Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol | Ligand Info | |||||
| Structure Description | Selective Inhibitors of PDE2, PDE9, and PDE10: Modulators of Activity of the Central Nervous System | PDB:4C1I | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [1] |
| PDB Sequence |
EYTKLLHDGI
590 QPVAAIDSNF600 ASFTYTPRSL610 PEDDTSMAIL620 SMLQDMNFIN630 NYKIDCPTLA 640 RFCLMVKKGY650 RDPPYHNWMH660 AFSVSHFCYL670 LYKNLELTNY680 LEDIEIFALF 690 ISCMCHDLDH700 RGTNNSFQVA710 SKSVLAALYS720 SEGSVMERHH730 FAQAIAILNT 740 HGCNIFDHFS750 RKDYQRMLDL760 MRDIILATDL770 AHHLRIFKDL780 QKMAEVGYDR 790 NNKQHHRLLL800 CLLMTSCDLS810 DQTKGWKTTR820 KIAELIYKEF830 FSQGDLEKAM 840 GNRPMEMMDR850 EKAYIPELQI860 SFMEHIAMPI870 YKLLQDLFPK880 AAELYERVAS 890 NREHWTKVSH900 KFTIR
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| Ligand Name: Isobutylmethylxanthine | Ligand Info | |||||
| Structure Description | hPDE2A catalytic domain complexed with IBMX | PDB:3ITU | ||||
| Method | X-ray diffraction | Resolution | 1.58 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
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| Ligand Name: BAY-60-7550 | Ligand Info | |||||
| Structure Description | PDE2 catalytic domain complexed with inhibitors | PDB:5U7D | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [3] |
| 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
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .19F or .19F2 or .19F3 or :319F;style chemicals stick;color identity;select .A:655 or .A:656 or .A:767 or .A:768 or .A:769 or .A:770 or .A:773 or .A:805 or .A:808 or .A:809 or .A:811 or .A:812 or .A:822 or .A:826 or .A:827 or .A:829 or .A:830 or .A:847 or .A:858 or .A:859 or .A:861 or .A:862 or .A:866 or .A:870; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3-(hydroxymethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione | Ligand Info | |||||
| Structure Description | PDE2 in complex with compound 5 | PDB:6CYC | ||||
| Method | X-ray diffraction | Resolution | 1.54 Å | Mutation | No | [4] |
| PDB Sequence |
SLYKKAGFYT
583 KLLHDGIQPV593 AAIDSNFASF603 TYTPRSLPED613 DTSMAILSML623 QDMNFINNYK 633 IDCPTLARFC643 LMVKKGYRDP653 PYHNWMHAFS663 VSHFCYLLYK673 NLELTNYLED 683 IEIFALFISC693 MCHDLDHRGT703 NNSFQVASKS713 VLAALYSSEG723 SVMERHHFAQ 733 AIAILNTHGC743 NIFDHFSRKD753 YQRMLDLMRD763 IILATDLAHH773 LRIFKDLQKM 783 AEVGYDRNNK793 QHHRLLLCLL803 MTSCDLSDQT813 KGWKTTRKIA823 ELIYKEFFSQ 833 GDLEKAMGNR843 PMEMMDREKA853 YIPELQISFM863 EHIAMPIYKL873 LQDLFPKAAE 883 LYERVASNRE893 HWTKVSHKFT903 IRGLPSNNSL913 DFL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FKJ or .FKJ2 or .FKJ3 or :3FKJ;style chemicals stick;color identity;select .A:655 or .A:656 or .A:767 or .A:768 or .A:769 or .A:770 or .A:773 or .A:805 or .A:808 or .A:809 or .A:811 or .A:812 or .A:822 or .A:826 or .A:827 or .A:830 or .A:847 or .A:859 or .A:862 or .A:866 or .A:870; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR655
3.421
HIS656
3.629
ALA767
4.379
THR768
3.356
ASP769
3.857
LEU770
3.390
HIS773
4.279
THR805
3.329
ASP808
3.468
LEU809
3.595
ASP811
4.617
|
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| Ligand Name: 3-(2,2,2-trifluoroethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione | Ligand Info | |||||
| Structure Description | PDE2 in complex with compound 7 | PDB:6CYB | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [4] |
| PDB Sequence |
SLYKKAGFYT
583 KLLHDGIQPV593 AAIDSNFASF603 TYTPRSLPED613 DTSMAILSML623 QDMNFINNYK 633 IDCPTLARFC643 LMVKKGYRDP653 PYHNWMHAFS663 VSHFCYLLYK673 NLELTNYLED 683 IEIFALFISC693 MCHDLDHRGT703 NNSFQVASKS713 VLAALYSSEG723 SVMERHHFAQ 733 AIAILNTHGC743 NIFDHFSRKD753 YQRMLDLMRD763 IILATDLAHH773 LRIFKDLQKM 783 AEVGYDRNNK793 QHHRLLLCLL803 MTSCDLSDQT813 KGWKTTRKIA823 ELIYKEFFSQ 833 GDLEKAMGNR843 PMEMMDREKA853 YIPELQISFM863 EHIAMPIYKL873 LQDLFPKAAE 883 LYERVASNRE893 HWTKVSHKFT903 IRGLPSNNSL913 DFL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FKV or .FKV2 or .FKV3 or :3FKV;style chemicals stick;color identity;select .A:655 or .A:656 or .A:767 or .A:768 or .A:769 or .A:770 or .A:773 or .A:805 or .A:808 or .A:809 or .A:810 or .A:811 or .A:812 or .A:822 or .A:826 or .A:827 or .A:830 or .A:847 or .A:859 or .A:862 or .A:866 or .A:870; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR655
3.258
HIS656
3.586
ALA767
4.459
THR768
3.329
ASP769
3.922
LEU770
3.353
HIS773
4.396
THR805
3.487
ASP808
3.135
LEU809
3.221
SER810
4.802
|
