Structure of PDB 3ab4 Chain A Binding Site BS01

Receptor Information
>3ab4 Chain A (length=370) Species: 1718 (Corynebacterium glutamicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALVVQKYGGSSLESAERIRNVAERIVATKKAGNDVVVVCSAMGDTTDELL
ELAAAVNPVPPAREMDMLLTAGERISNALVAMAIESLGAEAQSFTGSVTP
GRVREALDEGKICIVGGSDTTAVALAAALNADVCEIYSDVDGVYTADPRI
VPNAQKLEKLSFEEMLELAAVGSKILVLRSVEYARAFNVPLRVRSSYSND
PGTLIAGSMEDIPVEEAVLTGVATDKSEAKVTVLGISDKPGEAAKVFRAL
ADAEINIDMVLQNVFSDGTTDITFTCPRSDGRRAMEILKKLQVQGNWTNV
LYDDQVGKVSLVGAGMKSHPGVTAEFMEALRDVNVNIELISTSEIRISVL
IREDDLDAAARALHEQFQLG
Ligand information
Ligand IDTHR
InChIInChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
InChIKeyAYFVYJQAPQTCCC-GBXIJSLDSA-N
SMILES
SoftwareSMILES
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
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
FormulaC4 H9 N O3
NameTHREONINE
ChEMBLCHEMBL291747
DrugBankDB00156
ZINCZINC000000895103
PDB chain3ab4 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ab4 Mechanism of concerted inhibition of {alpha}2{beta}2-type heterooligomeric aspartate kinase from Corynebacterium glutamicum
Resolution2.47 Å
Binding residue
(original residue number in PDB)		K275 G277 E278 A279 Q298
Binding residue
(residue number reindexed from 1)		K239 G241 E242 A243 Q262
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.2.4: aspartate kinase.
Gene Ontology
Molecular Function
GO:0004072 aspartate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009085 lysine biosynthetic process
GO:0009088 threonine biosynthetic process
GO:0009089 lysine biosynthetic process via diaminopimelate
GO:0009090 homoserine biosynthetic process
GO:0016310 phosphorylation
GO:0019877 diaminopimelate biosynthetic 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:3ab4, PDBe:3ab4, PDBj:3ab4
PDBsum3ab4
PubMed20573952
UniProtP26512|AK_CORGL Aspartokinase (Gene Name=lysC)

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