Structure of PDB 8jui Chain A Binding Site BS01

Receptor Information

>8jui Chain A (length=380) Species: 226900 (Bacillus cereus ATCC 14579)

YSIDTLLLHNQYKHDSQTGAVNVPIYNTSTFHQFDVDTFGKYDYSRSGNP
TREALEDIIALLEGGTKGFAFASGIAAISTAFLLLSQGDHVLISEDVYGG
TYRVITEVLSRYGVSHTFVDMTNLEEIKQNIKPNTKLFYVETPSNPLLKV
TDIREVSKLAKSIGALTFVDNTFLTPLFQKPLELGADVVLHSATKFIAGH
SDVTAGLAVVKDSELAQKLGFLQNAFGAILGPQDCSLVLRGLKTLHVRLE
HSAKNANKIAHYLQEHSKVKNVYYPGLQTHLGFDIQQSQATSAGAVLSFT
LQSEDALRKFLSKVKLPVFAVSLGAVESILSYPAKMSHAALSQEARDKRG
ISNSLLRLSVGLENVNDLISDFENALSYVE

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: 8jui Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8jui Crystal structures of Cystathionine beta lyase from Bacillus cereus ATCC 14579
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): G76 I77 Y100 D172 S194 T196 K197
• Binding residue (residue number reindexed from 1): G74 I75 Y98 D170 S192 T194 K195
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0016829 lyase activity
• GO:0016846 carbon-sulfur lyase activity
• GO:0030170 pyridoxal phosphate binding

Biological Process

• GO:0019346 transsulfuration

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:8jui, PDBe:8jui, PDBj:8jui
• PDBsum: 8jui
• UniProt: Q818J6