Structure of PDB 4d9e Chain B Binding Site BS01

Receptor Information
>4d9e Chain B (length=325) Species: 90371 (Salmonella enterica subsp. enterica serovar Typhimurium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHLTRFPRLEFIGAPTPLEYLPRLSDYLGREIYIKRDDVTPIAMGGNKLR
KLEFLVADALREGADTLITAGAIQSNHVRQTAAVAAKLGLHCVALLENPI
GTTAENYLTNGNRLLLDLFNTQIEMCDALTDPDAQLQTLATRIEAQGFRP
YVIPVGGSSALGAMGYVESALEIAQQCEEVVGLSSVVVASGSAGTHAGLA
VGLEHLMPDVELIGVTVSRSVAEQKPKVIALQQAIAGQLALTATADIHLW
DDYFAPGYGVPNDAGMEAVKLLASLEGVLLDPVYTGKAMAGLIDGISQKR
FNDDGPILFIHTGGAPALFAYHPHV
Ligand information
Ligand IDLCS
InChIInChI=1S/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,15H,3-5H2,1H3,(H,14,16)(H2,17,18,19)/b13-9+
InChIKeyKFCQHWOGBVCKHR-UKTHLTGXSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2/C(=N/Cc1c(cnc(c1O)C)COP(=O)(O)O)CON2
OpenEye OEToolkits 1.7.2Cc1c(c(c(cn1)COP(=O)(O)O)CN=C2CONC2=O)O
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(CN=C2CONC2=O)c1O
OpenEye OEToolkits 1.7.2Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C/2\CONC2=O)O
FormulaC11 H14 N3 O7 P
Name[5-hydroxy-6-methyl-4-({[(4E)-3-oxo-1,2-oxazolidin-4-ylidene]amino}methyl)pyridin-3-yl]methyl dihydrogen phosphate
ChEMBL
DrugBankDB03787
ZINCZINC000103548283
PDB chain4d9e 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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PDB4d9e Structural and Mutational Studies on Substrate Specificity and Catalysis of Salmonella typhimurium D-Cysteine Desulfhydrase.
Resolution2.47 Å
Binding residue
(original residue number in PDB)		N50 K51 N79 S195 A196 T198 Y287 T315 G316 G317
Binding residue
(residue number reindexed from 1)		N47 K48 N76 S192 A193 T195 Y284 T312 G313 G314
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K51 Y261 Y287
Catalytic site (residue number reindexed from 1) K48 Y258 Y284
Enzyme Commision number 4.4.1.15: D-cysteine desulfhydrase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016829 lyase activity
GO:0019148 D-cysteine desulfhydrase activity
Biological Process
GO:0046416 D-amino acid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4d9e, PDBe:4d9e, PDBj:4d9e
PDBsum4d9e
PubMed22574144
UniProtQ8ZNT7|DCYD_SALTY D-cysteine desulfhydrase (Gene Name=dcyD)

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