Structure of PDB 1c3x Chain A Binding Site BS02

Receptor Information
>1c3x Chain A (length=266) Species: 40001 (Cellulomonas sp.) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPLDDPATDPFLVARAAADHIAQATGVEGHDMALVLGSGWGGAAELLGEV
VAEVPTHEIPGFSSVTRSIRVERADGSVRHALVLGSRTHLYEGKGVRAVV
HGVRTAAATGAETLILTNGCGGLNQEWGAGTPVLLSDHINLTARSPLEGP
TFVDLTDVYSPRLRELAHRVDPTLPEGVYAQFPGPHYETPAEVRMAGILG
ADLVGMSTTLEAIAARHCGLEVLGVSLVTNLAAGISPTPLSHAEVIEAGQ
AAGPRISALLADIAKR
Ligand information
Ligand ID8IG
InChIInChI=1S/C5H4IN5O/c6-4-8-1-2(9-4)10-5(7)11-3(1)12/h(H4,7,8,9,10,11,12)
InChIKeySXGFECRAKVVEJT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c12c([nH]c(n1)I)N=C(NC2=O)N
ACDLabs 10.04Ic2nc1c(N=C(NC1=O)N)n2
CACTVS 3.341NC1=Nc2[nH]c(I)nc2C(=O)N1
FormulaC5 H4 I N5 O
Name8-IODO-GUANINE
ChEMBL
DrugBankDB02985
ZINCZINC000004878369
PDB chain1c3x Chain A Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1c3x Crystal structure of the purine nucleoside phosphorylase (PNP) from Cellulomonas sp. and its implication for the mechanism of trimeric PNPs.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G135 C136 G137 Y203 E204 G221 M222 T245
Binding residue
(residue number reindexed from 1)		G119 C120 G121 Y187 E188 G205 M206 T229
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.68,Ki=210uM
Enzymatic activity
Catalytic site (original residue number in PDB) S46 R83 H105 Y107 E108 G135 M222 S223 N246 H258
Catalytic site (residue number reindexed from 1) S38 R67 H89 Y91 E92 G119 M206 S207 N230 H242
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: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:1c3x, PDBe:1c3x, PDBj:1c3x
PDBsum1c3x
PubMed10600382
UniProtP81989|PUNA_CELSP Purine nucleoside phosphorylase (Gene Name=punA)

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