Structure of PDB 3wgc Chain C Binding Site BS01

Receptor Information
>3wgc Chain C (length=325) Species: 650 (Aeromonas jandaei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RYIDLRSDTVTQPTDAMRQCMLHAEVGDDVYGEDPGVNALEAYGADLLGK
EAALFVPSGTMSNLLAVMSHCQRGEGAVLGSAAHIYRYEAQGSAVLGSVA
LQPVPMQADGSLALADVRAAIAPDDVYFTPTRLVCLENTHNGKVLPLPYL
REMRELVDEHGLQLHLDGARLFNAVVASGHTVRELVAPFDSVSICLSKGL
GAPVGSLLVGSHAFIARARRLRKMVGGGMRQAGILAQAGLFALQQHVVRL
ADDHRRARQLAEGLAGIRLDLAQVQTNMVFLQLRAPLLAFMKARGILFSE
LRLVTHLQIHDDDIEEVIDAFTEYL
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 chain3wgc Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wgc L-allo-Threonine aldolase with an H128Y/S292R mutation from Aeromonas jandaei DK-39 reveals the structural basis of changes in substrate stereoselectivity.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		S8 G60 T61 H85 D168 A170 R171 K199 R313
Binding residue
(residue number reindexed from 1)		S7 G59 T60 H84 D167 A169 R170 K198 R302
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:3wgc, PDBe:3wgc, PDBj:3wgc
PDBsum3wgc
PubMed24914980
UniProtO07051|LTAA_AERJA L-allo-threonine aldolase (Gene Name=ltaA)

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