Structure of PDB 8c25 Chain B Binding Site BS01

Receptor Information
>8c25 Chain B (length=263) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDPDELARRAAQVIADRTGIGEHDVAVVLGSGWLPAVAALGSPTTVLPQA
ELPGFVPPTAAGHAGELLSVPIGAHRVLVLAGRIHAYEGHDLRYVVHPVR
AARAAGAQIMVLTNAAGGLRADLQVGQPVLISDHLNLTARSPLVGGEFVD
LTDAYSPRLRELARQSDPQLAEGVYAGLPGPHYETPAEIRMLQTLGADLV
GMSTVHETIAARAAGAEVLGVSLVTNLAAGITGEPLSHAEVLAAGAASAT
RMGALLADVIARF
Ligand information
Ligand IDJU9
InChIInChI=1S/C15H14N3O5PS/c1-23-10-3-2-9(4-5-24(20,21)22)11(6-10)25-12-7-16-14-13(12)17-8-18-15(14)19/h2-8,16H,1H3,(H,17,18,19)(H2,20,21,22)/b5-4+
InChIKeyKJWNOOLCCNIVMI-SNAWJCMRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(c(c1)Sc2c[nH]c3c2N=CNC3=O)C=CP(=O)(O)O
OpenEye OEToolkits 2.0.7COc1ccc(c(c1)Sc2c[nH]c3c2N=CNC3=O)/C=C/P(=O)(O)O
CACTVS 3.385COc1ccc(C=C[P](O)(O)=O)c(Sc2c[nH]c3C(=O)NC=Nc23)c1
CACTVS 3.385COc1ccc(/C=C/[P](O)(O)=O)c(Sc2c[nH]c3C(=O)NC=Nc23)c1
FormulaC15 H14 N3 O5 P S
Name[(~{E})-2-[4-methoxy-2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]phenyl]ethenyl]phosphonic acid
ChEMBL
DrugBank
ZINC
PDB chain8c25 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8c25 Design, Synthesis, Biological Evaluation, and Crystallographic Study of Novel Purine Nucleoside Phosphorylase Inhibitors.
Resolution1.56 Å
Binding residue
(original residue number in PDB)		G35 S36 R88 H90 N119 A120 A121 G122 Y188 E189 V205 M207 S208 T230 N231 H243
Binding residue
(residue number reindexed from 1)		G30 S31 R83 H85 N114 A115 A116 G117 Y183 E184 V200 M202 S203 T225 N226 H238
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:8c25, PDBe:8c25, PDBj:8c25
PDBsum8c25
PubMed37134237
UniProtP9WP01|PUNA_MYCTU Purine nucleoside phosphorylase (Gene Name=punA)

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