Structure of PDB 4m0r Chain B Binding Site BS01

Receptor Information
>4m0r Chain B (length=342) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSWPQILGRLTDNRDLARGQAAWAMDQIMTGNARPAQIAAFAVAMTMKAP
TADEVGELAGVMLSHAHPLPADTVPDDAVDVVGTGTVNLSTMAAIVVAAA
GVPVVKHGNRASSLSGGADTLEALGVRIDLGPDLVARSLAEVGIGFCFAP
RFHPSYRHAAAVRREIGVPTVFNLLGPLTNPARPRAGLIGCAFADLAEVM
AGVFAARRSSVLVVHGDDGLDELTTTTTSTIWRVAAGSVDKLTFDPAGFG
FARAQLDQLAGGDAQANAAAVRAVLGGARGPVRDAVVLNAAGAIVAHAGL
SSRAEWLPAWEEGLRRASAAIDTGAAEQLLARWVRFGRQILE
Ligand information
Ligand ID644
InChIInChI=1S/C21H16N2O6/c24-19(25)12-6-1-3-8-14(12)22-16-10-5-11-17(18(16)21(28)29)23-15-9-4-2-7-13(15)20(26)27/h1-11,22-23H,(H,24,25)(H,26,27)(H,28,29)
InChIKeyKUKYCRSGSBMBMX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccccc1Nc2cccc(Nc3ccccc3C(O)=O)c2C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)O)Nc2cccc(c2C(=O)O)Nc3ccccc3C(=O)O
ACDLabs 12.01O=C(O)c1ccccc1Nc3cccc(Nc2c(C(=O)O)cccc2)c3C(=O)O
FormulaC21 H16 N2 O6
Name2,6-bis[(2-carboxyphenyl)amino]benzoic acid
ChEMBLCHEMBL4449602
DrugBank
ZINCZINC000098208533
PDB chain4m0r Chain B Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4m0r Repurposing the Chemical Scaffold of the Anti-Arthritic Drug Lobenzarit to Target Tryptophan Biosynthesis in Mycobacterium tuberculosis.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		N138 S145 A179 P180 H183 Y186 R187 A190 R193 R194 G206
Binding residue
(residue number reindexed from 1)		N109 S115 A149 P150 H153 Y156 R157 A160 R163 R164 G176
Annotation score2
Binding affinityMOAD: Ki=6.2uM
Enzymatic activity
Catalytic site (original residue number in PDB) V106
Catalytic site (residue number reindexed from 1) V82
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4m0r, PDBe:4m0r, PDBj:4m0r
PDBsum4m0r
PubMed24623674
UniProtP9WFX5|TRPD_MYCTU Anthranilate phosphoribosyltransferase (Gene Name=trpD)

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