Structure of PDB 5i3c Chain A Binding Site BS01

Receptor Information
>5i3c Chain A (length=237) Species: 331111 (Escherichia coli O139:H28 str. E24377A) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATPHINAEMGDFADVVLMPGDPLRAKYIAETFLEDAREVNNVRGMLGFTG
TYKGRKISVMGHGMGIPSCSIYTKELITDFGVKKIIRVGSCGAVLPHVKL
RDVVIGMGACTDSKVNRIRFKDHDFAAIADFDMVRNAVDAAKALGIDARV
GNLFSADLFYSPDGEMFDVMEKYGILGVEMEAAGIYGVAAEFGAKALTIC
TVSDHIRTHEQTTAAERQTTFNDMIKIALESVLLGDK
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 chain5i3c Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5i3c Crystal structure of Escherichia coli purine nucleoside phosphorylase complexed with acyclovir.
Resolution2.32 Å
Binding residue
(original residue number in PDB)		S90 C91 G92 F159 V178 E179 I206
Binding residue
(residue number reindexed from 1)		S90 C91 G92 F159 V178 E179 I206
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H4 G20 R24 R43 E75 R87 S90 S203 D204 I206 R217
Catalytic site (residue number reindexed from 1) H4 G20 R24 R43 E75 R87 S90 S203 D204 I206 R217
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:0006152 purine nucleoside catabolic process
GO:0009116 nucleoside metabolic process
GO:0009164 nucleoside catabolic process
GO:0042278 purine nucleoside metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Biological Process
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Cellular Component
External links
PDB RCSB:5i3c, PDBe:5i3c, PDBj:5i3c
PDBsum5i3c
PubMed29969103
UniProtA7ZVS7|DEOD_ECO24 Purine nucleoside phosphorylase DeoD-type (Gene Name=deoD)

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