Structure of PDB 4zok Chain A Binding Site BS03

Receptor Information
>4zok Chain A (length=342) 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
VAHAGLSEWLPAWEEGLRRASAAIDTGAAEQLLARWVRFGRQ
Ligand information
Ligand ID62L
InChIInChI=1S/C16H17NO4S/c1-10-7-8-12(16(18)19)13(9-10)17-15-11(2)5-4-6-14(15)22(3,20)21/h4-9,17H,1-3H3,(H,18,19)
InChIKeyATXRRHMCJFBFND-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(C(O)=O)c(Nc2c(C)cccc2[S](C)(=O)=O)c1
OpenEye OEToolkits 1.9.2Cc1ccc(c(c1)Nc2c(cccc2S(=O)(=O)C)C)C(=O)O
ACDLabs 12.01c2ccc(C)c(Nc1c(C(O)=O)ccc(c1)C)c2S(=O)(=O)C
FormulaC16 H17 N O4 S
Name4-methyl-2-{[2-methyl-6-(methylsulfonyl)phenyl]amino}benzoic acid
ChEMBL
DrugBank
ZINCZINC000584905151
PDB chain4zok 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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PDB4zok Inhibitor bound in the active site of Mycobacterium tuberculosis anthranilate phosphoribosyltransferase (AnPRT; trpD).
Resolution2.34 Å
Binding residue
(original residue number in PDB)		P180 R187 A190 A191
Binding residue
(residue number reindexed from 1)		P156 R163 A166 A167
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:4zok, PDBe:4zok, PDBj:4zok
PDBsum4zok
PubMed
UniProtA5U4M0|TRPD_MYCTA Anthranilate phosphoribosyltransferase (Gene Name=trpD)

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