Structure of PDB 7zsq Chain C Binding Site BS01

Receptor Information
>7zsq Chain C (length=268) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VADPRPDPDELARRAAQVIADRTGIGEHDVAVVLGSGWLPAVAALGSPTT
VLPQAELPGFVPPTAAGHAGELLSVPIGAHRVLVLAGRIHAYEGHDLRYV
VHPVRAARAAGAQIMVLTNAAGGLRADLQVGQPVLISDHLNLTARSPLVG
GEFVDLTDAYSPRLRELARQSDPQLAEGVYAGLPGPHYETPAEIRMLQTL
GADLVGMSTVHETIAARAAGAEVLGVSLVTNLAAGITGEPLSHAEVLAAG
AASATRMGALLADVIARF
Ligand information
Ligand IDJTO
InChIInChI=1S/C13H12N3O5PS/c17-13-12-11(15-6-16-13)10(5-14-12)23-9-4-2-1-3-8(9)21-7-22(18,19)20/h1-6,14H,7H2,(H,15,16,17)(H2,18,19,20)
InChIKeyVOAJLIGXNWIOPN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)OCP(=O)(O)O)Sc2c[nH]c3c2N=CNC3=O
CACTVS 3.385O[P](O)(=O)COc1ccccc1Sc2c[nH]c3C(=O)NC=Nc23
FormulaC13 H12 N3 O5 P S
Name[2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]phenoxy]methylphosphonic acid
ChEMBL
DrugBank
ZINC
PDB chain7zsq Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7zsq Design, Synthesis, Biological Evaluation, and Crystallographic Study of Novel Purine Nucleoside Phosphorylase Inhibitors.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		G35 S36 R88 H90 Y92 N119 A120 A121 G122 Y188 E189 V205 M207 S208 N231
Binding residue
(residue number reindexed from 1)		G35 S36 R88 H90 Y92 N119 A120 A121 G122 Y188 E189 V205 M207 S208 N231
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.2.1: purine-nucleoside phosphorylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004731 purine-nucleoside phosphorylase activity
GO:0016757 glycosyltransferase activity
GO:0016763 pentosyltransferase activity
Biological Process
GO:0006139 nucleobase-containing compound metabolic process
GO:0006154 adenosine catabolic process
GO:0006161 deoxyguanosine catabolic process
GO:0009116 nucleoside metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7zsq, PDBe:7zsq, PDBj:7zsq
PDBsum7zsq
PubMed37134237
UniProtP9WP01|PUNA_MYCTU Purine nucleoside phosphorylase (Gene Name=punA)

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