Structure of PDB 4tta Chain C Binding Site BS01

Receptor Information
>4tta Chain C (length=224) 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
TVSAHTTFNDMIKIALESVLLGDK
Ligand information
Ligand IDFMC
InChIInChI=1S/C10H13N5O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,7-9,16-18H,1H2,(H,14,15)(H2,11,12,13)/t3-,7-,8-,9+/m1/s1
InChIKeyKBHMEHLJSZMEMI-KSYZLYKTSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2c1[nH]nc2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
CACTVS 3.370Nc1ncnc2c1[nH]nc2[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 12.01OC1C(OC(CO)C1O)c3nnc2c3ncnc2N
OpenEye OEToolkits 1.7.0c1nc2c(c(n1)N)[nH]nc2C3C(C(C(O3)CO)O)O
OpenEye OEToolkits 1.7.0c1nc2c(c(n1)N)[nH]nc2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
FormulaC10 H13 N5 O4
Name(1S)-1-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-D-ribitol
ChEMBLCHEMBL471524
DrugBankDB02281
ZINCZINC000018275505
PDB chain4tta Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4tta Crystallographic snapshots of ligand binding to hexameric purine nucleoside phosphorylase and kinetic studies give insight into the mechanism of catalysis.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		M64 S90 C91 G92 F159 V178 E179 M180 E181
Binding residue
(residue number reindexed from 1)		M64 S90 C91 G92 F159 V178 E179 M180 E181
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) H4 G20 R24 R43 E75 R87 S90 S203 A204
Catalytic site (residue number reindexed from 1) H4 G20 R24 R43 E75 R87 S90 S203 A204
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:4tta, PDBe:4tta, PDBj:4tta
PDBsum4tta
PubMed30337572
UniProtP0ABP8|DEOD_ECOLI Purine nucleoside phosphorylase DeoD-type (Gene Name=deoD)

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