Structure of PDB 6acb Chain A Binding Site BS02

Receptor Information
>6acb Chain A (length=308) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNL
VQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKI
QNKLTDLEILALLIAALSHDLDHRGVNNSYIQRSEHPLAQLYCHSIMEHH
HFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGE
FFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVAT
EFFDQEKKNKIPSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCRKNRQK
WQALAEQQ
Ligand information
Ligand ID9T9
InChIInChI=1S/C29H28FN5O4S/c1-34-7-9-35(10-8-34)6-4-31-18-14-19(30)24-23(15-18)39-28-20(12-17-2-3-21-22(13-17)38-16-37-21)33-26(25(28)27(24)36)29-32-5-11-40-29/h2-3,5,11,13-15,31,33H,4,6-10,12,16H2,1H3
InChIKeyPRRCSWFEDVEDKN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1CCN(CC1)CCNc2cc3c(c(c2)F)C(=O)c4c(c([nH]c4c5nccs5)Cc6ccc7c(c6)OCO7)O3
CACTVS 3.385CN1CCN(CCNc2cc(F)c3C(=O)c4c([nH]c(Cc5ccc6OCOc6c5)c4Oc3c2)c7sccn7)CC1
ACDLabs 12.01c1c(c7c(cc1NCCN2CCN(CC2)C)Oc3c(c(nc3Cc5cc4OCOc4cc5)c6nccs6)C7=O)F
FormulaC29 H28 F N5 O4 S
Name3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-6-{[2-(4-methylpiperazin-1-yl)ethyl]amino}-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one
ChEMBL
DrugBank
ZINC
PDB chain6acb Chain A Residue 904 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6acb Optimization of Chromeno[2,3- c]pyrrol-9(2 H)-ones as Highly Potent, Selective, and Orally Bioavailable PDE5 Inhibitors: Structure-Activity Relationship, X-ray Crystal Structure, and Pharmacodynamic Effect on Pulmonary Arterial Hypertension.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		V660 I768 A783 F786 F787 M816 Q817 F820
Binding residue
(residue number reindexed from 1)		V126 I234 A249 F252 F253 M264 Q265 F268
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.41,IC50=0.39nM
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:6acb, PDBe:6acb, PDBj:6acb
PDBsum6acb
PubMed30148362
UniProtO76074|PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (Gene Name=PDE5A)

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