Structure of PDB 3wqe Chain A Binding Site BS01

Receptor Information
>3wqe Chain A (length=379) Species: 518882 (Delftia sp. HT23) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QDTLLTLDTPAAVIDLDRMQRNIARMQQRMDAQGVRLRPHVKTSKSVPVA
AAQRAAGASGITVSTLKEAEQFFAAGTTDILYAVSMAPHRLPQALQLRRR
GCDLKLIVDSVAAAQAIAAFGREQGEAFEVWIEIDTDGHRSGVGADDTPL
LLAIGRTLHDGGMRLGGVLTHAGSSYELDTPEALQALAERERAGCVQAAE
ALRAAGLPCPVVSVGSTPTALAASRLDGVTEVRAGVYVFFDLVMRNIGVC
AAEDVALSVLATVIGHQADKGWAIVDAGWMAMSRDRGTARQKQDFGYGQV
CDLQGRVMPGFVLTGANQEHGILARADGAAEADIATRFPLGTRLRILPNH
ACATGAQFPAYQALAADGSVQTWERLHGW
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 chain3wqe 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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PDB3wqe 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
Resolution1.6 Å
Binding residue
(original residue number in PDB)		H41 K43 R141 H172 Y177 T218 R234 A235 G236 V237
Binding residue
(residue number reindexed from 1)		H40 K42 R140 H171 Y176 T217 R233 A234 G235 V236
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:3wqe, PDBe:3wqe, PDBj:3wqe
PDBsum3wqe
PubMed25715785
UniProtB2DFG5|DTHAD_DELSH D-threo-3-hydroxyaspartate dehydratase (Gene Name=dthadh)

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