Structure of PDB 3scz Chain A Binding Site BS01

Receptor Information
>3scz Chain A (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 IDHPA
InChIInChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
InChIKeyFDGQSTZJBFJUBT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1c2c(N=CN1)ncn2
OpenEye OEToolkits 1.5.0c1[nH]c2c(n1)N=CNC2=O
CACTVS 3.341O=C1NC=Nc2nc[nH]c12
FormulaC5 H4 N4 O
NameHYPOXANTHINE
ChEMBLCHEMBL1427
DrugBankDB04076
ZINCZINC000018153302
PDB chain3scz Chain A Residue 269 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3scz Combining crystallographic, thermodynamic, and molecular dynamics studies of Mycobacterium tuberculosis purine nucleoside phosphorylase
Resolution1.95 Å
Binding residue
(original residue number in PDB)		G122 Y188 E189 G206 M207 N231
Binding residue
(residue number reindexed from 1)		G117 Y183 E184 G201 M202 N226
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S36 H68 H90 Y92 E93 A120 M207 S208 N231 A233 H243
Catalytic site (residue number reindexed from 1) S31 H63 H85 Y87 E88 A115 M202 S203 N226 A228 H238
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:3scz, PDBe:3scz, PDBj:3scz
PDBsum3scz
PubMed
UniProtP9WP01|PUNA_MYCTU Purine nucleoside phosphorylase (Gene Name=punA)

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