Structure of PDB 1pke Chain A Binding Site BS02

Receptor Information
>1pke Chain A (length=237) Species: 83334 (Escherichia coli O157:H7) [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 ID2FD
InChIInChI=1S/C10H12FN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1
InChIKeyZWPYUXAXLRFWQC-KVQBGUIXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc2c(nc(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)F)N
OpenEye OEToolkits 1.5.0c1nc2c(nc(nc2n1C3CC(C(O3)CO)O)F)N
CACTVS 3.341Nc1nc(F)nc2n(cnc12)[CH]3C[CH](O)[CH](CO)O3
ACDLabs 10.04Fc1nc(c2ncn(c2n1)C3OC(C(O)C3)CO)N
CACTVS 3.341Nc1nc(F)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3
FormulaC10 H12 F N5 O3
Name5-(6-AMINO-2-FLUORO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-OL;
2-FLUORO-2'-DEOXYADENOSINE
ChEMBLCHEMBL1229920
DrugBankDB02947
ZINCZINC000006585598
PDB chain1pke Chain A Residue 446 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1pke Structural basis for substrate specificity of Escherichia coli purine nucleoside phosphorylase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S90 C91 F159 V178 E179 M180 E181 D204
Binding residue
(residue number reindexed from 1)		S90 C91 F159 V178 E179 M180 E181 D204
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H4 G20 R24 R43 E75 R87 S90 S203 D204 I206
Catalytic site (residue number reindexed from 1) H4 G20 R24 R43 E75 R87 S90 S203 D204 I206
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1pke, PDBe:1pke, PDBj:1pke
PDBsum1pke
PubMed12937174
UniProtP0ABP9|DEOD_ECO57 Purine nucleoside phosphorylase DeoD-type (Gene Name=deoD)

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