Structure of PDB 7zsr Chain A Binding Site BS01

Receptor Information
>7zsr Chain A (length=262) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPDELARRAAQVIADRTGIGEHDVAVVLGSGWLPAVAALGSPTTVLPQAE
LPGFVPPTAAGHAGELLSVPIGAHRVLVLAGRIHAYEGHDLRYVVHPVRA
ARAAGAQIMVLTNAAGGLRADLQVGQPVLISDHLNLTARSPLVGGEFVDL
TDAYSPRLRELARQSDPQLAEGVYAGLPGPHYETPAEIRMLQTLGADLVG
MSTVHETIAARAAGAEVLGVSLVTNLAAGITGEPLSHAEVLAAGAASATR
MGALLADVIARF
Ligand information
Ligand IDJSI
InChIInChI=1S/C14H11BrN3O4PS/c15-9-1-2-10(8(5-9)3-4-23(20,21)22)24-11-6-16-13-12(11)17-7-18-14(13)19/h1-7,16H,(H,17,18,19)(H2,20,21,22)/b4-3+
InChIKeyMGDUXLLRMUSBMA-ONEGZZNKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1Br)/C=C/P(=O)(O)O)Sc2c[nH]c3c2N=CNC3=O
CACTVS 3.385O[P](O)(=O)\C=C\c1cc(Br)ccc1Sc2c[nH]c3C(=O)NC=Nc23
OpenEye OEToolkits 2.0.7c1cc(c(cc1Br)C=CP(=O)(O)O)Sc2c[nH]c3c2N=CNC3=O
CACTVS 3.385O[P](O)(=O)C=Cc1cc(Br)ccc1Sc2c[nH]c3C(=O)NC=Nc23
FormulaC14 H11 Br N3 O4 P S
Name[(~{E})-2-[5-bromanyl-2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]phenyl]ethenyl]phosphonic acid
ChEMBL
DrugBank
ZINC
PDB chain7zsr Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7zsr Design, Synthesis, Biological Evaluation, and Crystallographic Study of Novel Purine Nucleoside Phosphorylase Inhibitors.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		G35 S36 R88 H90 N119 A120 A121 G122 Y188 E189 V205 M207 S208 T230 N231
Binding residue
(residue number reindexed from 1)		G29 S30 R82 H84 N113 A114 A115 G116 Y182 E183 V199 M201 S202 T224 N225
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:7zsr, PDBe:7zsr, PDBj:7zsr
PDBsum7zsr
PubMed37134237
UniProtP9WP01|PUNA_MYCTU Purine nucleoside phosphorylase (Gene Name=punA)

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