Structure of PDB 6lzz Chain A Binding Site BS02

Receptor Information
>6lzz Chain A (length=320) 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
RDRYEELKRIDDAMKELQKK
Ligand information
Ligand IDEZU
InChIInChI=1S/C18H24N6O3/c1-11(16(26)23-7-18(8-23)9-27-10-18)20-17-21-14-13(15(25)22-17)6-19-24(14)12-4-2-3-5-12/h6,11-12H,2-5,7-10H2,1H3,(H2,20,21,22,25)/t11-/m1/s1
InChIKeyKCKFQVCSNMDMEM-LLVKDONJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C(=O)N1CC2(C1)COC2)NC3=Nc4c(cnn4C5CCCC5)C(=O)N3
CACTVS 3.385C[CH](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)C(=O)N4CC5(COC5)C4
CACTVS 3.385C[C@@H](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)C(=O)N4CC5(COC5)C4
OpenEye OEToolkits 2.0.7C[C@H](C(=O)N1CC2(C1)COC2)NC3=Nc4c(cnn4C5CCCC5)C(=O)N3
FormulaC18 H24 N6 O3
Name1-cyclopentyl-6-[[(2R)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxidanylidene-propan-2-yl]amino]-5H-pyrazolo[3,4-d]pyrimidin-4-one
ChEMBL
DrugBank
ZINC
PDB chain6lzz Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6lzz Identification of phosphodiesterase-9 as a novel target for pulmonary arterial hypertension by using highly selective and orally bioavailable inhibitors
Resolution2.40004 Å
Binding residue
(original residue number in PDB)		H252 L420 Y424 F441 A452 Q453 F456
Binding residue
(residue number reindexed from 1)		H66 L234 Y238 F255 A266 Q267 F270
Annotation score1
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:0008081 phosphoric diester hydrolase activity
Biological Process
GO:0007165 signal transduction

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6lzz, PDBe:6lzz, PDBj:6lzz
PDBsum6lzz
PubMed
UniProtO76083|PDE9A_HUMAN High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (Gene Name=PDE9A)

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