Structure of PDB 3wqe Chain B Binding Site BS01

Receptor Information
>3wqe Chain B (length=389) Species: 518882 (Delftia sp. HT23) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHHHAMSMQDTLLTLDTPAAVIDLDRMQRNIARMQQRMDAQGVRLRPH
VKTSKSVPVAAAQRAAGASGITVSTLKEAEQFFAAGTTDILYAVSMAPHR
LPQALQLRRRGCDLKLIVDSVAAAQAIAAFGREQGEAFEVWIEIDTDGHR
SGVGADDTPLLLAIGRTLHDGGMRLGGVLTHAGSSYELDTPEALQALAER
ERAGCVQAAEALRAAGLPCPVVSVGSTPTALAASRLDGVTEVRAGVYVFF
DLVMRNIGVCAAEDVALSVLATVIGHQADKGWAIVDAGWMAMSRDRGTAR
QKQDFGYGQVCDLQGRVMPGFVLTGANQEHGILARADGAAEADIATRFPL
GTRLRILPNHACATGAQFPAYQALAADGSVQTWERLHGW
Ligand information
Ligand ID2TL
InChIInChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1
InChIKeyAYFVYJQAPQTCCC-PWNYCUMCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C@@H](O)[C@@H](N)C(O)=O
OpenEye OEToolkits 1.5.0C[C@H]([C@H](C(=O)O)N)O
ACDLabs 10.04O=C(O)C(N)C(O)C
OpenEye OEToolkits 1.5.0CC(C(C(=O)O)N)O
CACTVS 3.341C[CH](O)[CH](N)C(O)=O
FormulaC4 H9 N O3
NameD-allothreonine
ChEMBLCHEMBL319354
DrugBankDB03700
ZINCZINC000000895399
PDB chain3wqe 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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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)		N318 Q319
Binding residue
(residue number reindexed from 1)		N327 Q328
Annotation score2
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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