Structure of PDB 3aaw Chain C Binding Site BS02

Receptor Information
>3aaw Chain C (length=392) Species: 1718 (Corynebacterium glutamicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MALVVQKYGGSSLESAERIRNVAERIVATKKAGNDVVVVCSAMGDTTDEL
LELAAAVNPVPPAREMDMLLTAGERISNALVAMAIESLGAEAQSFTGSQD
VTPGRVREALDEGKICIVAGFQGVNKRDVTTLGRGGSDTTAVALAAALNA
DVCEIYSDVDGVYTADPRIVPNAQKLEKLSFEEMLELAAVGSKILVLRSV
EYARAFNVPLRVRSSYSNDPGTLIAGSMEDIPVEEAVLTGVATDKSEAKV
TVLGISDKPGEAAKVFRALADAEINIDMVLQNVSSVEDGTTDITFTCPRS
DGRRAMEILKKLQVQGNWTNVLYDDQVGKVSLVGAGMKSHPGVTAEFMEA
LRDVNVNIELISTSEIRISVLIREDDLDAAARALHEQFQLGG
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 chain3aaw Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3aaw Mechanism of concerted inhibition of {alpha}2{beta}2-type heterooligomeric aspartate kinase from Corynebacterium glutamicum
Resolution2.5 Å
Binding residue
(original residue number in PDB)		K275 G277 E278 A279 Q298
Binding residue
(residue number reindexed from 1)		K258 G260 E261 A262 Q281
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:3aaw, PDBe:3aaw, PDBj:3aaw
PDBsum3aaw
PubMed20573952
UniProtP26512|AK_CORGL Aspartokinase (Gene Name=lysC)

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