Structure of PDB 1i80 Chain C Binding Site BS01

Receptor Information
>1i80 Chain C (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 ID9HX
InChIInChI=1S/C6H5N3O/c10-6-5-4(1-2-7-5)8-3-9-6/h1-3,7H,(H,8,9,10)
InChIKeyUWMXUDUWVFWJPX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=C1NC=Nc2cc[nH]c12
OpenEye OEToolkits 1.5.0c1c[nH]c2c1N=CNC2=O
ACDLabs 10.04O=C1c2c(N=CN1)ccn2
FormulaC6 H5 N3 O
Name9-DEAZAHYPOXANTHINE
ChEMBLCHEMBL1230671
DrugBankDB04095
ZINCZINC000012504135
PDB chain1i80 Chain C Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1i80 Structures of purine nucleoside phosphorylase from Mycobacterium tuberculosis in complexes with immucillin-H and its pieces.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		A120 A121 G122 Y188 E189 V205 G206 M207 T230 N231
Binding residue
(residue number reindexed from 1)		A114 A115 G116 Y182 E183 V199 G200 M201 T224 N225
Annotation score1
Binding affinityMOAD: Kd=0.39uM
PDBbind-CN: -logKd/Ki=6.41,Kd=0.39uM
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) S30 H62 H84 Y86 E87 A114 M201 S202 N225 A227 H237
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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Biological Process
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Cellular Component
External links
PDB RCSB:1i80, PDBe:1i80, PDBj:1i80
PDBsum1i80
PubMed11444966
UniProtP9WP01|PUNA_MYCTU Purine nucleoside phosphorylase (Gene Name=punA)

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