Structure of PDB 1so2 Chain C Binding Site BS02

Receptor Information
>1so2 Chain C (length=372) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDLILVEEYDSLIEKMSNWNFPIFELVEKMGEKSGRILSQVMYTLFQDTG
LLEIFKIPTQQFMNYFRALENGYRDIPYHNRIHATDVLHAVWYLTTRPVP
GLQQIHNGCDSDGRINHGRIAYISSKSCSNPDESYGCLSSNIPALELMAL
YVAAAMHDYDHPGRTNAFLVATNAPQAVLYNDRSVLENHHAASAWNLYLS
RPEYNFLLHLDHVEFKRFRFLVIEAILATDLKKHFDFLAEFNAKANDVNS
NGIEWSNENDRLLVCQVCIKLADINGPAKVRDLHLKWTEGIVNEFYEQGD
EEANLGLPISPFMDRSSPQLAKLQESFITHIVGPLCNSYDAAGLLPGQWL
ESRRRIFCQLMHHLTENHKIWK
Ligand information
Ligand ID666
InChIInChI=1S/C24H24IN3O2/c1-15-12-23(30)27-28-24(15)17-8-10-19(11-9-17)26-21-6-3-7-22(29)20(21)14-16-4-2-5-18(25)13-16/h2,4-5,8-11,13,15,26H,3,6-7,12,14H2,1H3,(H,27,30)/t15-/m1/s1
InChIKeyQNURTFDBHAQRSI-OAHLLOKOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H]1CC(=O)NN=C1c2ccc(cc2)NC3=C(C(=O)CCC3)Cc4cccc(c4)I
CACTVS 3.341C[CH]1CC(=O)NN=C1c2ccc(NC3=C(Cc4cccc(I)c4)C(=O)CCC3)cc2
OpenEye OEToolkits 1.5.0CC1CC(=O)NN=C1c2ccc(cc2)NC3=C(C(=O)CCC3)Cc4cccc(c4)I
ACDLabs 10.04O=C4NN=C(c3ccc(NC1=C(C(=O)CCC1)Cc2cccc(I)c2)cc3)C(C)C4
CACTVS 3.341C[C@@H]1CC(=O)NN=C1c2ccc(NC3=C(Cc4cccc(I)c4)C(=O)CCC3)cc2
FormulaC24 H24 I N3 O2
Name6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AMINO}PHENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE;
(5R)-6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AMINO}PHENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE
ChEMBL
DrugBankDB01640
ZINCZINC000012500945
PDB chain1so2 Chain C Residue 463 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1so2 Crystal Structure of Human Phosphodiesterase 3B: Atomic Basis for Substrate and Inhibitor Specificity
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L895 I938 G940 P941 H948 T952 F959 L987 Q988 S990 F991
Binding residue
(residue number reindexed from 1)		L231 I274 G276 P277 H284 T288 F295 L323 Q324 S326 F327
Annotation score1
Binding affinityMOAD: ic50=0.27nM
Enzymatic activity
Enzyme Commision number 3.1.4.17: 3',5'-cyclic-nucleotide 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:1so2, PDBe:1so2, PDBj:1so2
PDBsum1so2
PubMed15147193
UniProtQ13370|PDE3B_HUMAN cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (Gene Name=PDE3B)

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