Structure of PDB 3nue Chain B Binding Site BS03

Receptor Information
>3nue Chain B (length=443) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMNWTVDIPIDQLPSLPPLPTDLRTRLDAALAKPAAQQPTWPADQALAM
RTVLESVPPVTVPSEIVRLQEQLAQVAKGEAFLLQGGDCAETFMDNTEPH
IRGNVRALLQMAVVLTYGASMPVVKVARIAGQYAKPRSADIDALGLRSYR
GDMINGFAPDAAAREHDPSRLVRAYANASAAMNLVRALTSSGLASLHLVH
DWNREFVRTSPAGARYEALATEIDRGLRFMSACGVADRNLQTAEIYASHE
ALVLDYERAMLRLSDGDDGEPQLFDLSAHTVWIGERTRQIDGAHIAFAQV
IANPVGVKLGPNMTPELAVEYVERLDPHNKPGRLTLVSRMGNHKVRDLLP
PIVEKVQATGHQVIWQCDPMHGNFKTRHFDRIVDEVQGFFEVHRALGTHP
GGIHVEITGENVTLAGRYEACDPRLNTQQSLELAFLVAEMLRD
Ligand information
Ligand IDTRP
InChIInChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
InChIKeyQIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)Cc2c1ccccc1nc2
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
CACTVS 3.341N[CH](Cc1c[nH]c2ccccc12)C(O)=O
CACTVS 3.341N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
FormulaC11 H12 N2 O2
NameTRYPTOPHAN
ChEMBLCHEMBL54976
DrugBankDB00150
ZINCZINC000000083315
PDB chain3nue Chain B Residue 9004 [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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PDB3nue Synergistic allostery, a sophisticated regulatory network for the control of aromatic amino acid biosynthesis in Mycobacterium tuberculosis
Resolution2.5 Å
Binding residue
(original residue number in PDB)		K123 A192 L194 N237 L238 T240
Binding residue
(residue number reindexed from 1)		K125 A194 L196 N239 L240 T242
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
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Biological Process
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Cellular Component
External links
PDB RCSB:3nue, PDBe:3nue, PDBj:3nue
PDBsum3nue
PubMed20667835
UniProtO53512|AROG_MYCTU Phospho-2-dehydro-3-deoxyheptonate aldolase AroG (Gene Name=aroG)

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