Structure of PDB 3qs8 Chain A Binding Site BS05

Receptor Information
>3qs8 Chain A (length=346) 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
VAHAGLSSRAEWLPAWEEGLRRASAAIDTGAAEQLLARWVRFGRQI
Ligand information
Ligand ID17D
InChIInChI=1S/C14H12O2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)
InChIKeyFESDHLLVLYZNFY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)c1ccccc1Cc2ccccc2
ACDLabs 12.01O=C(O)c1ccccc1Cc2ccccc2
OpenEye OEToolkits 1.7.0c1ccc(cc1)Cc2ccccc2C(=O)O
FormulaC14 H12 O2
Name2-benzylbenzoic acid
ChEMBLCHEMBL1879588
DrugBank
ZINCZINC000000404457
PDB chain3qs8 Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qs8 The Substrate Capture Mechanism of Mycobacterium tuberculosis Anthranilate Phosphoribosyltransferase Provides a Mode for Inhibition.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		M86 G107 N138 A179 Y186 R193 L205 G206
Binding residue
(residue number reindexed from 1)		M62 G83 N114 A155 Y162 R169 L181 G182
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=4.74,Ki=18uM
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:3qs8, PDBe:3qs8, PDBj:3qs8
PDBsum3qs8
PubMed23363292
UniProtP9WFX5|TRPD_MYCTU Anthranilate phosphoribosyltransferase (Gene Name=trpD)

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