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| Ligand Name: 3-(hydroxymethyl)-6-methyl-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one | Ligand Info | |||||
| Structure Description | PDE2 in complex with compound 7 | PDB:6CYD | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [4] |
| PDB Sequence |
SLYKKAGFYT
583 KLLHDGIQPV593 AAIDSNFASF603 TYTPRSLPED613 DTSMAILSML623 QDMNFINNYK 633 IDCPTLARFC643 LMVKKGYRDP653 PYHNWMHAFS663 VSHFCYLLYK673 NLELTNYLED 683 IEIFALFISC693 MCHDLDHRGT703 NNSFQVASKS713 VLAALYSSEG723 SVMERHHFAQ 733 AIAILNTHGC743 NIFDHFSRKD753 YQRMLDLMRD763 IILATDLAHH773 LRIFKDLQKM 783 AEVGYDRNNK793 QHHRLLLCLL803 MTSCDLSDQT813 KGWKTTRKIA823 ELIYKEFFSQ 833 GDLEKAMGNR843 PMEMMDREKA853 YIPELQISFM863 EHIAMPIYKL873 LQDLFPKAAE 883 LYERVASNRE893 HWTKVSHKFT903 IRGLPSNNSL913 DFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FKG or .FKG2 or .FKG3 or :3FKG;style chemicals stick;color identity;select .A:655 or .A:656 or .A:767 or .A:768 or .A:769 or .A:770 or .A:773 or .A:805 or .A:808 or .A:809 or .A:811 or .A:812 or .A:822 or .A:826 or .A:827 or .A:830 or .A:847 or .A:859 or .A:862 or .A:866 or .A:870; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR655
3.481
HIS656
3.796
ALA767
4.299
THR768
3.245
ASP769
3.743
LEU770
3.372
HIS773
4.416
THR805
3.420
ASP808
3.473
LEU809
3.691
ASP811
4.556
|
|||||
| Ligand Name: 6-chloro-1-methyl-N-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine | Ligand Info | |||||
| Structure Description | Crystal structure of PDE2 in complex with complex 9 | PDB:6B97 | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | No | [5] |
| PDB Sequence |
SLYKKAGFYT
583 KLLHDGIQPV593 AAIDSNFASF603 TYTPRSLPED613 DTSMAILSML623 QDMNFINNYK 633 IDCPTLARFC643 LMVKKGYRDP653 PYHNWMHAFS663 VSHFCYLLYK673 NLELTNYLED 683 IEIFALFISC693 MCHDLDHRGT703 NNSFQVASKS713 VLAALYSSEG723 SVMERHHFAQ 733 AIAILNTHGC743 NIFDHFSRKD753 YQRMLDLMRD763 IILATDLAHH773 LRIFKDLQKM 783 AEVGYDRNNK793 QHHRLLLCLL803 MTSCDLSDQT813 KGWKTTRKIA823 ELIYKEFFSQ 833 GDLEKAMGNR843 PMEMMDREKA853 YIPELQISFM863 EHIAMPIYKL873 LQDLFPKAAE 883 LYERVASNRE893 HWTKVSHKFT903 IRGLPSNNSL913 DFL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CZY or .CZY2 or .CZY3 or :3CZY;style chemicals stick;color identity;select .A:655 or .A:656 or .A:767 or .A:768 or .A:769 or .A:770 or .A:773 or .A:805 or .A:808 or .A:809 or .A:812 or .A:822 or .A:826 or .A:827 or .A:830 or .A:847 or .A:858 or .A:859 or .A:862 or .A:866 or .A:870; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR655
4.130
HIS656
3.881
ALA767
4.034
THR768
3.219
ASP769
3.898
LEU770
3.353
HIS773
4.247
THR805
3.199
ASP808
3.426
LEU809
3.719
GLN812
3.113
|
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| Ligand Name: 6-chloro-N-{1-[4-(trifluoromethyl)phenyl]cyclopropyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine | Ligand Info | |||||
| Structure Description | Crystal Structure of PDE2 in complex with compound 16 | PDB:6B96 | ||||
| Method | X-ray diffraction | Resolution | 1.88 Å | Mutation | No | [5] |
| PDB Sequence |
SLYKKAGFYT
583 KLLHDGIQPV593 AAIDSNFASF603 TYTPRSLPED613 DTSMAILSML623 QDMNFINNYK 633 IDCPTLARFC643 LMVKKGYRDP653 PYHNWMHAFS663 VSHFCYLLYK673 NLELTNYLED 683 IEIFALFISC693 MCHDLDHRGT703 NNSFQVASKS713 VLAALYSSEG723 SVMERHHFAQ 733 AIAILNTHGC743 NIFDHFSRKD753 YQRMLDLMRD763 IILATDLAHH773 LRIFKDLQKM 783 AEVGYDRNNK793 QHHRLLLCLL803 MTSCDLSDQT813 KGWKTTRKIA823 ELIYKEFFSQ 833 GDLEKAMGNR843 PMEMMDREKA853 YIPELQISFM863 EHIAMPIYKL873 LQDLFPKAAE 883 LYERVASNRE893 HWTKVSHKFT903 IRGLPSNNSL913 DFL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CZV or .CZV2 or .CZV3 or :3CZV;style chemicals stick;color identity;select .A:655 or .A:656 or .A:767 or .A:768 or .A:769 or .A:770 or .A:773 or .A:805 or .A:808 or .A:809 or .A:812 or .A:822 or .A:826 or .A:827 or .A:830 or .A:847 or .A:858 or .A:859 or .A:862 or .A:866 or .A:870; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR655
4.106
HIS656
3.643
ALA767
4.433
THR768
3.381
ASP769
3.965
LEU770
3.471
HIS773
4.378
THR805
3.453
ASP808
3.460
LEU809
3.522
GLN812
3.923
|
|||||
| Ligand Name: 6-Chloro-n,1-dimethyl-1h-pyrazolo[3,4-d]pyrimidin-4-amine | Ligand Info | |||||
| Structure Description | PDE2 in complex with compound 1 | PDB:6B98 | ||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | No | [5] |
| PDB Sequence |
TSLYKKAGFY
582 TKLLHDGIQP592 VAAIDSNFAS602 FTYTPRSLPE612 DDTSMAILSM622 LQDMNFINNY 632 KIDCPTLARF642 CLMVKKGYRD652 PPYHNWMHAF662 SVSHFCYLLY672 KNLELTNYLE 682 DIEIFALFIS692 CMCHDLDHRG702 TNNSFQVASK712 SVLAALYSSE722 GSVMERHHFA 732 QAIAILNTHG742 CNIFDHFSRK752 DYQRMLDLMR762 DIILATDLAH772 HLRIFKDLQK 782 MAEVGYDRNN792 KQHHRLLLCL802 LMTSCDLSDQ812 TKGWKTTRKI822 AELIYKEFFS 832 QGDLEKAMGN842 RPMEMMDREK852 AYIPELQISF862 MEHIAMPIYK872 LLQDLFPKAA 882 ELYERVASNR892 EHWTKVSHKF902 TIRGLPSNNS912 LDFL
