Structure of PDB 4md6 Chain A Binding Site BS01

Receptor Information
>4md6 Chain A (length=299) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNL
VQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKI
QNKLTDLEILALLIAALSHDLDHRGVNNSYIQCHSIMEHHHFDQCLMILN
SPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQF
NLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQGEKKN
KIPSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQQ
Ligand information
Ligand ID24E
InChIInChI=1S/C22H15NO3S/c24-14-9-7-13(8-10-14)12-16-22-19(20(23-16)18-6-3-11-27-18)21(25)15-4-1-2-5-17(15)26-22/h1-11,23-24H,12H2
InChIKeyGPIHPADNHDARBD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1c4c(Oc2ccccc12)c(nc4c3sccc3)Cc5ccc(O)cc5
CACTVS 3.385Oc1ccc(Cc2[nH]c(c3sccc3)c4C(=O)c5ccccc5Oc24)cc1
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)c3c(c([nH]c3c4cccs4)Cc5ccc(cc5)O)O2
FormulaC22 H15 N O3 S
Name3-(4-hydroxybenzyl)-1-(thiophen-2-yl)chromeno[2,3-c]pyrrol-9(2H)-one
ChEMBLCHEMBL4210889
DrugBank
ZINCZINC000098208089
PDB chain4md6 Chain A Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4md6 Discovery of 3-(4-hydroxybenzyl)-1-(thiophen-2-yl)chromeno[2,3-c]pyrrol-9(2H)-one as a phosphodiesterase-5 inhibitor and its complex crystal structure.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L725 A767 I768 V782 A783 F787 I813 M816 Q817 F820
Binding residue
(residue number reindexed from 1)		L181 A223 I224 V238 A239 F243 I252 M255 Q256 F259
Annotation score1
Binding affinityMOAD: ic50=17nM
PDBbind-CN: -logKd/Ki=7.77,IC50=17nM
BindingDB: IC50=17nM
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:4md6, PDBe:4md6, PDBj:4md6
PDBsum4md6
PubMed24565909
UniProtO76074|PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (Gene Name=PDE5A)

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