Structure of PDB 4c1i Chain B Binding Site BS01

Receptor Information
>4c1i Chain B (length=320) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFI
NNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTN
YLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERH
HFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKD
LQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKE
FFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFP
KAAELYERVASNREHWTKVS
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 B Residue 1900 [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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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)		Y655 H656 L770 H773 Q812 I826 Q859 F862
Binding residue
(residue number reindexed from 1)		Y76 H77 L191 H194 Q233 I247 Q280 F283
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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