Structure of PDB 8j6n Chain A Binding Site BS02

Receptor Information
>8j6n Chain A (length=390) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFLPSFQHFATQAIHVGQEPEQWSSRAVVLPISLATTFKQDSPGQSSGFV
YSRSGNPTRNCLEKAVAALDGAKHCLTFASGLAATTTITHLLKAGDEVIC
MDEVYGGTNRYFRRVASEFGLKISFVDCSKTKLLEAAITPQTKLVWIETP
TNPTLKLADIKACAQIVHKHKDIILVVDNTFMSAYFQRPLALGADICMCS
ATKYMNGHSDVVMGLVSVNSDDLNERLRFLQNSLGAVPSPFDCYLCCRGL
KTLQIRMEKHFRNGMAVARFLESNPRVEKVIYPGLPSHPQHELAKRQCTG
CPGMVSFYIKGTLQHAQVFLKNIKLFALAESLGGYESLAELPAIMTHASV
PEKDRATLGISDTLIRLSVGLEDEKDLLEDLGQALKAAHP
Ligand information
Ligand IDTVJ
InChIInChI=1S/C10H13N4O7P/c1-5-8(15)7(3-13-14-10(17)9(11)16)6(2-12-5)4-21-22(18,19)20/h2-3,15H,4H2,1H3,(H2,11,16)(H,14,17)(H2,18,19,20)/b13-3+
InChIKeyQXOGMDGTZNDNSY-QLKAYGNNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/NC(=O)C(=O)N)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(\C=N\NC(=O)C(N)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C=NNC(=O)C(=O)N)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=NNC(=O)C(N)=O)c1O
FormulaC10 H13 N4 O7 P
Name[6-methyl-4-[(~{E})-(oxamoylhydrazinylidene)methyl]-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate
ChEMBL
DrugBank
ZINC
PDB chain8j6n Chain D Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8j6n Discovery of a cystathionine gamma-lyase (CSE) selective inhibitor targeting active-site pyridoxal 5'-phosphate (PLP) via Schiff base formation.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y60 R62
Binding residue
(residue number reindexed from 1)		Y51 R53
Annotation score1
Enzymatic activity
Enzyme Commision number 4.4.1.1: cystathionine gamma-lyase.
4.4.1.2: homocysteine desulfhydrase.
Gene Ontology
Molecular Function
GO:0004123 cystathionine gamma-lyase activity
GO:0005516 calmodulin binding
GO:0016829 lyase activity
GO:0030170 pyridoxal phosphate binding
GO:0042802 identical protein binding
GO:0044540 L-cystine L-cysteine-lyase (deaminating)
GO:0047982 homocysteine desulfhydrase activity
GO:0080146 L-cysteine desulfhydrase activity
GO:0098606 selenocystathionine gamma-lyase activity
Biological Process
GO:0006629 lipid metabolic process
GO:0006749 glutathione metabolic process
GO:0008285 negative regulation of cell population proliferation
GO:0018272 protein-pyridoxal-5-phosphate linkage via peptidyl-N6-pyridoxal phosphate-L-lysine
GO:0019343 cysteine biosynthetic process via cystathionine
GO:0019344 cysteine biosynthetic process
GO:0019346 transsulfuration
GO:0030308 negative regulation of cell growth
GO:0043066 negative regulation of apoptotic process
GO:0043123 positive regulation of canonical NF-kappaB signal transduction
GO:0044524 protein sulfhydration
GO:0051092 positive regulation of NF-kappaB transcription factor activity
GO:0051289 protein homotetramerization
GO:0070814 hydrogen sulfide biosynthetic process
GO:1904831 positive regulation of aortic smooth muscle cell differentiation
GO:1990830 cellular response to leukemia inhibitory factor
GO:2001234 negative regulation of apoptotic signaling pathway
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8j6n, PDBe:8j6n, PDBj:8j6n
PDBsum8j6n
PubMed37777556
UniProtP18757|CGL_RAT Cystathionine gamma-lyase (Gene Name=Cth)

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