Structure of PDB 4y8c Chain B Binding Site BS01

Receptor Information

>4y8c Chain B (length=326) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PTYPKYLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSI
NPVTLRRWLFCVHDNYRNNPFHNFRHCFCVAQMMYSMVWLCSLQEKFSQT
DILILMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAVAF
QILAEPECNIFSNIPPDGFKQIRQGMITLILATDMARHAEIMDSFKEKME
NFDYSNEEHMTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDR
EKSEGLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPMVEEIML
QPLWESRDRYEELKRIDDAMKELQKK

Ligand information

Ligand ID

49D

InChI

InChI=1S/C18H20ClN5O/c1-11(12-6-8-13(19)9-7-12)21-18-22-16-15(17(25)23-18)10-20-24(16)14-4-2-3-5-14/h6-11,14H,2-5H2,1H3,(H2,21,22,23,25)/t11-/m0/s1

InChIKey

FIUCLBJMUGCQTF-NSHDSACASA-N

SMILES

Software	SMILES
ACDLabs 12.01	Clc1ccc(cc1)C(NC2=Nc3c(C(=O)N2)cnn3C4CCCC4)C
CACTVS 3.385	C[C@H](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)c4ccc(Cl)cc4
OpenEye OEToolkits 1.9.2	CC(c1ccc(cc1)Cl)NC2=Nc3c(cnn3C4CCCC4)C(=O)N2
CACTVS 3.385	C[CH](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)c4ccc(Cl)cc4
OpenEye OEToolkits 1.9.2	C[C@@H](c1ccc(cc1)Cl)NC2=Nc3c(cnn3C4CCCC4)C(=O)N2

Formula

C18 H20 Cl N5 O

Name

6-{[(1S)-1-(4-chlorophenyl)ethyl]amino}-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

PDB chain

4y8c Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4y8c Structural Asymmetry of Phosphodiesterase-9A and a Unique Pocket for Selective Binding of a Potent Enantiomeric Inhibitor.
Resolution	2.7 Å
Binding residue (original residue number in PDB)	L420 L421 Y424 F441 A452 Q453 F456
Binding residue (residue number reindexed from 1)	L240 L241 Y244 F261 A272 Q273 F276
Annotation score	1
Binding affinity	BindingDB: IC50=6.00nM

Enzymatic activity

Enzyme Commision number

3.1.4.35: 3',5'-cyclic-GMP phosphodiesterase.

Gene Ontology

	Molecular Function
GO:0004114	3',5'-cyclic-nucleotide phosphodiesterase activity
GO:0004115	3',5'-cyclic-AMP phosphodiesterase activity
GO:0004117	calmodulin-activated dual specificity 3',5'-cyclic-GMP, 3',5'-cyclic-AMP phosphodiesterase activity
GO:0005515	protein binding
GO:0008081	phosphoric diester hydrolase activity
GO:0016787	hydrolase activity
GO:0046872	metal ion binding
GO:0047555	3',5'-cyclic-GMP phosphodiesterase activity
GO:0048101	calmodulin-activated 3',5'-cyclic-GMP phosphodiesterase activity

	Biological Process
GO:0007165	signal transduction
GO:0010613	positive regulation of cardiac muscle hypertrophy
GO:0019933	cAMP-mediated signaling
GO:0046068	cGMP metabolic process
GO:0046069	cGMP catabolic process
GO:1900273	positive regulation of long-term synaptic potentiation
GO:2000178	negative regulation of neural precursor cell proliferation

	Cellular Component
GO:0005654	nucleoplasm
GO:0005737	cytoplasm
GO:0005783	endoplasmic reticulum
GO:0005794	Golgi apparatus
GO:0005829	cytosol
GO:0005886	plasma membrane
GO:0032587	ruffle membrane
GO:0042383	sarcolemma
GO:0042995	cell projection
GO:0043204	perikaryon
GO:0048471	perinuclear region of cytoplasm

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Cellular Component

External links

PDB	RCSB:4y8c, PDBe:4y8c, PDBj:4y8c
PDBsum	4y8c
PubMed	26316540
UniProt	O76083\|PDE9A_HUMAN High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (Gene Name=PDE9A)

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