Structure of PDB 1ro6 Chain A Binding Site BS03

Receptor Information
>1ro6 Chain A (length=344) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SISRFGVNTENEDHLAKELEDLNKWGLNIFNVAGYSHNRPLTCIMYAIFQ
ERDLLKTFRISSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLS
TPALDAVFTDLEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDES
VLENHHLAVGFKLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHM
SLLADLKTMVETKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLE
LYRQWTDRIMEEFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIV
HPLWETWADLVQPDAQDILDTLEDNRNWYQSMIPQAPAPPLDEQ
Ligand information
Ligand IDROL
InChIInChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyHJORMJIFDVBMOB-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1ccc(cc1OC2CCCC2)[C@@H]3CNC(=O)C3
OpenEye OEToolkits 1.5.0COc1ccc(cc1OC2CCCC2)C3CC(=O)NC3
OpenEye OEToolkits 1.5.0COc1ccc(cc1OC2CCCC2)[C@H]3CC(=O)NC3
CACTVS 3.341COc1ccc(cc1OC2CCCC2)[CH]3CNC(=O)C3
ACDLabs 10.04O=C3NCC(c2cc(OC1CCCC1)c(OC)cc2)C3
FormulaC16 H21 N O3
NameROLIPRAM;
(4R)-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]-2-PYRROLIDINONE
ChEMBLCHEMBL430893
DrugBankDB04149
ZINCZINC000000004982
PDB chain1ro6 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ro6 Crystal structures of the catalytic domain of phosphodiesterase 4B complexed with AMP, 8-Br-AMP, and rolipram.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y233 H234 T407 I410 F414 Q443 F446
Binding residue
(residue number reindexed from 1)		Y82 H83 T256 I259 F263 Q292 F295
Annotation score1
Binding affinityMOAD: Ki~375nM
PDBbind-CN: -logKd/Ki=6.46,Ki=350nM
Enzymatic activity
Enzyme Commision number 3.1.4.53: 3',5'-cyclic-AMP 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:1ro6, PDBe:1ro6, PDBj:1ro6
PDBsum1ro6
PubMed15003452
UniProtQ07343|PDE4B_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4B (Gene Name=PDE4B)

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