Structure of PDB 5e80 Chain B Binding Site BS01

Receptor Information
>5e80 Chain B (length=149) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAKDERAREILRGFKLNWMNLRDAATGKILWQGTEDLSVPGVEHEARVPK
KILKCKAVSRELNFSSTEQMEKFRLEQKVYFKGQCLEEWFFEFGFVIPNS
TNTWQSLIEAAPESQMMPASVLTGNVIIETKFFDDDLLVSTSRVRLFYV
Ligand information
Ligand ID5KP
InChIInChI=1S/C24H24ClN5O2/c1-15-19(25)11-7-12-20(15)26-21(31)13-8-14-29-24(32)23-22(16(2)27-29)17(3)30(28-23)18-9-5-4-6-10-18/h4-7,9-12H,8,13-14H2,1-3H3,(H,26,31)
InChIKeyHPMUIOXFVVIJSJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(cccc1Cl)NC(=O)CCCN2C(=O)c3c(c(n(n3)c4ccccc4)C)C(=N2)C
CACTVS 3.385CC1=NN(CCCC(=O)Nc2cccc(Cl)c2C)C(=O)c3nn(c(C)c13)c4ccccc4
ACDLabs 12.01Cc1c(cccc1NC(=O)CCCN2C(=O)c3c(C(=N2)C)c(C)n(n3)c4ccccc4)Cl
FormulaC24 H24 Cl N5 O2
NameN-(3-chloro-2-methylphenyl)-4-(3,4-dimethyl-7-oxo-2-phenyl-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)butanamide
ChEMBL
DrugBank
ZINCZINC000020563595
PDB chain5e80 Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5e80 Identification of pyrazolopyridazinones as PDE delta inhibitors.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		M20 L54 R61 A111 I129 T131 L147 Y149
Binding residue
(residue number reindexed from 1)		M19 L53 R60 A110 I128 T130 L146 Y148
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.30,Kd=5nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005095 GTPase inhibitor activity
GO:0005515 protein binding
GO:0031267 small GTPase binding
Biological Process
GO:0007601 visual perception
GO:0050953 sensory perception of light stimulus
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005856 cytoskeleton
GO:0005929 cilium
GO:0016020 membrane
GO:0030659 cytoplasmic vesicle membrane
GO:0031410 cytoplasmic vesicle
GO:0042995 cell projection

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5e80, PDBe:5e80, PDBj:5e80
PDBsum5e80
PubMed27094677
UniProtO43924|PDE6D_HUMAN Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (Gene Name=PDE6D)

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