Structure of PDB 4c1i Chain A Binding Site BS01

Receptor Information
>4c1i Chain A (length=325) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFIN
NYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNY
LEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHH
FAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDL
QKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEF
FSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPK
AAELYERVASNREHWTKVSHKFTIR
Ligand information
Ligand IDEH9
InChIInChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m0/s1
InChIKeyIOSAAWHGJUZBOG-WDEREUQCSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1c(c2ncn(c2nc1)C(CCCCCC)C(O)C)N
OpenEye OEToolkits 1.5.0CCCCCCC(C(C)O)n1cnc2c1ncnc2N
OpenEye OEToolkits 1.5.0CCCCCC[C@H]([C@H](C)O)n1cnc2c1ncnc2N
CACTVS 3.341CCCCCC[CH]([CH](C)O)n1cnc2c(N)ncnc12
CACTVS 3.341CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc12
FormulaC14 H23 N5 O
Name(2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol;
Erythro-9-[3-(2-hydroxynonyl)] adenine;
EHNA
ChEMBLCHEMBL296435
DrugBankDB07711
ZINCZINC000001558334
PDB chain4c1i Chain A Residue 1906 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4c1i Chapter 4: Selective Inhibitors of Pde2, Pde9, and Pde10: Modulators of Activity of the Central Nervous System
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H773 Q812 I826 Q859 F862
Binding residue
(residue number reindexed from 1)		H193 Q232 I246 Q279 F282
Annotation score1
Binding affinityBindingDB: IC50=635nM
Enzymatic activity
Enzyme Commision number 3.1.4.17: 3',5'-cyclic-nucleotide 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

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Molecular Function
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Biological Process
External links
PDB RCSB:4c1i, PDBe:4c1i, PDBj:4c1i
PDBsum4c1i
PubMed
UniProtO00408|PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (Gene Name=PDE2A)

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