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D07 or .D072 or .D073 or :3D07;style chemicals stick;color identity;select .A:655 or .A:656 or .A:770 or .A:809 or .A:812 or .A:822 or .A:823 or .A:826 or .A:827 or .A:830 or .A:847 or .A:859 or .A:862; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: [(1S)-6-fluoro-8-(methylsulfonyl)-9-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid | Ligand Info | |||||
| Structure Description | PDE2 complexed with 2-[6-fluoro-8-methylsulfonyl-9-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid | PDB:6BLF | ||||
| Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | No | [6] |
| PDB Sequence |
STSLYKKAGF
572 DDEYTKLLHD588 GIQPVAAIDS598 NFASFTYTPR608 SLPEDDTSMA618 ILSMLQDMNF 628 INNYKIDCPT638 LARFCLMVKK648 GYRDPPYHNW658 MHAFSVSHFC668 YLLYKNLELT 678 NYLEDIEIFA688 LFISCMCHDL698 DHRGTNNSFQ708 VASKSVLAAL718 YSSEGSVMER 728 HHFAQAIAIL738 NTHGCNIFDH748 FSRKDYQRML758 DLMRDIILAT768 DLAHHLRIFK 778 DLQKMAEVGY788 DRNNKQHHRL798 LLCLLMTSCD808 LSDQTKGWKT818 TRKIAELIYK 828 EFFSQGDLEK838 AMGNRPMEMM848 DREKAYIPEL858 QISFMEHIAM868 PIYKLLQDLF 878 PKAAELYERV888 ASNREHWTKV898 SHKFTIRGLP908 SNNSLDFL
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DY1 or .DY12 or .DY13 or :3DY1;style chemicals stick;color identity;select .A:655 or .A:656 or .A:704 or .A:705 or .A:767 or .A:768 or .A:769 or .A:770 or .A:773 or .A:805 or .A:808 or .A:809 or .A:812 or .A:822 or .A:826 or .A:827 or .A:830 or .A:847 or .A:858 or .A:859 or .A:862 or .A:866 or .A:870; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR655
3.416
HIS656
3.675
ASN704
3.358
ASN705
4.980
ALA767
4.090
THR768
3.182
ASP769
3.804
LEU770
3.289
HIS773
4.158
THR805
3.347
ASP808
3.731
LEU809
3.469
|
|||||
| Ligand Name: 1-(5-Butoxypyridin-3-Yl)-4-Methyl-8-(Morpholin-4-Ylmethyl)[1,2,4]triazolo[4,3-A]quinoxaline | Ligand Info | |||||
| Structure Description | PDE2a catalytic domain in complex with a brain penetrant inhibitor | PDB:4D08 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [7] |
| 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 SNNSLDFLD
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Q2T or .Q2T2 or .Q2T3 or :3Q2T;style chemicals stick;color identity;select .A:655 or .A:656 or .A:704 or .A:768 or .A:770 or .A:773 or .A:805 or .A:808 or .A:809 or .A:812 or .A:822 or .A:826 or .A:827 or .A:830 or .A:845 or .A:847 or .A:848 or .A:859 or .A:862 or .A:866 or .A:870; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR655
3.902
HIS656
3.884
ASN704
3.200
THR768
3.234
LEU770
4.083
HIS773
4.355
THR805
3.909
ASP808
3.168
LEU809
3.732
GLN812
3.625
ILE822
4.246
|
|||||
| Ligand Name: [(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone | Ligand Info | |||||
| Structure Description | [1,2,4]Triazolo[1,5-a]pyrimidine Phosphodiesterase 2 Inhibitors | PDB:6ZND | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [8] |
| PDB Sequence |
QPVAIDSNFA
601 SFTYTPRSLP611 EDDTSMAILS621 MLQDMNFINN631 YKIDCPTLAR641 FCLMVKKGYR 651 DPPYHNWMHA661 FSVSHFCYLL671 YKNLELTNYL681 EDIEIFALFI691 SCMCHDLDHR 701 GTNNSFQVAS711 KSVLAALYSS721 EGSVMERHHF731 AQAIAILNTH741 GCNIFDHFSR 751 KDYQRMLDLM761 RDIILATDLA771 HHLRIFKDLQ781 KMAEVGYDRN791 NKQHHRLLLC 801 LLMTSCDLSD811 QTKGWKTTRK821 IAELIYKEFF831 SQGDLEKAMG841 NRPMEMMDRE 851 KAYIPELQIS861 FMEHIAMPIY871 KLLQDLFPKA881 AELYERVASN891 REHWTKVSHK 901 FTIRGLPNNS912 LDFL
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QMZ or .QMZ2 or .QMZ3 or :3QMZ;style chemicals stick;color identity;select .A:655 or .A:656 or .A:770 or .A:774 or .A:808 or .A:809 or .A:812 or .A:822 or .A:826 or .A:827 or .A:830 or .A:847 or .A:858 or .A:859 or .A:861 or .A:862 or .A:863 or .A:866; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-Benzyl-4-Methyl-1-Phenyl[1,2,4]triazolo[4,3-A]quinoxaline-8-Carboxamide | Ligand Info | |||||
| Structure Description | PDE2a catalytic domain in complex with a brain penetrant inhibitor | PDB:4D09 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [7] |
| 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 SNNSLDFLDE918
