Structure of PDB 1i80 Chain A Binding Site BS02
Receptor Information
>1i80 Chain A (length=266) Species:
1773
(Mycobacterium tuberculosis) [
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DPRPDPDELARRAAQVIADRTGIGEHDVAVVLGSGWLPAVAALGSPTTVL
PQAELPGFVPPTAAGHAGELLSVPIGAHRVLVLAGRIHAYEGHDLRYVVH
PVRAARAAGAQIMVLTNAAGGLRADLQVGQPVLISDHLNLTARSPLVGGE
FVDLTDAYSPRLRELARQSDPQLAEGVYAGLPGPHYETPAEIRMLQTLGA
DLVGMSTVHETIAARAAGAEVLGVSLVTNLAAGITGEPLSHAEVLAAGAA
SATRMGALLADVIARF
Ligand information
Ligand ID
9HX
InChI
InChI=1S/C6H5N3O/c10-6-5-4(1-2-7-5)8-3-9-6/h1-3,7H,(H,8,9,10)
InChIKey
UWMXUDUWVFWJPX-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.341
O=C1NC=Nc2cc[nH]c12
OpenEye OEToolkits 1.5.0
c1c[nH]c2c1N=CNC2=O
ACDLabs 10.04
O=C1c2c(N=CN1)ccn2
Formula
C6 H5 N3 O
Name
9-DEAZAHYPOXANTHINE
ChEMBL
CHEMBL1230671
DrugBank
DB04095
ZINC
ZINC000012504135
PDB chain
1i80 Chain A Residue 301 [
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Receptor-Ligand Complex Structure
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PDB
1i80
Structures of purine nucleoside phosphorylase from Mycobacterium tuberculosis in complexes with immucillin-H and its pieces.
Resolution
2.0 Å
Binding residue
(original residue number in PDB)
A120 A121 G122 E189 V205 G206 M207 N231
Binding residue
(residue number reindexed from 1)
A118 A119 G120 E187 V203 G204 M205 N229
Annotation score
1
Binding affinity
MOAD
: 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)
S34 H66 H88 Y90 E91 A118 M205 S206 N229 A231 H241
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
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1i80
,
PDBe:1i80
,
PDBj:1i80
PDBsum
1i80
PubMed
11444966
UniProt
P9WP01
|PUNA_MYCTU Purine nucleoside phosphorylase (Gene Name=punA)
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