Structure of PDB 5bne Chain B Binding Site BS01

Receptor Information
>5bne Chain B (length=331) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSWPQILGRLTDNRDLARGQAAWAMDQIMTGNARPAQIAAFAVAMTMKAP
TADEVGELAGVMLSHAHPLPADTVPDDAVDVVGTGNLSTMAAIVVAAAGV
PVVKHGNRAAADTLEALGVRIDLGPDLVARSLAEVGIGFCFAPRFHPSYR
HAAAVRREIGVPTVFNLLGPLTNPARPRAGLIGCAFADLAEVMAGVFAAR
RSSVLVVHGDDGLDELTTTTTSTIWRVAAGSVDKLTFDPAGFGFARAQLD
QLAGDAQANAAAVRAVLGGARGPVRDAVVLNAAGAIVAHAGLSSRAEWLP
AWEEGLRRASAAIDTGAAEQLLARWVRFGRQ
Ligand information
Ligand ID7P3
InChIInChI=1S/C19H22NO8P/c21-18(22)14-6-2-3-7-16(14)20-17-9-8-13(12-15(17)19(23)24)28-10-4-1-5-11-29(25,26)27/h2-3,6-9,12,20H,1,4-5,10-11H2,(H,21,22)(H,23,24)(H2,25,26,27)
InChIKeyHYMLLKWKTLKWNS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C(=O)O)Nc2ccc(cc2C(=O)O)OCCCCCP(=O)(O)O
ACDLabs 12.01c1(C(=O)O)ccccc1Nc2c(cc(cc2)OCCCCCP(O)(O)=O)C(=O)O
CACTVS 3.385OC(=O)c1ccccc1Nc2ccc(OCCCCC[P](O)(O)=O)cc2C(O)=O
FormulaC19 H22 N O8 P
Name2-[(2-carboxyphenyl)amino]-5-[(5-phosphonopentyl)oxy]benzoic acid
ChEMBL
DrugBank
ZINCZINC000584905385
PDB chain5bne Chain B Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5bne Binding and mimicking of the phosphate-rich substrate, PRPP.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		N138 A179 P180 H183 Y186 R187 A190
Binding residue
(residue number reindexed from 1)		N107 A142 P143 H146 Y149 R150 A153
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: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:5bne, PDBe:5bne, PDBj:5bne
PDBsum5bne
PubMed
UniProtP9WFX5|TRPD_MYCTU Anthranilate phosphoribosyltransferase (Gene Name=trpD)

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