Structure of PDB 3jwr Chain A Binding Site BS04

Receptor Information
>3jwr Chain A (length=323) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQ
NFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQN
KLTDLEILALLIAALSHDLDHRGVNNSYIQRSEHPLAQLYCHSIMEHHHF
DQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFF
ELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEF
WEQGDLERTVLQQQPIPMMDRNKRDELPKLQVGFIDFVCTQLYEALTHVS
EDCFPLLDGCRKNRQKWQALAEQ
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 A Residue 901 [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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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)		H613 F786 Q817 F820
Binding residue
(residue number reindexed from 1)		H77 F250 Q281 F284
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.07,Ki=8.5nM
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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