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .788 or .7882 or .7883 or :3788;style chemicals stick;color identity;select .A:655 or .A:656 or .A:768 or .A:770 or .A:771 or .A:774 or .A:808 or .A:809 or .A:812 or .A:822 or .A:826 or .A:827 or .A:830 or .A:847 or .A:859 or .A:862 or .A:866; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-(2-Hydroxyethyl)-3-(2-Methylbutan-2-Yl)-5-[4-(2-Methyl-1h-Imidazol-1-Yl)phenyl]-6,7-Dihydropyrazolo[4,3-E][1,4]diazepin-8(1h)-One | Ligand Info | |||||
| Structure Description | Crystal structure of of PDE2-inhibitor complex | PDB:4JIB | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [9] |
| PDB Sequence |
AMDDEYTKLL
586 HDGIQPVAAI596 DSNFASFTYT606 PRSLPEDDTS616 MAILSMLQDM626 NFINNYKIDC 636 PTLARFCLMV646 KKGYRDPPYH656 NWMHAFSVSH666 FCYLLYKNLE676 LTNYLEDIEI 686 FALFISCMCH696 DLDHRGTNNS706 FQVASKSVLA716 ALYSSEGSVM726 ERHHFAQAIA 736 ILNTHGCNIF746 DHFSRKDYQR756 MLDLMRDIIL766 ATDLAHHLRI776 FKDLQKMAEV 786 GYDRNNKQHH796 RLLLCLLMTS806 CDLSDQTKGW816 KTTRKIAELI826 YKEFFSQGDL 836 EKAMGNRPME846 MMDREKAYIP856 ELQISFMEHI866 AMPIYKLLQD876 LFPKAAELYE 886 RVASNREHWT896 KVSHKFTIRG906 LPSNNSLDFL916
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1L6 or .1L62 or .1L63 or :31L6;style chemicals stick;color identity;select .A:655 or .A:656 or .A:770 or .A:808 or .A:809 or .A:810 or .A:811 or .A:812 or .A:822 or .A:826 or .A:827 or .A:830 or .A:847 or .A:858 or .A:859 or .A:861 or .A:862; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-((1S)-2-hydroxy-2-methyl-1-(4-(trifluoromethoxy)phenyl)propyl)-6-methyl-5-(3-methyl-1H-1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide | Ligand Info | |||||
| Structure Description | Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor for the Treatment of Cognitive Disorders | PDB:5VP1 | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [10] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9GA or .9GA2 or .9GA3 or :39GA;style chemicals stick;color identity;select .A:655 or .A:656 or .A:767 or .A:768 or .A:769 or .A:770 or .A:773 or .A:805 or .A:808 or .A:809 or .A:812 or .A:822 or .A:826 or .A:827 or .A:830 or .A:847 or .A:858 or .A:859 or .A:862 or .A:866 or .A:870; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR655
3.934
HIS656
3.702
ALA767
4.441
THR768
3.503
ASP769
4.317
LEU770
3.533
HIS773
3.056
THR805
3.110
ASP808
3.489
LEU809
3.467
GLN812
3.623
|
|||||
| Ligand Name: 5-[2-(2-Methoxyphenyl)ethoxy]-3-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrazine | Ligand Info | |||||
| Structure Description | PDE2 catalytic domain complexed with inhibitors | PDB:5U7J | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [3] |
| 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
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7XV or .7XV2 or .7XV3 or :37XV;style chemicals stick;color identity;select .A:655 or .A:656 or .A:770 or .A:774 or .A:808 or .A:809 or .A:812 or .A:822 or .A:826 or .A:827 or .A:830 or .A:847 or .A:858 or .A:859 or .A:861 or .A:862 or .A:866; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[3-(4-Methoxyphenoxy)azetidin-1-Yl]-1-Methyl-3-(2-Methylpropyl)-1h-Pyrazolo[3,4-D]pyrimidine | Ligand Info | |||||
| Structure Description | PDE2 catalytic domain complexed with inhibitors | PDB:5U7I | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [3] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7XS or .7XS2 or .7XS3 or :37XS;style chemicals stick;color identity;select .A:655 or .A:656 or .A:660 or .A:770 or .A:771 or .A:774 or .A:808 or .A:809 or .A:810 or .A:811 or .A:812 or .A:822 or .A:823 or .A:826 or .A:827 or .A:829 or .A:830 or .A:847 or .A:858 or .A:859 or .A:862 or .A:866; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR655
2.695
HIS656
2.893
HIS660
4.901
LEU770
3.392
ALA771
4.637
LEU774
3.047
ASP808
3.023
LEU809
3.209
SER810
4.577
ASP811
3.356
GLN812
2.897
|
|||||
| Ligand Name: 3-[5-(4-Ethylphenyl)-1-methylpyrazol-4-yl]-5-propoxy-[1,2,4]triazolo[4,3-a]pyrazine | Ligand Info | |||||
| Structure Description | PDE2 catalytic domain complexed with inhibitors | PDB:5U7K | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | No | [3] |
| PDB Sequence |
AMDDEYTKLL
586 HDGIQPVAAI596 DSNFASFTYT606 PRSLPEDDTS616 MAILSMLQDM626 NFINNYKIDC 636 PTLARFCLMV646 KKGYRDPPYH656 NWMHAFSVSH666 FCYLLYKNLE676 LTNYLEDIEI 686 FALFISCMCH696 DLDHRGTNNS706 FQVASKSVLA716 ALYSSEGSVM726 ERHHFAQAIA 736 ILNTHGCNIF746 DHFSRKDYQR756 MLDLMRDIIL766 ATDLAHHLRI776 FKDLQKMAEV 786 GYDRNNKQHH796 RLLLCLLMTS806 CDLSDQTKGW816 KTTRKIAELI826 YKEFFSQGDL 836 EKAMGNRPME846 MMDREKAYIP856 ELQISFMEHI866 AMPIYKLLQD876 LFPKAAELYE 886 RVASNREHWT896 KVSHKFTIRG906 LPSNNSLDFL916
