Structure of PDB 1n3i Chain C Binding Site BS02

Receptor Information
>1n3i 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 IDDIH
InChIInChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/p+1/t8-,9+/m1/s1
InChIKeyAFNHHLILYQEHKK-BDAKNGLRSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1c(c2c([nH]1)C(=O)NC=N2)C[NH+]3CC(C(C3)O)CO
OpenEye OEToolkits 2.0.6c1c(c2c([nH]1)C(=O)NC=N2)C[NH+]3C[C@@H]([C@H](C3)O)CO
CACTVS 3.385OC[CH]1C[NH+](C[CH]1O)Cc2c[nH]c3C(=O)NC=Nc23
CACTVS 3.385OC[C@H]1C[NH+](C[C@@H]1O)Cc2c[nH]c3C(=O)NC=Nc23
FormulaC12 H17 N4 O3
Name7-[[(3R,4R)-3-(hydroxymethyl)-4-oxidanyl-pyrrolidin-1-ium-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
ChEMBL
DrugBank
ZINC
PDB chain1n3i Chain C Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1n3i Over-The-Barrier Transition State Analogues Provide New Chemistries for Inhibitor Design: The Case of Purine Nucleoside Phosphorylase
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H90 Y92 A120 A121 G122 Y188 E189 V205 M207 N231 H243
Binding residue
(residue number reindexed from 1)		H84 Y86 A114 A115 G116 Y182 E183 V199 M201 N225 H237
Annotation score1
Binding affinityMOAD: Kd=1.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) H68 H90 Y92 E93 A120 M207 S208 N231 A233 H243
Catalytic site (residue number reindexed from 1) H62 H84 Y86 E87 A114 M201 S202 N225 A227 H237
Enzyme Commision number 6.3.2.1: pantoate--beta-alanine ligase (AMP-forming).
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004731 purine-nucleoside phosphorylase activity
GO:0016763 pentosyltransferase activity
Biological Process
GO:0006139 nucleobase-containing compound metabolic process
GO:0009116 nucleoside metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1n3i, PDBe:1n3i, PDBj:1n3i
PDBsum1n3i
PubMed12755607
UniProtP9WIL5|PANC_MYCTU Pantothenate synthetase (Gene Name=panC)

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