Structure of PDB 3ix2 Chain A Binding Site BS02

Receptor Information
>3ix2 Chain A (length=262) Species: 233413 (Mycobacterium tuberculosis variant bovis AF2122/97) [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 IDAC2
InChIInChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)
InChIKeyMKUXAQIIEYXACX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc2c(n1COCCO)N=C(NC2=O)N
ACDLabs 10.04O=C1c2ncn(c2N=C(N1)N)COCCO
CACTVS 3.341NC1=Nc2n(COCCO)cnc2C(=O)N1
FormulaC8 H11 N5 O3
Name9-HYROXYETHOXYMETHYLGUANINE
ChEMBLCHEMBL184
DrugBankDB00787
ZINCZINC000001530555
PDB chain3ix2 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ix2 Crystal structure and molecular dynamics studies of purine nucleoside phosphorylase from Mycobacterium tuberculosis associated with acyclovir.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		A120 A121 G122 Y188 E189 V205 G206 M207 T230 N231 L241 V246
Binding residue
(residue number reindexed from 1)		A114 A115 G116 Y182 E183 V199 G200 M201 T224 N225 L235 V240
Annotation score1
Binding affinityBindingDB: Kd=12589nM
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:3ix2, PDBe:3ix2, PDBj:3ix2
PDBsum3ix2
PubMed22033138
UniProtP9WP01|PUNA_MYCTU Purine nucleoside phosphorylase (Gene Name=punA)

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