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7Y1 or .7Y12 or .7Y13 or :37Y1;style chemicals stick;color identity;select .A:655 or .A:656 or .A:767 or .A:768 or .A:769 or .A:770 or .A:773 or .A:805 or .A:808 or .A:809 or .A:812 or .A:822 or .A:826 or .A:827 or .A:830 or .A:847 or .A:859 or .A:862 or .A:866 or .A:870; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR655
3.833
HIS656
3.794
ALA767
4.723
THR768
3.856
ASP769
4.622
LEU770
3.647
HIS773
3.759
THR805
3.822
ASP808
3.262
LEU809
3.738
|
|||||
| Ligand Name: 6-methyl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of human phosphodiesterase 2A in complex with 6-methyl-N-(1-(4-(trifluoromethoxy)phenyl)propyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide | PDB:5XKM | ||||
| Method | X-ray diffraction | Resolution | 2.16 Å | Mutation | No | [11] |
| 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 SNNSLDFLDE918
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .87R or .87R2 or .87R3 or :387R;style chemicals stick;color identity;select .A:655 or .A:656 or .A:767 or .A:768 or .A:769 or .A:770 or .A:773 or .A:805 or .A:808 or .A:809 or .A:812 or .A:826 or .A:827 or .A:830 or .A:847 or .A:858 or .A:859 or .A:862 or .A:866 or .A:870; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR655
3.912
HIS656
3.462
ALA767
4.537
THR768
3.494
ASP769
4.215
LEU770
3.459
HIS773
3.251
THR805
3.047
ASP808
3.471
LEU809
3.406
|
|||||
| Ligand Name: N-{(1s)-1-[3-Fluoro-4-(Trifluoromethoxy)phenyl]-2-Methoxyethyl}-7-Methoxy-2-Oxo-2,3-Dihydropyrido[2,3-B]pyrazine-4(1h)-Carboxamide | Ligand Info | |||||
| Structure Description | Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor for the Treatment of Cognitive Disorders | PDB:5VP0 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [12] |
| PDB Sequence |
TKLLHDGIQP
592 VAAIDSNFAS602 FTYTPRSLPE612 DDTSMAILSM622 LQDMNFINNY632 KIDCPTLARF 642 CLMVKKGYRD652 PPYHNWMHAF662 SVSHFCYLLY672 KNLELTNYLE682 DIEIFALFIS 692 CMCHDLDHRG702 TNNSFQVASK712 SVLAALYSSE722 GSVMERHHFA732 QAIAILNTHG 742 CNIFDHFSRK752 DYQRMLDLMR762 DIILATDLAH772 HLRIFKDLQK782 MAEVGYDRNN 792 KQHHRLLLCL802 LMTSCDLSDQ812 TKGWKTTRKI822 AELIYKEFFS832 QGDLEKAMGN 842 RPMEMMDREK852 AYIPELQISF862 MEHIAMPIYK872 LLQDLFPKAA882 ELYERVASNR 892 EHWTKVSHKF902 TIRGLPSNNS912 LDFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9GJ or .9GJ2 or .9GJ3 or :39GJ;style chemicals stick;color identity;select .A:655 or .A:656 or .A:767 or .A:768 or .A:769 or .A:770 or .A:773 or .A:805 or .A:808 or .A:809 or .A:812 or .A:819 or .A:822 or .A:823 or .A:826 or .A:827 or .A:830 or .A:847 or .A:858 or .A:859 or .A:862 or .A:866 or .A:870; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR655
4.068
HIS656
3.762
ALA767
4.604
THR768
3.579
ASP769
4.337
LEU770
3.480
HIS773
3.257
THR805
3.257
ASP808
3.557
LEU809
3.498
GLN812
3.431
THR819
4.631
|
|||||
| Ligand Name: (3r)-1-{3-[5-(4-Ethylphenyl)-1-Methyl-1h-Pyrazol-4-Yl]-1-Methyl-1h-Pyrazolo[3,4-D]pyrimidin-4-Yl}-N,N-Dimethylpyrrolidin-3-Amine | Ligand Info | |||||
| Structure Description | PDE2 catalytic domain complexed with inhibitors | PDB:5U7L | ||||
| Method | X-ray diffraction | Resolution | 2.38 Å | Mutation | No | [3] |
| 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 SNNSLDFLD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7Y4 or .7Y42 or .7Y43 or :37Y4;style chemicals stick;color identity;select .A:655 or .A:656 or .A:768 or .A:769 or .A:770 or .A:773 or .A:805 or .A:808 or .A:809 or .A:811 or .A:812 or .A:822 or .A:826 or .A:827 or .A:830 or .A:847 or .A:859 or .A:862 or .A:866 or .A:870; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR655
3.319
HIS656
3.817
THR768
4.084
ASP769
4.651
LEU770
3.380
HIS773
4.059
THR805
3.869
ASP808
3.282
LEU809
3.636
ASP811
4.397
|
|||||
| Ligand Name: [(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-fluoro-3-iodophenyl)methanone | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A IN COMPLEX WITH 3,3-difluoro-1-[(4-fluoro-3-iodophenyl)carbonyl]-5-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperidine | PDB:5U00 | ||||
| Method | X-ray diffraction | Resolution | 1.41 Å | Mutation | No | [13] |
| PDB Sequence |
SAMDDEYTKL
585 LHDGIQPVAA595 IDSNFASFTY605 TPRSLPEDDT615 SMAILSMLQD625 MNFINNYKID 635 CPTLARFCLM645 VKKGYRDPPY655 HNWMHAFSVS665 HFCYLLYKNL675 ELTNYLEDIE 685 IFALFISCMC695 HDLDHRGTNN705 SFQVASKSVL715 AALYSSEGSV725 MERHHFAQAI 735 AILNTHGCNI745 FDHFSRKDYQ755 RMLDLMRDII765 LATDLAHHLR775 IFKDLQKMAE 785 VGYDRNNKQH795 HRLLLCLLMT805 SCDLSDQTKG815 WKTTRKIAEL825 IYKEFFSQGD 835 LEKAMGNRPM845 EMMDREKAYI855 PELQISFMEH865 IAMPIYKLLQ875 DLFPKAAELY 885 ERVASNREHW895 TKVSHKFTIR905 GLPSNNSLDF915 L
