Structure of PDB 5e4n Chain B Binding Site BS01

Receptor Information
>5e4n Chain B (length=454) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNWTVDIPILPPLPTDLRTRLDAALAKPAAQQPTWPADQALAMRTVLESV
PPVTVPSEIVRLQEQLAQVAKGEAFLLQGGDCAETFMDNTEPHIRGNVRA
LLQMAVVLTYGASMPVVKVARIAGQYAKPRSADIDALGLRSYRGDMINGF
APDAAAREHDPSRLVRAYANASAAMNLVRALTSSGLASLHLVHDWNREFV
RTSPAGARYEALATEIDRGLRFMSACGVADRNLQTAEIYASHEALVLDYE
RAMLRLSDGEPQLFDLSAHTVWIGERTRQIDGAHIAFAQVIANPVGVKLG
PNMTPELAVEYVERLDPHNKPGRLTLVSRMGNHKVRDLLPPIVEKVQATG
HQVIWQCDPMHGNTHESSTGFKTRHFDRIVDEVQGFFEVHRALGTHPGGI
HVEITGENVTECLGGAQDISETDLAGRYETACDPRLNTQQSLELAFLVAE
MLRD
Ligand information
Ligand IDDTY
InChIInChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1
InChIKeyOUYCCCASQSFEME-MRVPVSSYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)Cc1ccc(O)cc1
CACTVS 3.341N[C@H](Cc1ccc(O)cc1)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1CC(C(=O)O)N)O
CACTVS 3.341N[CH](Cc1ccc(O)cc1)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C[C@H](C(=O)O)N)O
FormulaC9 H11 N O3
NameD-TYROSINE
ChEMBLCHEMBL1076637
DrugBankDB03839
ZINCZINC000000002234
PDB chain5e4n Chain A Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5e4n Probing the Sophisticated Synergistic Allosteric Regulation of Aromatic Amino Acid Biosynthesis in Mycobacterium tuberculosis Using -Amino Acids.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		W3 Y173 A174
Binding residue
(residue number reindexed from 1)		W3 Y168 A169
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5e4n, PDBe:5e4n, PDBj:5e4n
PDBsum5e4n
PubMed27128682
UniProtO53512|AROG_MYCTU Phospho-2-dehydro-3-deoxyheptonate aldolase AroG (Gene Name=aroG)

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