Structure of PDB 3uay Chain A Binding Site BS01

Receptor Information
>3uay Chain A (length=233) Species: 1396 (Bacillus cereus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVHIEAKQGEIAESILLPGDPLRAKYIAETFLEDVTCYNNVRGMLGFTGT
YKGKRVSVQGTGMGVPSISIYVNELIQSYGVKNLIRVGTCGAIQKDVKVR
DVIIAMTACTDSNMNRLTFPGFDFAPAANFDLLKKAYDAGTEKGLHVRVG
NVLTADVFYRESMDMVKKLGDYGVLAVEMETTALYTLAAKYGVNALSVLT
VSNHIFTGEETTSEERQTTFNEMIEIALDAAIQ
Ligand information
Ligand IDADN
InChIInChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKeyOIRDTQYFTABQOQ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
FormulaC10 H13 N5 O4
NameADENOSINE
ChEMBLCHEMBL477
DrugBankDB00640
ZINCZINC000002169830
PDB chain3uay Chain A Residue 236 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3uay Structural basis of the substrate specificity of Bacillus cereus adenosine phosphorylase.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		M64 T90 C91 F159 E179 M180 E181 N204 I206
Binding residue
(residue number reindexed from 1)		M63 T89 C90 F158 E178 M179 E180 N203 I205
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H4 G20 R24 R43 E75 R87 T90 S203 N204 I206 R217
Catalytic site (residue number reindexed from 1) H3 G19 R23 R42 E74 R86 T89 S202 N203 I205 R216
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:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3uay, PDBe:3uay, PDBj:3uay
PDBsum3uay
PubMed22349225
UniProtQ5EEL8|DEOD_BACCE Purine nucleoside phosphorylase DeoD-type (Gene Name=deoD)

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