Structure of PDB 1k9s Chain C Binding Site BS02

Receptor Information
>1k9s Chain C (length=237) Species: 562 (Escherichia coli) [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 IDFM2
InChIInChI=1S/C11H15N5O4/c1-16-3-13-5-6(14-15-7(5)11(16)12)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2H2,1H3,(H2,12,14,15)/p+1/t4-,8-,9-,10+/m1/s1
InChIKeyUHYKIYIKTWEXSX-LFAOKBQASA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[n+]1cnc2c(c1N)[nH]nc2C3C(C(C(O3)CO)O)O
OpenEye OEToolkits 1.5.0C[n+]1cnc2c(c1N)[nH]nc2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
ACDLabs 10.04OC1C(OC(CO)C1O)c3nnc2c(N)[n+](cnc23)C
CACTVS 3.341C[n+]1cnc2c([nH]nc2[CH]3O[CH](CO)[CH](O)[CH]3O)c1N
CACTVS 3.341C[n+]1cnc2c([nH]nc2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c1N
FormulaC11 H16 N5 O4
Name2-(7-AMINO-6-METHYL-3H-PYRAZOLO[4,3-D]PYRIMIDIN-3-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL;
6-METHYL-FORMYCIN A
ChEMBL
DrugBankDB03986
ZINCZINC000004617929
PDB chain1k9s Chain C Residue 9905 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1k9s Open and closed conformation of the E. coli purine nucleoside phosphorylase active center and implications for the catalytic mechanism.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		M64 S90 C91 G92 F159 V178 E179 M180 E181 S203
Binding residue
(residue number reindexed from 1)		M64 S90 C91 G92 F159 V178 E179 M180 E181 S203
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
GO:0042802 identical protein binding
GO:0047975 guanosine phosphorylase activity
Biological Process
GO:0006139 nucleobase-containing compound metabolic process
GO:0006152 purine nucleoside catabolic process
GO:0006974 DNA damage response
GO:0009116 nucleoside metabolic process
GO:0009164 nucleoside catabolic process
GO:0019686 purine nucleoside interconversion
GO:0042278 purine nucleoside metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1k9s, PDBe:1k9s, PDBj:1k9s
PDBsum1k9s
PubMed11786017
UniProtP0ABP8|DEOD_ECOLI Purine nucleoside phosphorylase DeoD-type (Gene Name=deoD)

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