Structure of PDB 4zoj Chain A Binding Site BS04

Receptor Information
>4zoj Chain A (length=341) Species: 419947 (Mycobacterium tuberculosis H37Ra) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSWPQILGRLTDNRDLARGQAAWAMDQIMTGNARPAQIAAFAVAMTMKAP
TADEVGELAGVMLSHAHPLPADTVPDDAVDVVGTGGDGVNTVNLSTMAAI
VVAAAGVPVVKHGNRAASSLSGGADTLEALGVRIDLGPDLVARSLAEVGI
GFCFAPRFHPSYRHAAAVRREIGVPTVFNLLGPLTNPARPRAGLIGCAFA
DLAEVMAGVFAARRSSVLVVHGDDGLDELTTTTTSTIWRVAAGSVDKLTF
DPAGFGFARAQLDQLAGGDAQANAAAVRAVLGGARGPVRDAVVLNAAGAI
VAHAGLEWLPAWEEGLRRASAAIDTGAAEQLLARWVRFGRQ
Ligand information
Ligand ID61L
InChIInChI=1S/C16H17NO2S/c1-10-7-8-12(16(18)19)13(9-10)17-15-11(2)5-4-6-14(15)20-3/h4-9,17H,1-3H3,(H,18,19)
InChIKeyWXFNVVGSUPMXIF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1ccc(C)c(c1SC)Nc2c(C(=O)O)ccc(c2)C
OpenEye OEToolkits 1.9.2Cc1ccc(c(c1)Nc2c(cccc2SC)C)C(=O)O
CACTVS 3.385CSc1cccc(C)c1Nc2cc(C)ccc2C(O)=O
FormulaC16 H17 N O2 S
Name4-methyl-2-{[2-methyl-6-(methylsulfanyl)phenyl]amino}benzoic acid
ChEMBL
DrugBank
ZINCZINC000584905327
PDB chain4zoj Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zoj Inhibitor bound in the active site of Mycobacterium tuberculosis anthranilate phosphoribosyltransferase (AnPRT; trpD).
Resolution1.96 Å
Binding residue
(original residue number in PDB)		N138 A179 P180 H183 Y186 R193 G206
Binding residue
(residue number reindexed from 1)		N114 A155 P156 H159 Y162 R169 G182
Annotation score1
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:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4zoj, PDBe:4zoj, PDBj:4zoj
PDBsum4zoj
PubMed
UniProtA5U4M0|TRPD_MYCTA Anthranilate phosphoribosyltransferase (Gene Name=trpD)

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