Structure of PDB 8u98 Chain A Binding Site BS03

Receptor Information

>8u98 Chain A (length=391) Species: 1028307 (Klebsiella aerogenes KCTC 2190)

HLDTALVNAGRRKKYTQGSVNSVIQRASSLVFDTVEAKKHATRNRAKGEL
FYGRRGTLTHFSLQEAMCELEGGAGCALFPCGAAAVANTILAFVEQGDHV
LMTNTAYEPSQDFCTKILAKLGVTTGWFDPLIGADIANLIQPNTKVVFLE
SPGSITMEVHDVPAIVAAVRRVAPEAIIMIDNTWAAGVLFKALDFGIDIS
IQAATKYLIGHSDGMIGTAVANARCWEQLCENAYLMGQMIDADTAYMTSR
GLRTLGVRLRQHHESSLRVAEWLAQHPQVARVNHPALPGSKGHEFWKRDF
SGSSGLFSFVLNKRLTDAELAAYLDNFSLFSMAYSWGGFESLILANQPEH
IAAIRPEAEVDFSGTLIRLHIGLENVDDLLADLAAGFARIV

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: 8u98 Chain D Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8u98 Crystal Structure of Cystathionine beta lyase from Klebsiella aerogenes (PLP-Glycine adduct)
• Resolution: 1.4 Å
• Binding residue (original residue number in PDB): Y56 R58
• Binding residue (residue number reindexed from 1): Y52 R54
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 4.4.1.8: Transferred entry: 4.4.1.13.

Gene Ontology

Molecular Function

• GO:0016829 lyase activity
• GO:0030170 pyridoxal phosphate binding
• GO:0046872 metal ion binding
• GO:0047804 cysteine-S-conjugate beta-lyase activity

Biological Process

• GO:0006520 amino acid metabolic process
• GO:0019346 transsulfuration
• GO:0019450 L-cysteine catabolic process to pyruvate

External links

• PDB: RCSB:8u98, PDBe:8u98, PDBj:8u98
• PDBsum: 8u98
• UniProt: A0A0H3FMF8