Structure of PDB 3uax Chain A Binding Site BS01

Receptor Information
>3uax Chain A (length=226) 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
VSDHIFSEERQTTFNEMIEIALDAAI
Ligand information
Ligand IDNOS
InChIInChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
InChIKeyUGQMRVRMYYASKQ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC=Nc23
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC=Nc23
OpenEye OEToolkits 2.0.6c1nc2c(n1C3C(C(C(O3)CO)O)O)N=CNC2=O
OpenEye OEToolkits 2.0.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CNC2=O
FormulaC10 H12 N4 O5
NameINOSINE
ChEMBLCHEMBL1556
DrugBankDB04335
ZINCZINC000008855117
PDB chain3uax Chain A Residue 236 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3uax Structural basis of the substrate specificity of Bacillus cereus adenosine phosphorylase.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		M64 T90 C91 G92 F159 E179 M180 E181
Binding residue
(residue number reindexed from 1)		M63 T89 C90 G91 F158 E178 M179 E180
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H4 G20 R24 R43 E75 R87 T90 S203 D204 I206 R217
Catalytic site (residue number reindexed from 1) H3 G19 R23 R42 E74 R86 T89 S202 D203 I205 R210
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3uax, PDBe:3uax, PDBj:3uax
PDBsum3uax
PubMed22349225
UniProtQ5EEL8|DEOD_BACCE Purine nucleoside phosphorylase DeoD-type (Gene Name=deoD)

[Back to BioLiP]