Structure of PDB 2wey Chain A Binding Site BS01

Receptor Information
>2wey Chain A (length=324) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHR
SCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHT
LFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHF
SQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLE
EMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEF
WAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILP
PTEPLLKACRDNLSQWEKVIRGEE
Ligand information
Ligand IDEV1
InChIInChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
InChIKeyXQYZDYMELSJDRZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O(c1ccc(cc1OC)Cc3nccc2cc(OC)c(OC)cc23)C
OpenEye OEToolkits 1.6.1COc1ccc(cc1OC)Cc2c3cc(c(cc3ccn2)OC)OC
CACTVS 3.352COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
FormulaC20 H21 N O4
Name1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXYISOQUINOLINE;
Papaverine
ChEMBLCHEMBL19224
DrugBankDB01113
ZINCZINC000000056555
PDB chain2wey Chain A Residue 1771 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2wey Cross-Linking of Protein Crystals as an Aid in the Generation of Binary Protein-Ligand Crystal Complexes, Exemplified by the Human Pde10A-Papaverine Structure.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y524 H525 L635 I692 F696 G725 F729
Binding residue
(residue number reindexed from 1)		Y78 H79 L189 I246 F250 G279 F283
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.12,IC50=76nM
BindingDB: IC50=36nM
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:2wey, PDBe:2wey, PDBj:2wey
PDBsum2wey
PubMed19622871
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

[Back to BioLiP]