Structure of PDB 3jwr Chain B Binding Site BS04

Receptor Information
>3jwr Chain B (length=328) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMEETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTD
LNLVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKA
GKIQNKLTDLEILALLIAALSHDLDHRGVNNSYIQRSEHPLAQLYCHSIM
EHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKR
RGEFFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAEL
VATEFWEQGDLERTVLQQQPIPMMDRNKRDELPKLQVGFIDFVCTQLYEA
LTHVSEDCFPLLDGCRKNRQKWQALAEQ
Ligand information
Ligand IDIBM
InChIInChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
InChIKeyAPIXJSLKIYYUKG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CN1c2c(nc[nH]2)C(=O)N(C1=O)C
CACTVS 3.341CC(C)CN1C(=O)N(C)C(=O)c2nc[nH]c12
ACDLabs 10.04O=C2c1ncnc1N(C(=O)N2C)CC(C)C
FormulaC10 H14 N4 O2
Name3-ISOBUTYL-1-METHYLXANTHINE
ChEMBLCHEMBL275084
DrugBankDB07954
ZINCZINC000003861807
PDB chain3jwr Chain B Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3jwr Structural basis of phosphodiesterase 6 inhibition by the C-terminal region of the gamma-subunit
Resolution2.994 Å
Binding residue
(original residue number in PDB)		L701 S702 L704 I706 Y709
Binding residue
(residue number reindexed from 1)		L170 S171 L173 I175 Y178
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3jwr, PDBe:3jwr, PDBj:3jwr
PDBsum3jwr
PubMed19798052
UniProtO76074|PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (Gene Name=PDE5A);
P51160

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