Structure of PDB 6le4 Chain C Binding Site BS01

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 C Residue 503 [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)		S72 G73 S74 Y97 R102 N144 D169 S191 E320 S321 L322 T336 R356
Binding residue
(residue number reindexed from 1)		S72 G73 S74 Y97 R102 N144 D169 S191 E320 S321 L322 T336 R356
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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