Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T77400 | Target Info | |||
| Target Name | Phosphodiesterase 2A (PDE2A) | ||||
| Synonyms | cGMP-dependent 3',5'-cyclic phosphodiesterase; PDE-II; Cyclic-GMP phosphodiesterase; Cyclic GMP-stimulated phosphodiesterase; Cyclic GMP stimulated phosphodiesterase; CGSPDE; CGS-PDE | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | PDE2A | ||||
| Biochemical Class | Phosphoric diester hydrolase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | BAY-60-7550 | Ligand Info | |||
| Canonical SMILES | CC1=C2C(=O)NC(=NN2C(=N1)C(CCCC3=CC=CC=C3)C(C)O)CC4=CC(=C(C=C4)OC)OC | ||||
| InChI | 1S/C27H32N4O4/c1-17-25-27(33)29-24(16-20-13-14-22(34-3)23(15-20)35-4)30-31(25)26(28-17)21(18(2)32)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,18,21,32H,8,11-12,16H2,1-4H3,(H,29,30,33)/t18-,21+/m1/s1 | ||||
| InChIKey | MYTWFJKBZGMYCS-NQIIRXRSSA-N | ||||
| PubChem Compound ID | 135564787 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5U7D PDE2 catalytic domain complexed with inhibitors | ||||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [1] |
| PDB Sequence |
DDEYTKLLHD
588 GIQPVAAIDS598 NFASFTYTPR608 SLPEDDTSMA618 ILSMLQDMNF628 INNYKIDCPT 638 LARFCLMVKK648 GYRDPPYHNW658 MHAFSVSHFC668 YLLYKNLELT678 NYLEDIEIFA 688 LFISCMCHDL698 DHRGTNNSFQ708 VASKSVLAAL718 YSSEGSVMER728 HHFAQAIAIL 738 NTHGCNIFDH748 FSRKDYQRML758 DLMRDIILAT768 DLAHHLRIFK778 DLQKMAEVGY 788 DRNNKQHHRL798 LLCLLMTSCD808 LSDQTKGWKT818 TRKIAELIYK828 EFFSQGDLEK 838 AMGNRPMEMM848 DREKAYIPEL858 QISFMEHIAM868 PIYKLLQDLF878 PKAAELYERV 888 ASNREHWTKV898 SHKFTIRGLP908 SNNSLDFL
|
|||||
|
|
TYR655
2.885
HIS656
2.906
ALA767
3.387
THR768
2.586
ASP769
3.447
LEU770
2.814
HIS773
2.961
THR805
2.973
ASP808
3.813
LEU809
3.018
ASP811
4.289
GLN812
2.833
|
|||||
| PDB ID: 4HTX Crystal structure of PDE2 catalytic domain in complex with BAY60-7550 | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [2] |
| PDB Sequence |
DDEYTKLLHD
588 GIQPVAAIDS598 NFASFTYTPR608 SLPEDDTSMA618 ILSMLQDMNF628 INNYKIDCPT 638 LARFCLMVKK648 GYRDPPYHNW658 MHAFSVSHFC668 YLLYKNLELT678 NYLEDIEIFA 688 LFISCMCHDL698 DHRGTNNSFQ708 VASKSVLAAL718 YSSEGSVMER728 HHFAQAIAIL 738 NTHGCNIFDH748 FSRKDYQRML758 DLMRDIILAT768 DLAHHLRIFK778 DLQKMAEVGY 788 DRNNKQHHRL798 LLCLLMTSCD808 LSDQTKGWKT818 TRKIAELIYK828 EFFSQGDLEK 838 AMGNRPMEMM848 DREKAYIPEL858 QISFMEHIAM868 PIYKLLQDLF878 PKAAELYERV 888 ASNREHWTKV898 SHKFTIRGLP908 SNNSLDFL
|
|||||
|
|
TYR655
3.700
HIS656
3.672
ALA767
4.670
THR768
3.692
ASP769
3.994
LEU770
3.445
HIS773
3.737
THR805
3.956
ASP808
4.806
LEU809
3.630
ASP811
4.756
GLN812
2.931
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor. J Med Chem. 2017 Jul 13;60(13):5673-5698. | ||||
| REF 2 | X-ray crystal structure of phosphodiesterase 2 in complex with a highly selective, nanomolar inhibitor reveals a binding-induced pocket important for selectivity. J Am Chem Soc. 2013 Aug 14;135(32):11708-11. | ||||
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