Structure of PDB 4giu Chain B Binding Site BS04

Receptor Information
>4giu Chain B (length=346) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPSWPQILGRLTDNRDLARGQAAWAMDQIMTGNARPAQIAAFAVAMTMKA
PTADEVGELAGVMLSHAHPLPADTVPDDAVDVVGTGGDGVNTVNLSTMAA
IVVAAAGVPVVKHGNRAASSLSGGADTLEALGVRIDLGPDLVARSLAEVG
IGFCFAPRFHPSYRHAAAVRREIGVPTVFNLLGPLTNPARPRAGLIGCAF
ADLAEVMAGVFAARRSSVLVVHGDDGLDELTTTTTSTIWRVAAGSVDKLT
FDPAGFGFARAQLDQLAGGDAQANAAAVRAVLGGARGPVRDAVVLNAAGA
IVAHAGLSSRAEWLPAWEEGLRRASAAIDTGAAEQLLARWVRFGRQ
Ligand information
Ligand ID636
InChIInChI=1S/C16H15NO4/c1-9-6-7-11(15(18)19)13(8-9)17-14-10(2)4-3-5-12(14)16(20)21/h3-8,17H,1-2H3,(H,18,19)(H,20,21)
InChIKeyAQDGEUMMMQRBPR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc(c(c1)Nc2c(cccc2C(=O)O)C)C(=O)O
CACTVS 3.370Cc1ccc(C(O)=O)c(Nc2c(C)cccc2C(O)=O)c1
ACDLabs 12.01O=C(O)c2c(Nc1c(cccc1C(=O)O)C)cc(cc2)C
FormulaC16 H15 N O4
Name2-[(2-carboxy-5-methylphenyl)amino]-3-methylbenzoic acid
ChEMBLCHEMBL4516463
DrugBank
ZINCZINC000034461226
PDB chain4giu Chain B Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4giu Repurposing the Chemical Scaffold of the Anti-Arthritic Drug Lobenzarit to Target Tryptophan Biosynthesis in Mycobacterium tuberculosis.
Resolution1.667 Å
Binding residue
(original residue number in PDB)		N138 A179 H183 Y186 R193 G206
Binding residue
(residue number reindexed from 1)		N115 A156 H160 Y163 R170 G183
Annotation score1
Binding affinityMOAD: Ki=4.7uM
Enzymatic activity
Catalytic site (original residue number in PDB) V106
Catalytic site (residue number reindexed from 1) V83
Enzyme Commision number 2.4.2.18: anthranilate phosphoribosyltransferase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004048 anthranilate phosphoribosyltransferase activity
GO:0016757 glycosyltransferase activity
GO:0016763 pentosyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0000162 tryptophan biosynthetic process
Cellular Component
GO:0005576 extracellular region
GO:0005829 cytosol
GO:0005886 plasma membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4giu, PDBe:4giu, PDBj:4giu
PDBsum4giu
PubMed24623674
UniProtP9WFX5|TRPD_MYCTU Anthranilate phosphoribosyltransferase (Gene Name=trpD)

[Back to BioLiP]