Structure of PDB 4pb4 Chain A Binding Site BS02

Receptor Information
>4pb4 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
CDLQGRVMPGFVLTGANQEHGILARADGAAEADIATRFPLGTRLRILPNA
ACATGAQFPAYQALAADGSVQTWERLHGW
Ligand information
Ligand ID2KZ
InChIInChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h1H,5H2,(H,6,7)(H,8,9)/b2-1+
InChIKeyABZHGLSYGDUSDL-OWOJBTEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N/C(=C/C(O)=O)C(O)=O
ACDLabs 12.01O=C(O)\C=C(\N)C(=O)O
OpenEye OEToolkits 1.9.2C(=C(\C(=O)O)/N)\C(=O)O
OpenEye OEToolkits 1.9.2C(=C(C(=O)O)N)C(=O)O
CACTVS 3.385NC(=CC(O)=O)C(O)=O
FormulaC4 H5 N O4
Name2-amino maleic acid;
(2E)-2-aminobut-2-enedioic acid
ChEMBL
DrugBank
ZINCZINC000167586219
PDB chain4pb4 Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pb4 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.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R141 H172 Y177
Binding residue
(residue number reindexed from 1)		R140 H171 Y176
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:4pb4, PDBe:4pb4, PDBj:4pb4
PDBsum4pb4
PubMed25715785
UniProtB2DFG5|DTHAD_DELSH D-threo-3-hydroxyaspartate dehydratase (Gene Name=dthadh)

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