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7OV or .7OV2 or .7OV3 or :37OV;style chemicals stick;color identity;select .A:655 or .A:656 or .A:770 or .A:808 or .A:809 or .A:810 or .A:811 or .A:812 or .A:822 or .A:826 or .A:827 or .A:830 or .A:847 or .A:858 or .A:859 or .A:861 or .A:862 or .A:866; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4-difluorophenyl)methanone | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A IN COMPLEX WITH 1-[(3,4-difluorophenyl)carbonyl]-3,3-difluoro-5-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperidine | PDB:5TZW | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | No | [13] |
| PDB Sequence |
SAMDDEYTKL
585 LHDGIQPVAA595 IDSNFASFTY605 TPRSLPEDDT615 SMAILSMLQD625 MNFINNYKID 635 CPTLARFCLM645 VKKGYRDPPY655 HNWMHAFSVS665 HFCYLLYKNL675 ELTNYLEDIE 685 IFALFISCMC695 HDLDHRGTNN705 SFQVASKSVL715 AALYSSEGSV725 MERHHFAQAI 735 AILNTHGCNI745 FDHFSRKDYQ755 RMLDLMRDII765 LATDLAHHLR775 IFKDLQKMAE 785 VGYDRNNKQH795 HRLLLCLLMT805 SCDLSDQTKG815 WKTTRKIAEL825 IYKEFFSQGD 835 LEKAMGNRPM845 EMMDREKAYI855 PELQISFMEH865 IAMPIYKLLQ875 DLFPKAAELY 885 ERVASNREHW895 TKVSHKFTIR905 GLPSNNSLDF915 LD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7P4 or .7P42 or .7P43 or :37P4;style chemicals stick;color identity;select .A:655 or .A:656 or .A:770 or .A:808 or .A:809 or .A:811 or .A:812 or .A:822 or .A:826 or .A:827 or .A:830 or .A:847 or .A:858 or .A:859 or .A:862 or .A:866; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: CID 118479645 | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A IN COMPLEX WITH 1-[(3-bromo-4-fluorophenyl)carbonyl]-3,3-difluoro-5-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperidine | PDB:5TZZ | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [13] |
| PDB Sequence |
SAMDDEYTKL
585 LHDGIQPVAA595 IDSNFASFTY605 TPRSLPEDDT615 SMAILSMLQD625 MNFINNYKID 635 CPTLARFCLM645 VKKGYRDPPY655 HNWMHAFSVS665 HFCYLLYKNL675 ELTNYLEDIE 685 IFALFISCMC695 HDLDHRGTNN705 SFQVASKSVL715 AALYSSEGSV725 MERHHFAQAI 735 AILNTHGCNI745 FDHFSRKDYQ755 RMLDLMRDII765 LATDLAHHLR775 IFKDLQKMAE 785 VGYDRNNKQH795 HRLLLCLLMT805 SCDLSDQTKG815 WKTTRKIAEL825 IYKEFFSQGD 835 LEKAMGNRPM845 EMMDREKAYI855 PELQISFMEH865 IAMPIYKLLQ875 DLFPKAAELY 885 ERVASNREHW895 TKVSHKFTIR905 GLPSNNSLDF915 LD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7OJ or .7OJ2 or .7OJ3 or :37OJ;style chemicals stick;color identity;select .A:655 or .A:656 or .A:770 or .A:808 or .A:809 or .A:811 or .A:812 or .A:822 or .A:826 or .A:827 or .A:830 or .A:847 or .A:858 or .A:859 or .A:861 or .A:862 or .A:866; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: [(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-fluorophenyl)methanone | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A IN COMPLEX WITH 3,3-difluoro-1-[(4-fluorophenyl)carbonyl]-5-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperidine | PDB:5TZH | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [13] |
| PDB Sequence |
SAMDDEYTKL
585 LHDGIQPVAA595 IDSNFASFTY605 TPRSLPEDDT615 SMAILSMLQD625 MNFINNYKID 635 CPTLARFCLM645 VKKGYRDPPY655 HNWMHAFSVS665 HFCYLLYKNL675 ELTNYLEDIE 685 IFALFISCMC695 HDLDHRGTNN705 SFQVASKSVL715 AALYSSEGSV725 MERHHFAQAI 735 AILNTHGCNI745 FDHFSRKDYQ755 RMLDLMRDII765 LATDLAHHLR775 IFKDLQKMAE 785 VGYDRNNKQH795 HRLLLCLLMT805 SCDLSDQTKG815 WKTTRKIAEL825 IYKEFFSQGD 835 LEKAMGNRPM845 EMMDREKAYI855 PELQISFMEH865 IAMPIYKLLQ875 DLFPKAAELY 885 ERVASNREHW895 TKVSHKFTIR905 GLPSNNSLDF915 L
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7OP or .7OP2 or .7OP3 or :37OP;style chemicals stick;color identity;select .A:655 or .A:656 or .A:770 or .A:808 or .A:809 or .A:811 or .A:812 or .A:822 or .A:826 or .A:827 or .A:830 or .A:847 or .A:858 or .A:859 or .A:862 or .A:866; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [(3S)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-naphthalen-2-ylmethanone | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A WITH 3-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl-1-[(naphthalene-2-yl)carbonyl]piperidine | PDB:5TZA | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [13] |
| PDB Sequence |
SAMDDEYTKL
585 LHDGIQPVAA595 IDSNFASFTY605 TPRSLPEDDT615 SMAILSMLQD625 MNFINNYKID 635 CPTLARFCLM645 VKKGYRDPPY655 HNWMHAFSVS665 HFCYLLYKNL675 ELTNYLEDIE 685 IFALFISCMC695 HDLDHRGTNN705 SFQVASKSVL715 AALYSSEGSV725 MERHHFAQAI 735 AILNTHGCNI745 FDHFSRKDYQ755 RMLDLMRDII765 LATDLAHHLR775 IFKDLQKMAE 785 VGYDRNNKQH795 HRLLLCLLMT805 SCDLSDQTKG815 WKTTRKIAEL825 IYKEFFSQGD 835 LEKAMGNRPM845 EMMDREKAYI855 PELQISFMEH865 IAMPIYKLLQ875 DLFPKAAELY 885 ERVASNREHW895 TKVSHKFTIR905 GLPSNNSLDF915 L
