Structure of PDB 3wgb Chain B Binding Site BS01

Receptor Information
>3wgb Chain B (length=319) Species: 650 (Aeromonas jandaei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YIDLRSDTVTQPTDAMRQCMLHAEVGDDVYGEDPGVNALEAYGADLLGKE
AALFVPSGTMSNLLAVMSHCQRGEGAVLGSAAHIYRYEAQGSAVLGSVAL
QPVPMQDGSLALADVRAAIADDVHFTPTRLVCLENTHNGKVLPLPYLREM
RELVDEHGLQLHLDGARLFNAVVASGHTVRELVAPFDSVSICLSKGLGAP
VGSLLVGSHAFIARARRLRKMVGGGMRQAGILAQAGLFALQQHVVRLADD
HRRARQLAEGLAALRLDLAQVQTNMVFLQLPLLAFMKARGILFSGLRLVT
HLQIHDDDIEEVIDAFTEY
Ligand information
Ligand IDPLG
InChIInChI=1S/C10H15N2O7P/c1-6-10(15)8(3-11-4-9(13)14)7(2-12-6)5-19-20(16,17)18/h2,11,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)
InChIKeyFEVQWBMNLWUBTF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CNCC(O)=O)c1O
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1CNCC(=O)O)C
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNCC(=O)O)O
FormulaC10 H15 N2 O7 P
NameN-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE];
N-PYRIDOXYL-GLYCINE-5-MONOPHOSPHATE
ChEMBL
DrugBankDB02824
ZINCZINC000002046831
PDB chain3wgb Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wgb L-allo-Threonine aldolase with an H128Y/S292R mutation from Aeromonas jandaei DK-39 reveals the structural basis of changes in substrate stereoselectivity.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		S8 G60 T61 H85 E138 D168 A170 R171 K199
Binding residue
(residue number reindexed from 1)		S6 G58 T59 H83 E134 D164 A166 R167 K195
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.2.49: L-allo-threonine aldolase.
Gene Ontology
Molecular Function
GO:0008732 L-allo-threonine aldolase activity
GO:0016829 lyase activity
Biological Process
GO:0006520 amino acid metabolic process
GO:0006545 glycine biosynthetic process
GO:0006567 threonine catabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3wgb, PDBe:3wgb, PDBj:3wgb
PDBsum3wgb
PubMed24914980
UniProtO07051|LTAA_AERJA L-allo-threonine aldolase (Gene Name=ltaA)

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