Structure of PDB 4wdf Chain A Binding Site BS01

Receptor Information
>4wdf Chain A (length=213) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DFLPLYFGWFLTKKSSETLRKAGQVFLEELGNHKAFKKELRHFISGDEKL
ELVSYFGKRPPGVLHCTTKFCDYGKAAGAEEYAQQEVVKRSYGKAFKLSI
SALFVTPKTAGAQVVLTDQELQLWPSDLDKPSASEGLPPGSRAHVTLGCA
ADVQPAQTGLDLLDILQQVKGGSQGEAVGELPRGKLYSLGKGRWMLSLTK
KMEVKAIFTGYYG
Ligand information
Ligand IDA2P
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKeyAEOBEOJCBAYXBA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)OP(=O)(O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OP(=O)(O)O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)OP(=O)(O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-2'-5'-DIPHOSPHATE
ChEMBLCHEMBL1161861
DrugBankDB02098
ZINCZINC000004096223
PDB chain4wdf 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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PDB4wdf 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 A321
Binding residue
(residue number reindexed from 1)		Y6 H65 F70 H144 T146 P155 A156
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:4wdf, PDBe:4wdf, PDBj:4wdf
PDBsum4wdf
PubMed26563764
UniProtP16330|CN37_MOUSE 2',3'-cyclic-nucleotide 3'-phosphodiesterase (Gene Name=Cnp)

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