Structure of PDB 1so2 Chain B Binding Site BS03

Receptor Information
>1so2 Chain B (length=363) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDLILVEEYDSLIEKMSNWNFPIFELVEKMGEKSGRILSQVMYTLFQDTG
LLEIFKIPTQQFMNYFRALENGYRDIPYHNRIHATDVLHAVWYLTTRPVP
GLQQIHNGGRIAYISSKSCSNPDESYGCLSSNIPALELMALYVAAAMHDY
DHPGRTNAFLVATNAPQAVLYNDRSVLENHHAASAWNLYLSRPEYNFLLH
LDHVEFKRFRFLVIEAILATDLKKHFDFLAEFNAKANDVNSNGIEWSNEN
DRLLVCQVCIKLADINGPAKVRDLHLKWTEGIVNEFYEQGDEEANLGLPI
SPFMDRSSPQLAKLQESFITHIVGPLCNSYDAAGLLPGQWLESRRRIFCQ
LMHHLTENHKIWK
Ligand information
Ligand IDHG9
InChIInChI=1S/C17H35NO7/c1-2-3-4-5-6-7-8-15(23)18(9-10-19)11-13(21)16(24)17(25)14(22)12-20/h13-14,16-17,19-22,24-25H,2-12H2,1H3/t13-,14+,16-,17+/m1/s1
InChIKeyREPLXGVUTGZQCG-WTTBNOFXSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCCCCC(=O)N(CCO)C[CH](O)[CH](O)[CH](O)[CH](O)CO
CACTVS 3.341CCCCCCCCC(=O)N(CCO)C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO
OpenEye OEToolkits 1.5.0CCCCCCCCC(=O)N(CCO)CC(C(C(C(CO)O)O)O)O
OpenEye OEToolkits 1.5.0CCCCCCCCC(=O)N(CCO)C[C@H]([C@H]([C@H]([C@H](CO)O)O)O)O
ACDLabs 10.04O=C(N(CCO)CC(O)C(O)C(O)C(O)CO)CCCCCCCC
FormulaC17 H35 N O7
Name1-DEOXY-1-[(2-HYDROXYETHYL)(NONANOYL)AMINO]HEXITOL;
HG9A-9;
NONANOYL-N-HYDROXYETHYLGLUCAMIDE
ChEMBL
DrugBankDB01970
ZINCZINC000014880162
PDB chain1so2 Chain B Residue 452 [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)		A985 K1070 I1071 K1073
Binding residue
(residue number reindexed from 1)		A312 K360 I361 K363
Annotation score1
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

View graph for
Molecular Function
View graph for
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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