ACDLabs 10.04: O=P(O)(O)OCc1cnc(c(O)c1C=O)C
• Formula: C8 H10 N O6 P
• Name: PYRIDOXAL-5'-PHOSPHATE;
  VITAMIN B6 Phosphate
• ChEMBL: CHEMBL82202
• DrugBank: DB00114
• ZINC: ZINC000001532514
• PDB chain: 7ub8 Chain B Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7ub8 Characterization of the Escherichia coli pyridoxal 5'-phosphate homeostasis protein (YggS): Role of lysine residues in PLP binding and protein stability.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): V34 K36 N57 I82 M204 R220 G222 T223
• Binding residue (residue number reindexed from 1): V32 K34 N55 I80 M202 R218 G220 T221
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0030170 pyridoxal phosphate binding

Cellular Component

• GO:0005829 cytosol

External links

• PDB: RCSB:7ub8, PDBe:7ub8, PDBj:7ub8
• PDBsum: 7ub8
• PubMed: 36218140
• UniProt: P67080|PLPHP_ECOLI Pyridoxal phosphate homeostasis protein (Gene Name=yggS)