Structure of PDB 6cja Chain A Binding Site BS01

Receptor Information
>6cja Chain A (length=381) Species: 272624 (Legionella pneumophila subsp. pneumophila str. Philadelphia 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTHFDTRAIHAGQEPCKSTGAVMTPIYATSTYKQIAPGEHLGYEYSRTQN
PTRKAYEDCIASLESGQKGFAFASGMAAINTVIDLLGSGDHVVAMDDLYG
GTFRLFDKVKTRTSNLSFSFIDMSVPENIEAAITPKTKLLWLETPSNPML
KLANLRKIAAIAKKYNLITVADNTFATPWIQRPLELGFDIVLHSATKYLN
GHSDVVSGVVVVGDNSVLSDKIAFLQNSCGAVAGPFDSFLVLRSLKTLSV
RMQRHCENANHLANWLSSHPKIEKVIYPGLKSHPQYSLAKEQMNNFGGMI
SLVLKGSLEDAKRFLARCELFTLAESLGGVESLIEHPAIMTHASIPVEQR
KALGIEDGFIRLSVGIEHIDDLRADLEHALG
Ligand information
Ligand IDF0G
InChIInChI=1S/C11H15N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3-4,7,14H,5H2,1-2H3,(H,15,16)(H2,17,18,19)/b13-4+/t7-/m0/s1
InChIKeyUPOKXKNJCNHZTH-ASMSWWRESA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1c(c(O)c(\C=N\C(C(O)=O)C)c(COP(O)(O)=O)c1)C
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](C)C(=O)O)O
CACTVS 3.385C[C@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C)C(=O)O)O
CACTVS 3.385C[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
FormulaC11 H15 N2 O7 P
Name(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-alanine;
PLP-Ala
ChEMBL
DrugBank
ZINC
PDB chain6cja Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6cja Crystal structure of Cystathionine beta-lyase from Legionella pneumophila Philadelphia 1 in complex with Alanyl-PLP and Serine
Resolution1.7 Å
Binding residue
(original residue number in PDB)		S76 G77 M78 Y101 N149 D174 S196 T198 K199 S328 T343 R363
Binding residue
(residue number reindexed from 1)		S74 G75 M76 Y99 N147 D172 S194 T196 K197 S326 T341 R361
Annotation score1
Enzymatic activity
Enzyme Commision number 4.4.1.8: Transferred entry: 4.4.1.13.
Gene Ontology
Molecular Function
GO:0003962 cystathionine gamma-synthase activity
GO:0016829 lyase activity
GO:0016846 carbon-sulfur lyase activity
GO:0030170 pyridoxal phosphate binding
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:6cja, PDBe:6cja, PDBj:6cja
PDBsum6cja
PubMed
UniProtQ5ZX43

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