Structure of PDB 8sad Chain B Binding Site BS01

Receptor Information
>8sad Chain B (length=393) Species: 1028307 (Klebsiella aerogenes KCTC 2190) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKHLDTALVNAGRRKKYTQGSVNSVIQRASSLVFDTVEAKKHATRNRAKG
ELFYGRRGTLTHFSLQEAMCELEGGAGCALFPCGAAAVANTILAFVEQGD
HVLMTNTAYEPSQDFCTKILAKLGVTTGWFDPLIGADIANLIQPNTKVVF
LESPGSITMEVHDVPAIVAAVRRVAPEAIIMIDNTWAAGVLFKALDFGID
ISIQAATKYLIGHSDGMIGTAVANARCWEQLCENAYLMGQMIDADTAYMT
SRGLRTLGVRLRQHHESSLRVAEWLAQHPQVARVNHPALPGSKGHEFWKR
DFSGSSGLFSFVLNKRLTDAELAAYLDNFSLFSMAYSWGGFESLILANQP
EHIAAIRPEAEVDFSGTLIRLHIGLENVDDLLADLAAGFARIV
Ligand information
Ligand IDPLP
InChIInChI=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)
InChIKeyNGVDGCNFYWLIFO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1C=O)C
FormulaC8 H10 N O6 P
NamePYRIDOXAL-5'-PHOSPHATE;
VITAMIN B6 Phosphate
ChEMBLCHEMBL82202
DrugBankDB00114
ZINCZINC000001532514
PDB chain8sad Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8sad Crystal Structure of Cystathionine beta lyase from Klebsiella aerogenes, PLP/Malonate complex (C2 form)
Resolution1.4 Å
Binding residue
(original residue number in PDB)		C85 G86 A87 Y111 D185 A207 T209 K210 M219 W340
Binding residue
(residue number reindexed from 1)		C83 G84 A85 Y109 D183 A205 T207 K208 M217 W338
Annotation score1
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:8sad, PDBe:8sad, PDBj:8sad
PDBsum8sad
PubMed
UniProtA0A0H3FMF8

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