Structure of PDB 6le4 Chain C Binding Site BS02

Receptor Information
>6le4 Chain C (length=380) Species: 1590 (Lactiplantibacillus plantarum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKFETQLIHGGISEDATTGATSVPIYMASTFRQTKIGQNQYEYSRTGNPT
RAAVEALIATLEHGSAGFAFASGSAAINTVFSLFSAGDHIIVGNDVYGGT
FRLIDAVLKHFGMTFTAVDTRDLAAVEAAITPTTKAIYLETPTNPLLHIT
DIAAIAKLAQAHDLLSIIDNTFASPYVQKPLDLGVDIVLHSASAYLGGHS
DVIGGLVVTKTPALGEKIGYLQNAIGSILAPQESWLLQRGMKTLALRMQA
HLNNAAKIFTYLKSHPAVTKIYYPGDPDNPDFSIAKQQMNGFGAMISFEL
QPGMNPQTFVEHLQVITLAESLGALESLIEIPALMTHGAIPRTIRLQNGI
KDELIRLSVGVEASDDLLADLERGFASIQA
Ligand information
Ligand IDE9U
InChIInChI=1S/C15H22N3O9PS/c1-8-13(19)10(9(4-17-8)6-27-28(24,25)26)5-18-12(15(22)23)2-3-29-7-11(16)14(20)21/h4-5,11-12,19H,2-3,6-7,16H2,1H3,(H,20,21)(H,22,23)(H2,24,25,26)/b18-5+/t11-,12-/m0/s1
InChIKeyBNRWEPGYMATFEB-QIDXEYLZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](CCSC[C@@H](C(=O)O)N)C(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CCSC[C@H](N)C(O)=O)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CCSCC(C(=O)O)N)C(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CCSC[CH](N)C(O)=O)C(O)=O)c1O
FormulaC15 H22 N3 O9 P S
Name(2~{S})-4-[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]butanoic acid
ChEMBL
DrugBank
ZINC
PDB chain6le4 Chain D Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6le4 Catalytic specificity of the Lactobacillus plantarum cystathionine gamma-lyase presumed by the crystallographic analysis.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		Y43 R45 N223
Binding residue
(residue number reindexed from 1)		Y43 R45 N223
Annotation score1
Enzymatic activity
Enzyme Commision number 4.4.1.1: cystathionine gamma-lyase.
4.4.1.8: Transferred entry: 4.4.1.13.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0003962 cystathionine gamma-synthase activity
GO:0004123 cystathionine gamma-lyase activity
GO:0016829 lyase activity
GO:0016846 carbon-sulfur lyase activity
GO:0030170 pyridoxal phosphate binding
GO:0044540 L-cystine L-cysteine-lyase (deaminating)
GO:0080146 L-cysteine desulfhydrase activity
Biological Process
GO:0019346 transsulfuration
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6le4, PDBe:6le4, PDBj:6le4
PDBsum6le4
PubMed32913258
UniProtF9UT53

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