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Structure of PDB 4giu Chain A Binding Site BS04

Receptor Information >4giu 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] VPSWPQILGRLTDNRDLARGQAAWAMDQIMTGNARPAQIAAFAVAMTMKA PTADEVGELAGVMLSHAHPLPADTVPDDAVDVVGTGGDGVNTVNLSTMAA IVVAAAGVPVVKHGNRAASSLSGGADTLEALGVRIDLGPDLVARSLAEVG IGFCFAPRFHPSYRHAAAVRREIGVPTVFNLLGPLTNPARPRAGLIGCAF ADLAEVMAGVFAARRSSVLVVHGDDGLDELTTTTTSTIWRVAAGSVDKLT FDPAGFGFARAQLDQLAGGDAQANAAAVRAVLGGARGPVRDAVVLNAAGA IVAHAGLSSRAEWLPAWEEGLRRASAAIDTGAAEQLLARWVRFGRQ

Ligand information Ligand ID 636 InChI InChI=1S/C16H15NO4/c1-9-6-7-11(15(18)19)13(8-9)17-14-10(2)4-3-5-12(14)16(20)21/h3-8,17H,1-2H3,(H,18,19)(H,20,21) InChIKey AQDGEUMMMQRBPR-UHFFFAOYSA-N SMILES Software SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(c(c1)Nc2c(cccc2C(=O)O)C)C(=O)O CACTVS 3.370 Cc1ccc(C(O)=O)c(Nc2c(C)cccc2C(O)=O)c1 ACDLabs 12.01 O=C(O)c2c(Nc1c(cccc1C(=O)O)C)cc(cc2)C Formula C16 H15 N O4 Name 2-[(2-carboxy-5-methylphenyl)amino]-3-methylbenzoic acid ChEMBL CHEMBL4516463 DrugBank ZINC ZINC000034461226 PDB chain 4giu Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 4giu Repurposing the Chemical Scaffold of the Anti-Arthritic Drug Lobenzarit to Target Tryptophan Biosynthesis in Mycobacterium tuberculosis. Resolution 1.667 Å Binding residue (original residue number in PDB) G137 N138 A179 H183 Y186 R193 G206 Binding residue (residue number reindexed from 1) G114 N115 A156 H160 Y163 R170 G183 Annotation score 1 Binding affinity MOAD: Ki=4.7uM PDBbind-CN: -logKd/Ki=5.33,Ki=4.7uM

Enzymatic activity Catalytic site (original residue number in PDB) V106 Catalytic site (residue number reindexed from 1) V83 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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