Structure of PDB 4d96 Chain C Binding Site BS01

Receptor Information
>4d96 Chain C (length=322) 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]
TRFPRLEFIGAPTPLEYLPRLSDYLGREIYIKRDDVTPIAMGGNKLRKLE
FLVADALREGADTLITAGAIQSNHVRQTAAVAAKLGLHCVALLENPIGTT
AENYLTNGNRLLLDLFNTQIEMCDALTDPDAQLQTLATRIEAQGFRPYVI
PVGGSSALGAMGYVESALEIAQQCEEVVGLSSVVVASGSAGTHAGLAVGL
EHLMPDVELIGVTVSRSVAEQKPKVIALQQAIAGQLALTATADIHLWDDY
FAPGYGVPNDAGMEAVKLLASLEGVLLDPVYTGKAMAGLIDGISQKRFND
DGPILFIHTGGAPALFAYHPHV
Ligand information
Ligand ID5PA
InChIInChI=1S/C12H17N2O7P/c1-7-10(15)9(5-14-12(2-3-12)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20)
InChIKeyZMHRUAWWUAOOQN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC2(CC2)C(=O)O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CNC2(CC2)C(O)=O)c1O
ACDLabs 10.04O=C(O)C2(NCc1c(cnc(c1O)C)COP(=O)(O)O)CC2
FormulaC12 H17 N2 O7 P
NameN-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y-LMETHYL]-1-AMINO-CYCLOPROPANECARBOXYLIC ACID;
N-PYRIDOXYL-1-AMINO-CYCLOPROPANECARBOXYLIC ACID-5-MONOPHOSPHATE
ChEMBL
DrugBankDB02849
ZINCZINC000002046991
PDB chain4d96 Chain C Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4d96 Structural and Mutational Studies on Substrate Specificity and Catalysis of Salmonella typhimurium D-Cysteine Desulfhydrase.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		N50 K51 S78 N79 H80 G194 S195 A196 T198 Y287 T315 G316 G317
Binding residue
(residue number reindexed from 1)		N44 K45 S72 N73 H74 G188 S189 A190 T192 Y281 T309 G310 G311
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K51 Y261 Y287
Catalytic site (residue number reindexed from 1) K45 Y255 Y281
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:4d96, PDBe:4d96, PDBj:4d96
PDBsum4d96
PubMed22574144
UniProtQ8ZNT7|DCYD_SALTY D-cysteine desulfhydrase (Gene Name=dcyD)

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