Structure of PDB 3r88 Chain B Binding Site BS04

Receptor Information
>3r88 Chain B (length=344) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSWPQILGRLTDNRDLARGQAAWAMDQIMTGNARPAQIAAFAVAMTMKAP
TADEVGELAGVMLSHAHPLPADTVPDDAVDVVGTGGDGVNTVNLSTMAAI
VVAAAGVPVVKHGNRAASSLSGGADTLEALGVRIDLGPDLVARSLAEVGI
GFCFAPRFHPSYRHAAAVRREIGVPTVFNLLGPLTNPARPRAGLIGCAFA
DLAEVMAGVFAARRSSVLVVHGDDGLDELTTTTTSTIWRVAAGSVDKLTF
DPAGFGFARAQLDQLAGGDAQANAAAVRAVLGGARGPVRDAVVLNAAGAI
VAHAGLSAEWLPAWEEGLRRASAAIDTGAAEQLLARWVRFGRQI
Ligand information
Ligand ID14F
InChIInChI=1S/C9H11NO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,10H2,1-2H3,(H,11,12)
InChIKeyHJVAVGOPTDJYOJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1cc(N)c(cc1OC)C(O)=O
ACDLabs 12.01O=C(O)c1c(cc(OC)c(OC)c1)N
OpenEye OEToolkits 1.7.0COc1cc(c(cc1OC)N)C(=O)O
FormulaC9 H11 N O4
Name2-amino-4,5-dimethoxybenzoic acid
ChEMBL
DrugBank
ZINCZINC000000154784
PDB chain3r88 Chain B Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3r88 The Substrate Capture Mechanism of Mycobacterium tuberculosis Anthranilate Phosphoribosyltransferase Provides a Mode for Inhibition.
Resolution1.73 Å
Binding residue
(original residue number in PDB)		N138 A179 P180 H183 Y186 R187 A190
Binding residue
(residue number reindexed from 1)		N114 A155 P156 H159 Y162 R163 A166
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=4.82,Ki=15uM
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:3r88, PDBe:3r88, PDBj:3r88
PDBsum3r88
PubMed23363292
UniProtP9WFX5|TRPD_MYCTU Anthranilate phosphoribosyltransferase (Gene Name=trpD)

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