Structure of PDB 4d9f Chain C Binding Site BS01

Receptor Information
>4d9f Chain C (length=317) 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]
FPRLEFIGAPTPLEYLPRLSDYLGREIYIKRDDVTPIAMGGNKLRKLEFL
VADALREGADTLITAGAIQSNHVRQTAAVAAKLGLHCVALLENPIGTTAE
NYLTNGNRLLLDLFNTQIEMCDALTDPDAQLQTLATRIEAQGFRPYVIPV
GGSSALGAMGYVESALEIAQQCEEVVGLSSVVVASGSAGTHAGLAVGLEH
LMPDVELIGVTVSRSVAEQKPKVIALQQAIAGQLALADIHLWDDYFAPGY
GVPNDAGMEAVKLLASLEGVLLDPVYTGKAMAGLIDGISQKRFNDDGPIL
FIHTGGAPALFAYHPHV
Ligand information
Ligand IDDCS
InChIInChI=1S/C11H16N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,9,13,15H,3-5H2,1H3,(H,14,16)(H2,17,18,19)/t9-/m1/s1
InChIKeyNNRZSZJOQKAGTO-SECBINFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H]2CONC2=O)O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC2CONC2=O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H]2CONC2=O)c1O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN[CH]2CONC2=O)c1O
ACDLabs 10.04O=C2NOCC2NCc1c(cnc(c1O)C)COP(=O)(O)O
FormulaC11 H16 N3 O7 P
NameD-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-N,O-CYCLOSERYLAMIDE;
D-PYRIDOXYL-N,O-CYCLOSERYLAMIDE-5-MONOPHOSPHATE
ChEMBL
DrugBankDB02038
ZINCZINC000002043174
PDB chain4d9f Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4d9f Structural and Mutational Studies on Substrate Specificity and Catalysis of Salmonella typhimurium D-Cysteine Desulfhydrase.
Resolution2.61 Å
Binding residue
(original residue number in PDB)		N50 K51 K54 N79 G194 S195 A196 G197 T198 Y287 T315 G316 G317
Binding residue
(residue number reindexed from 1)		N42 K43 K46 N71 G186 S187 A188 G189 T190 Y276 T304 G305 G306
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K51 Y261 Y287
Catalytic site (residue number reindexed from 1) K43 Y250 Y276
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4d9f, PDBe:4d9f, PDBj:4d9f
PDBsum4d9f
PubMed22574144
UniProtQ8ZNT7|DCYD_SALTY D-cysteine desulfhydrase (Gene Name=dcyD)

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