Structure of PDB 1pr4 Chain A Binding Site BS02

Receptor Information
>1pr4 Chain A (length=232) 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
TVSDHITTAAERQTTFNDMIKIALESVLLGDK
Ligand information
Ligand IDMTP
InChIInChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1
InChIKeyZDRFDHHANOYUTE-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CSc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 10.04n2c1c(ncnc1SC)n(c2)C3OC(C(O)C3O)CO
OpenEye OEToolkits 1.5.0CSc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
OpenEye OEToolkits 1.5.0CSc1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)O
CACTVS 3.341CSc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
FormulaC11 H14 N4 O4 S
Name2-HYDROXYMETHYL-5-(6-METHYLSULFANYL-PURIN-9-YL)-TETRAHYDRO-FURAN-3,4-DIOL;
9-BETA-D-RIBOFURANOSYL-6-METHYLTHIOPURINE
ChEMBLCHEMBL388931
DrugBankDB02896
ZINCZINC000000519128
PDB chain1pr4 Chain A Residue 1245 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1pr4 Structural basis for substrate specificity of Escherichia coli purine nucleoside phosphorylase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		M64 S90 C91 F159 V178 E179 M180 E181
Binding residue
(residue number reindexed from 1)		M64 S90 C91 F159 V178 E179 M180 E181
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 R212
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:1pr4, PDBe:1pr4, PDBj:1pr4
PDBsum1pr4
PubMed12937174
UniProtP0ABP9|DEOD_ECO57 Purine nucleoside phosphorylase DeoD-type (Gene Name=deoD)

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