Structure of PDB 5e2l Chain A Binding Site BS02

Receptor Information
>5e2l Chain A (length=462) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNWTVDIPIDQLPSLPPLPTDLRTRLDAALAKPAAQQPTWPADQALAMRT
VLESVPPVTVPSEIVRLQEQLAQVAKGEAFLLQGGDCAETFMDNTEPHIR
GNVRALLQMAVVLTYGASMPVVKVARIAGQYAKPRSADIDALGLRSYRGD
MINGFAPDAAAREHDPSRLVRAYANASAAMNLVRALTSSGLASLHLVHDW
NREFVRTSPAGARYEALATEIDRGLRFMSACGVADRNLQTAEIYASHEAL
VLDYERAMLRLSDGDDGEPQLFDLSAHTVWIGERTRQIDGAHIAFAQVIA
NPVGVKLGPNMTPELAVEYVERLDPHNKPGRLTLVSRMGNHKVRDLLPPI
VEKVQATGHQVIWQCDPMHGNTHESSTGFKTRHFDRIVDEVQGFFEVHRA
LGTHPGGIHVEITGENVTECLGGAQDISETDLAGRYETACDPRLNTQQSL
ELAFLVAEMLRD
Ligand information
Ligand IDDPN
InChIInChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1
InChIKeyCOLNVLDHVKWLRT-MRVPVSSYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@H](C(=O)O)N
CACTVS 3.370N[CH](Cc1ccccc1)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(C(=O)O)N
ACDLabs 12.01O=C(O)C(N)Cc1ccccc1
CACTVS 3.370N[C@H](Cc1ccccc1)C(O)=O
FormulaC9 H11 N O2
NameD-PHENYLALANINE
ChEMBLCHEMBL379630
DrugBankDB02556
ZINCZINC000000001927
PDB chain5e2l Chain A Residue 507 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5e2l Probing the Sophisticated Synergistic Allosteric Regulation of Aromatic Amino Acid Biosynthesis in Mycobacterium tuberculosis Using -Amino Acids.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		F91 R171 A174 N175
Binding residue
(residue number reindexed from 1)		F91 R171 A174 N175
Annotation score1
Binding affinityMOAD: Kd=93uM
PDBbind-CN: -logKd/Ki=4.03,Kd=93uM
Enzymatic activity
Enzyme Commision number 2.5.1.54: 3-deoxy-7-phosphoheptulonate synthase.
Gene Ontology
Molecular Function
GO:0003849 3-deoxy-7-phosphoheptulonate synthase activity
GO:0005515 protein binding
GO:0016740 transferase activity
GO:0030145 manganese ion binding
GO:0046872 metal ion binding
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009073 aromatic amino acid family biosynthetic process
GO:0009423 chorismate biosynthetic process
GO:0051260 protein homooligomerization
Cellular Component
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5e2l, PDBe:5e2l, PDBj:5e2l
PDBsum5e2l
PubMed27128682
UniProtO53512|AROG_MYCTU Phospho-2-dehydro-3-deoxyheptonate aldolase AroG (Gene Name=aroG)

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