Structure of PDB 7f0i Chain A Binding Site BS02

Receptor Information

>7f0i Chain A (length=316) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPVTLR
RWLFCVHDNYRNNPFHNFRHCFCVAQMMYSMVWLCSLQEKFSQTDILILM
TAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAVAFQILAEP
ECNIFSNIPPDGFKQIRQGMITLILATDMARHAEIMDSFKEKMENFDYSN
EEHMTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDREKSEGL
PVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPMVEEIMLQPLWES
RDRYEELKRIDDAMKE

Ligand information

Ligand ID

06A

InChI

InChI=1S/C19H25FN6O2/c1-11(17(28)25-9-19(10-25)6-12(20)7-19)22-18-23-15-14(16(27)24-18)8-21-26(15)13-4-2-3-5-13/h8,11-13H,2-7,9-10H2,1H3,(H2,22,23,24,27)/t11-/m1/s1

InChIKey

GJXGHHNPNGRGBH-LLVKDONJSA-N

SMILES

Software	SMILES
CACTVS 3.385	C[C@@H](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)C(=O)N4CC5(CC(F)C5)C4
OpenEye OEToolkits 2.0.7	CC(C(=O)N1CC2(C1)CC(C2)F)NC3=Nc4c(cnn4C5CCCC5)C(=O)N3
CACTVS 3.385	C[CH](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)C(=O)N4CC5(CC(F)C5)C4
OpenEye OEToolkits 2.0.7	C[C@H](C(=O)N1CC2(C1)CC(C2)F)NC3=Nc4c(cnn4C5CCCC5)C(=O)N3

Formula

C19 H25 F N6 O2

Name

1-cyclopentyl-6-[[(2R)-1-(6-fluoranyl-2-azaspiro[3.3]heptan-2-yl)-1-oxidanylidene-propan-2-yl]amino]-5H-pyrazolo[3,4-d]pyrimidin-4-one

PDB chain

7f0i Chain A Residue 603 [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	7f0i Discovery of Potent Phosphodiesterase-9 Inhibitors for the Treatment of Hepatic Fibrosis
Resolution	2.70001 Å
Binding residue (original residue number in PDB)	M365 L420 Y424 F441 A452 Q453 F456
Binding residue (residue number reindexed from 1)	M179 L234 Y238 F255 A266 Q267 F270
Annotation score	1

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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External links

PDB	RCSB:7f0i, PDBe:7f0i, PDBj:7f0i
PDBsum	7f0i
PubMed
UniProt	O76083\|PDE9A_HUMAN High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (Gene Name=PDE9A)

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