Structure of PDB 5e5g Chain B Binding Site BS03

Receptor Information
>5e5g Chain B (length=456) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNWTVDIPIPPLPTDLRTRLDAALAKPAAQQPTWPADQALAMRTVLESVP
PVTVPSEIVRLQEQLAQVAKGEAFLLQGGDCAETFMDNTEPHIRGNVRAL
LQMAVVLTYGASMPVVKVARIAGQYAKPRSADIDALGLRSYRGDMINGFA
PDAAAREHDPSRLVRAYANASAAMNLVRALTSSGLASLHLVHDWNREFVR
TSPAGARYEALATEIDRGLRFMSACGVADRNLQTAEIYASHEALVLDYER
AMLRLSDGDDGEPQLFDLSAHTVWIGERTRQIDGAHIAFAQVIANPVGVK
LGPNMTPELAVEYVERLDPHNKPGRLTLVSRMGNHKVRDLLPPIVEKVQA
TGHQVIWQCDPMHGNTHESSTGFKTRHFDRIVDEVQGFFEVHRALGTHPG
GIHVEITGENVTECLGGAQDISETDLAGRYETACDPRLNTQQSLELAFLV
AEMLRD
Ligand information
Ligand IDDTR
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-/m1/s1
InChIKeyQIVBCDIJIAJPQS-SECBINFHSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)Cc2c1ccccc1nc2
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
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N
FormulaC11 H12 N2 O2
NameD-TRYPTOPHAN
ChEMBLCHEMBL292303
DrugBankDB03225
ZINCZINC000000083317
PDB chain5e5g Chain B Residue 506 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5e5g Probing the Sophisticated Synergistic Allosteric Regulation of Aromatic Amino Acid Biosynthesis in Mycobacterium tuberculosis Using -Amino Acids.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		F91 R171 A174 N175
Binding residue
(residue number reindexed from 1)		F85 R165 A168 N169
Annotation score1
Binding affinityMOAD: Kd=700uM
PDBbind-CN: -logKd/Ki=3.15,Kd=700uM
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:5e5g, PDBe:5e5g, PDBj:5e5g
PDBsum5e5g
PubMed27128682
UniProtO53512|AROG_MYCTU Phospho-2-dehydro-3-deoxyheptonate aldolase AroG (Gene Name=aroG)

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