Structure of PDB 4wfr Chain A Binding Site BS01

Receptor Information
>4wfr Chain A (length=204) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDFLPLYFGWFLTKKSSETLRKAGQVFLEELGNHKAFKKELRHFISEKLE
LVSYFGKRPPGVLHCATKFCDYGKAAGAEEYAQQEVVKRSYGKAFKLSIS
ALFVTPKTAGAQVVLTDQELQLWPSDSASEGLPPGSRAHVTLGCAADVQP
VQTGLDLLDILQQVKGEAVGELPRGKLYSLGKGRWMLSLTKKMEVKAIFT
GYYG
Ligand information
Ligand ID2AM
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyQDFHPFSBQFLLSW-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)(O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)OP(=O)(O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)OC3C(O)C(OC3n2cnc1c(ncnc12)N)CO
FormulaC10 H14 N5 O7 P
NameADENOSINE-2'-MONOPHOSPHATE
ChEMBLCHEMBL57445
DrugBank
ZINCZINC000003861741
PDB chain4wfr Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wfr Determinants of ligand binding and catalytic activity in the myelin enzyme 2',3'-cyclic nucleotide 3'-phosphodiesterase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y168 H230 F235 H309 T311 P320 V321
Binding residue
(residue number reindexed from 1)		Y7 H64 F69 H139 T141 P150 V151
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:4wfr, PDBe:4wfr, PDBj:4wfr
PDBsum4wfr
PubMed26563764
UniProtP16330|CN37_MOUSE 2',3'-cyclic-nucleotide 3'-phosphodiesterase (Gene Name=Cnp)

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