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7OG or .7OG2 or .7OG3 or :37OG;style chemicals stick;color identity;select .A:655 or .A:656 or .A:770 or .A:808 or .A:809 or .A:811 or .A:812 or .A:822 or .A:826 or .A:827 or .A:830 or .A:847 or .A:858 or .A:859 or .A:861 or .A:862 or .A:866; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3R)-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-N-naphthalen-2-ylpiperidine-3-carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A IN COMPLEX with [1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-N-(naphthalene-2-yl)piperidine-3-carboxamide | PDB:5TZ3 | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [13] |
| PDB Sequence |
SAMDDEYTKL
585 LHDGIQPVAA595 IDSNFASFTY605 TPRSLPEDDT615 SMAILSMLQD625 MNFINNYKID 635 CPTLARFCLM645 VKKGYRDPPY655 HNWMHAFSVS665 HFCYLLYKNL675 ELTNYLEDIE 685 IFALFISCMC695 HDLDHRGTNN705 SFQVASKSVL715 AALYSSEGSV725 MERHHFAQAI 735 AILNTHGCNI745 FDHFSRKDYQ755 RMLDLMRDII765 LATDLAHHLR775 IFKDLQKMAE 785 VGYDRNNKQH795 HRLLLCLLMT805 SCDLSDQTKG815 WKTTRKIAEL825 IYKEFFSQGD 835 LEKAMGNRPM845 EMMDREKAYI855 PELQISFMEH865 IAMPIYKLLQ875 DLFPKAAELY 885 ERVASNREHW895 TKVSHKFTIR905 GLPSNNSLDF915 L
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7OM or .7OM2 or .7OM3 or :37OM;style chemicals stick;color identity;select .A:655 or .A:770 or .A:808 or .A:809 or .A:811 or .A:812 or .A:822 or .A:826 or .A:827 or .A:830 or .A:847 or .A:858 or .A:859 or .A:861 or .A:862 or .A:866; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: (3-chloro-4-fluorophenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A IN COMPLEX WITH 1-[(3-chloro-4-fluorophenyl)carbonyl]-3,3-difluoro-5-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperidine | PDB:5TZX | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [13] |
| PDB Sequence |
SAMDDEYTKL
585 LHDGIQPVAA595 IDSNFASFTY605 TPRSLPEDDT615 SMAILSMLQD625 MNFINNYKID 635 CPTLARFCLM645 VKKGYRDPPY655 HNWMHAFSVS665 HFCYLLYKNL675 ELTNYLEDIE 685 IFALFISCMC695 HDLDHRGTNN705 SFQVASKSVL715 AALYSSEGSV725 MERHHFAQAI 735 AILNTHGCNI745 FDHFSRKDYQ755 RMLDLMRDII765 LATDLAHHLR775 IFKDLQKMAE 785 VGYDRNNKQH795 HRLLLCLLMT805 SCDLSDQTKG815 WKTTRKIAEL825 IYKEFFSQGD 835 LEKAMGNRPM845 EMMDREKAYI855 PELQISFMEH865 IAMPIYKLLQ875 DLFPKAAELY 885 ERVASNREHW895 TKVSHKFTIR905 GLPSNNSLDF915 LD
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7OY or .7OY2 or .7OY3 or :37OY;style chemicals stick;color identity;select .A:655 or .A:656 or .A:770 or .A:808 or .A:809 or .A:810 or .A:811 or .A:812 or .A:822 or .A:826 or .A:827 or .A:830 or .A:847 or .A:858 or .A:859 or .A:862 or .A:866; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-(2-chlorophenyl)-N,4-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of human phosphodiesterase 2A with 1-(2-chlorophenyl)-N,4-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide | PDB:6C7E | ||||
| Method | X-ray diffraction | Resolution | 1.43 Å | Mutation | No | [14] |
| PDB Sequence |
SAMDDEYTKL
585 LHDGIQPVAA595 IDSNFASFTY605 TPRSLPEDDT615 SMAILSMLQD625 MNFINNYKID 635 CPTLARFCLM645 VKKGYRDPPY655 HNWMHAFSVS665 HFCYLLYKNL675 ELTNYLEDIE 685 IFALFISCMC695 HDLDHRGTNN705 SFQVASKSVL715 AALYSSEGSV725 MERHHFAQAI 735 AILNTHGCNI745 FDHFSRKDYQ755 RMLDLMRDII765 LATDLAHHLR775 IFKDLQKMAE 785 VGYDRNNKQH795 HRLLLCLLMT805 SCDLSDQTKG815 WKTTRKIAEL825 IYKEFFSQGD 835 LEKAMGNRPM845 EMMDREKAYI855 PELQISFMEH865 IAMPIYKLLQ875 DLFPKAAELY 885 ERVASNREHW895 TKVSHKFTIR905 GLPSNNSLDF915 LD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EOG or .EOG2 or .EOG3 or :3EOG;style chemicals stick;color identity;select .A:655 or .A:656 or .A:768 or .A:770 or .A:808 or .A:809 or .A:812 or .A:822 or .A:826 or .A:827 or .A:830 or .A:845 or .A:847 or .A:859 or .A:862; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-(2-chloro-5-methoxyphenyl)-4-methyl-N-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of human phosphodiesterase 2A with 1-(2-chloro-5-methoxy-phenyl)-N-isobutyl-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide | PDB:6C7I | ||||
| Method | X-ray diffraction | Resolution | 1.71 Å | Mutation | No | [14] |
| PDB Sequence |
SAMDDEYTKL
