Structure of PDB 4gh6 Chain B Binding Site BS01

Receptor Information
>4gh6 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 IDLUO
InChIInChI=1S/C22H22N6O3/c1-13-6-4-5-7-18(13)28-19-17(12-23-28)21(30)27-22(26-19)24-14(2)20(29)25-15-8-10-16(31-3)11-9-15/h4-12,14H,1-3H3,(H,25,29)(H2,24,26,27,30)/t14-/m0/s1
InChIKeyVHGPQZWYIWLLDA-AWEZNQCLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccccc1n2c3c(cn2)C(=O)NC(=N3)N[C@@H](C)C(=O)Nc4ccc(cc4)OC
CACTVS 3.370COc1ccc(NC(=O)[C@H](C)NC2=Nc3n(ncc3C(=O)N2)c4ccccc4C)cc1
CACTVS 3.370COc1ccc(NC(=O)[CH](C)NC2=Nc3n(ncc3C(=O)N2)c4ccccc4C)cc1
OpenEye OEToolkits 1.7.6Cc1ccccc1n2c3c(cn2)C(=O)NC(=N3)NC(C)C(=O)Nc4ccc(cc4)OC
ACDLabs 12.01O=C(Nc1ccc(OC)cc1)C(NC2=Nc3c(C(=O)N2)cnn3c4ccccc4C)C
FormulaC22 H22 N6 O3
NameN-(4-methoxyphenyl)-N~2~-[1-(2-methylphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-L-alaninamide
ChEMBL
DrugBank
ZINCZINC000095921160
PDB chain4gh6 Chain B Residue 601 [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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PDB4gh6 Structure-Based Discovery of Highly Selective Phosphodiesterase-9A Inhibitors and Implications for Inhibitor Design.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		M365 L420 Y424 A452 Q453 F456
Binding residue
(residue number reindexed from 1)		M185 L240 Y244 A272 Q273 F276
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
View graph for
Biological Process
External links
PDB RCSB:4gh6, PDBe:4gh6, PDBj:4gh6
PDBsum4gh6
PubMed22985069
UniProtO76083|PDE9A_HUMAN High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (Gene Name=PDE9A)

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