Structure of PDB 3g45 Chain B Binding Site BS02

Receptor Information
>3g45 Chain B (length=370) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNKFKRMLNRELTHLSEMSRSGNQVSEYISNTFLDSISRFGVNTENEDHL
AKELEDLNKWGLNIFNVAGYSHNRPLTCIMYAIFQERDLLKTFRISSDTF
ITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDAVFTDLEILA
AIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGFKLLQ
EEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADLKTMVETKKV
TSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELYRQWTDRIMEEFFQ
QGDKERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLVQPDA
QDILDTLEDNRNWYQSMIPQ
Ligand information
Ligand ID988
InChIInChI=1S/C21H15N3O2/c25-24(26)19-5-1-3-17(14-19)20-13-16(11-15-6-9-22-10-7-15)12-18-4-2-8-23-21(18)20/h1-10,12-14H,11H2
InChIKeyXRSKAWJXBDACRF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352[O-][N+](=O)c1cccc(c1)c2cc(Cc3ccncc3)cc4cccnc24
OpenEye OEToolkits 1.7.0c1cc(cc(c1)[N+](=O)[O-])c2cc(cc3c2nccc3)Cc4ccncc4
ACDLabs 11.02[O-][N+](=O)c1cccc(c1)c3cc(cc2cccnc23)Cc4ccncc4
FormulaC21 H15 N3 O2
Name8-(3-nitrophenyl)-6-(pyridin-4-ylmethyl)quinoline
ChEMBLCHEMBL127944
DrugBank
ZINCZINC000000006165
PDB chain3g45 Chain B Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3g45 Design of phosphodiesterase 4D (PDE4D) allosteric modulators for enhancing cognition with improved safety.
Resolution2.63 Å
Binding residue
(original residue number in PDB)		Y274 T278 H406 M519 T579 I582 S614 Q615 F618
Binding residue
(residue number reindexed from 1)		Y28 T32 H118 M231 T291 I294 S326 Q327 F330
Annotation score1
Binding affinityBindingDB: IC50=70nM
Enzymatic activity
Enzyme Commision number 3.1.4.53: 3',5'-cyclic-AMP phosphodiesterase.
Gene Ontology
Molecular Function
GO:0004114 3',5'-cyclic-nucleotide phosphodiesterase activity
GO:0008081 phosphoric diester hydrolase activity
Biological Process
GO:0007165 signal transduction

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3g45, PDBe:3g45, PDBj:3g45
PDBsum3g45
PubMed20037581
UniProtQ07343|PDE4B_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4B (Gene Name=PDE4B)

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