Structure of PDB 3ab2 Chain D Binding Site BS01

Receptor Information
>3ab2 Chain D (length=152) Species: 1718 (Corynebacterium glutamicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVLTGVATDKSEAKVTVLGISDKPGEAAKVFRALADAEINIDMVLQNVSS
VEDGTTDITFTCPRSDGRRAMEILKKLQNWTNVLYDDQVGKVSLVGAGMK
SHPGVTAEFMEALRDVNVNIELISTSEIRISVLIREDDLDAAARALHEQF
QL
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 chain3ab2 Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3ab2 Mechanism of concerted inhibition of {alpha}2{beta}2-type heterooligomeric aspartate kinase from Corynebacterium glutamicum
Resolution2.59 Å
Binding residue
(original residue number in PDB)		D25 K26 E29 A30 Q49
Binding residue
(residue number reindexed from 1)		D22 K23 E26 A27 Q46
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.2.4: aspartate kinase.
External links
PDB RCSB:3ab2, PDBe:3ab2, PDBj:3ab2
PDBsum3ab2
PubMed20573952
UniProtP26512|AK_CORGL Aspartokinase (Gene Name=lysC)

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