Structure of PDB 3wqf Chain A Binding Site BS01

Receptor Information
>3wqf Chain A (length=378) Species: 518882 (Delftia sp. HT23) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTLLTLDTPAAVIDLDRMQRNIARMQQRMDAQGVRLRPHVKTSKSVPVAA
AQRAAGASGITVSTLKEAEQFFAAGTTDILYAVSMAPHRLPQALQLRRRG
CDLKLIVDSVAAAQAIAAFGREQGEAFEVWIEIDTDGHRSGVGADDTPLL
LAIGRTLHDGGMRLGGVLTHAGSSYELDTPEALQALAERERAGCVQAAEA
LRAAGLPCPVVSVGSTPTALAASRLDGVTEVRAGVYVFFDLVMRNIGVCA
AEDVALSVLATVIGHQADKGWAIVDAGWMAMSRDRGTARQKQDFGYGQVC
DLQGRVMPGFVLTGANQEHGILARADGAAEADIATRFPLGTRLRILPNHA
CATGAQFPAYQALAADGSVQTWERLHGW
Ligand information
Ligand IDPLP
InChIInChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
InChIKeyNGVDGCNFYWLIFO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1C=O)C
FormulaC8 H10 N O6 P
NamePYRIDOXAL-5'-PHOSPHATE;
VITAMIN B6 Phosphate
ChEMBLCHEMBL82202
DrugBankDB00114
ZINCZINC000001532514
PDB chain3wqf 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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PDB3wqf Structural insights into the substrate stereospecificity of D-threo-3-hydroxyaspartate dehydratase from Delftia sp. HT23: a useful enzyme for the synthesis of optically pure L-threo- and D-erythro-3-hydroxyaspartate
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H41 K43 R141 H172 Y177 S217 T218 R234 A235 G236
Binding residue
(residue number reindexed from 1)		H39 K41 R139 H170 Y175 S215 T216 R232 A233 G234
Annotation score1
Enzymatic activity
Enzyme Commision number 4.3.1.27: threo-3-hydroxy-D-aspartate ammonia-lyase.
Gene Ontology
Molecular Function
GO:0008721 D-serine ammonia-lyase activity
GO:0016829 lyase activity
GO:0016841 ammonia-lyase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0036088 D-serine catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3wqf, PDBe:3wqf, PDBj:3wqf
PDBsum3wqf
PubMed25715785
UniProtB2DFG5|DTHAD_DELSH D-threo-3-hydroxyaspartate dehydratase (Gene Name=dthadh)

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