Structure of PDB 3zbs Chain A Binding Site BS01

Receptor Information
>3zbs Chain A (length=209) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DFLPLYFGWFLTKKSSETLRKAGQVFLEELGNHKAFKKELRHFISGEKLE
LVSYFGKRPPGVLHCTTKFCDYGKAAGAEEYAQQEVVKRSYGKAFKLSIS
ALFVTPKTAGAQVVLTDQELQLWPSDPSASEGLPPGSRAHVTLGCAADVQ
PAQTGLDLLDILQQVKGGSQGEAVGELPRGKLYSLGKGRWMLSLTKKMEV
KAIFTGYYG
Ligand information
Ligand IDOVE
InChIInChI=1S/C10H14N5O6PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(21-22(18,19)23)6(17)4(1-16)20-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,23)/p-2/t4-,6-,7-,10-/m1/s1
InChIKeyKWODASVFOLWUKA-KQYNXXCUSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)(O)S)N
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)OP(=O)(O)S)N
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O[P](O)(S)=O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O[P](O)(S)=O
ACDLabs 12.01[O-]P([S-])(=O)OC3C(O)C(OC3n2cnc1c(ncnc12)N)CO
FormulaC10 H14 N5 O6 P S
Name2'-O-(sulfidophosphinato)adenosine;
ADENOSINE-2'-MONOPHOSPHOROTHIOATE
ChEMBL
DrugBank
ZINC
PDB chain3zbs Chain A Residue 1380 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zbs Crystallographic Analysis of the Reaction Cycle of 2',3'-Cyclic Nucleotide 3'-Phosphodiesterase, a Unique Member of the 2H Phosphoesterase Family
Resolution2.45 Å
Binding residue
(original residue number in PDB)		Y168 F235 H309 T311 P320 A321
Binding residue
(residue number reindexed from 1)		Y6 F69 H140 T142 P151 A152
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.4.37: 2',3'-cyclic-nucleotide 3'-phosphodiesterase.
Gene Ontology
Molecular Function
GO:0004113 2',3'-cyclic-nucleotide 3'-phosphodiesterase activity
Biological Process
GO:0009214 cyclic nucleotide catabolic process
Cellular Component
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:3zbs, PDBe:3zbs, PDBj:3zbs
PDBsum3zbs
PubMed23831225
UniProtP16330|CN37_MOUSE 2',3'-cyclic-nucleotide 3'-phosphodiesterase (Gene Name=Cnp)

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