585 LHDGIQPVAA595 IDSNFASFTY605 TPRSLPEDDT615 SMAILSMLQD625 MNFINNYKID 635 CPTLARFCLM645 VKKGYRDPPY655 HNWMHAFSVS665 HFCYLLYKNL675 ELTNYLEDIE 685 IFALFISCMC695 HDLDHRGTNN705 SFQVASKSVL715 AALYSSEGSV725 MERHHFAQAI 735 AILNTHGCNI745 FDHFSRKDYQ755 RMLDLMRDII765 LATDLAHHLR775 IFKDLQKMAE 785 VGYDRNNKQH795 HRLLLCLLMT805 SCDLSDQTKG815 WKTTRKIAEL825 IYKEFFSQGD 835 LEKAMGNRPM845 EMMDREKAYI855 PELQISFMEH865 IAMPIYKLLQ875 DLFPKAAELY 885 ERVASNREHW895 TKVSHKFTIR905 GLPSNNSLDF915 LD
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EP7 or .EP72 or .EP73 or :3EP7;style chemicals stick;color identity;select .A:655 or .A:656 or .A:768 or .A:770 or .A:808 or .A:809 or .A:812 or .A:822 or .A:826 or .A:827 or .A:830 or .A:845 or .A:847 or .A:859 or .A:862 or .A:866; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[2-chloro-5-(2-methylpropoxy)phenyl]-N,4-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of human phosphodiesterase 2A with 1-(2-chloro-5-isobutoxy-phenyl)-N,4-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide | PDB:6C7F | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [14] |
| 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 SNNSLDFLD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EOS or .EOS2 or .EOS3 or :3EOS;style chemicals stick;color identity;select .A:655 or .A:656 or .A:768 or .A:769 or .A:770 or .A:805 or .A:808 or .A:809 or .A:812 or .A:822 or .A:826 or .A:827 or .A:830 or .A:845 or .A:847 or .A:859 or .A:862 or .A:866 or .A:870; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[2-chloro-5-[(2-methylpropan-2-yl)oxy]phenyl]-4-methyl-N-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of human phosphodiesterase 2A with 1-(5-tert-butoxy-2-chloro-phenyl)-N-isobutyl-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide | PDB:6C7J | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [14] |
| PDB Sequence |
SAMDDEYTKL
585 LHDGIQPVAA595 IDSNFASFTY605 TPRSLPEDDT615 SMAILSMLQD625 MNFINNYKID 635 CPTLARFCLM645 VKKGYRDPPY655 HNWMHAFSVS665 HFCYLLYKNL675 ELTNYLEDIE 685 IFALFISCMC695 HDLDHRGTNN705 SFQVASKSVL715 AALYSSEGSV725 MERHHFAQAI 735 AILNTHGCNI745 FDHFSRKDYQ755 RMLDLMRDII765 LATDLAHHLR775 IFKDLQKMAE 785 VGYDRNNKQH795 HRLLLCLLMT805 SCDLSDQTKG815 WKTTRKIAEL825 IYKEFFSQGD 835 LEKAMGNRPM845 EMMDREKAYI855 PELQISFMEH865 IAMPIYKLLQ875 DLFPKAAELY 885 ERVASNREHW895 TKVSHKFTIR905 GLPSNNSLDF915 LD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EPV or .EPV2 or .EPV3 or :3EPV;style chemicals stick;color identity;select .A:655 or .A:656 or .A:767 or .A:768 or .A:769 or .A:770 or .A:773 or .A:805 or .A:808 or .A:809 or .A:812 or .A:822 or .A:826 or .A:827 or .A:830 or .A:845 or .A:847 or .A:859 or .A:862 or .A:866 or .A:870; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR655
4.006
HIS656
3.437
ALA767
4.095
THR768
3.235
ASP769
3.759
LEU770
3.482
HIS773
4.251
THR805
4.098
ASP808
3.642
LEU809
3.460
GLN812
3.626
|
|||||
| Ligand Name: 5-[bis(fluoranyl)methyl]-7-[(3~{S})-1-[(2-chloranyl-6-methyl-pyridin-4-yl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine | Ligand Info | |||||
| Structure Description | [1,2,4]Triazolo[1,5-a]pyrimidine Phosphodiesterase 2 Inhibitors | PDB:6ZQZ | ||||
| Method | X-ray diffraction | Resolution | 1.88 Å | Mutation | No | [8] |
| 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 SNNSLDFLD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QOQ or .QOQ2 or .QOQ3 or :3QOQ;style chemicals stick;color identity;select .A:655 or .A:656 or .A:770 or .A:808 or .A:809 or .A:810 or .A:811 or .A:812 or .A:822 or .A:826 or .A:827 or .A:830 or .A:847 or .A:858 or .A:859 or .A:862 or .A:866; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-N-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl][1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of human phosphodiesterase 2A with N-(1-adamantyl)-1-(2-chloro-5-isobutoxy-phenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide | PDB:6C7G | ||||
| Method | X-ray diffraction | Resolution | 1.68 Å | Mutation | No | [14] |
| PDB Sequence |
SAMDDEYTKL
585 LHDGIQPVAA595 IDSNFASFTY605 TPRSLPEDDT615 SMAILSMLQD625 MNFINNYKID 635 CPTLARFCLM645 VKKGYRDPPY655 HNWMHAFSVS665 HFCYLLYKNL675 ELTNYLEDIE 685 IFALFISCMC695 HDLDHRGTNN705 SFQVASKSVL715 AALYSSEGSV725 MERHHFAQAI 735 AILNTHGCNI745 FDHFSRKDYQ755 RMLDLMRDII765 LATDLAHHLR775 IFKDLQKMAE 785 VGYDRNNKQH795 HRLLLCLLMT805 SCDLSDQTKG815 WKTTRKIAEL825 IYKEFFSQGD 835 LEKAMGNRPM845 EMMDREKAYI855 PELQISFMEH865 IAMPIYKLLQ875 DLFPKAAELY 885 ERVASNREHW895 TKVSHKFTIR905 GLPSNNSLDF915 L
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EOY or .EOY2 or .EOY3 or :3EOY;style chemicals stick;color identity;select .A:655 or .A:656 or .A:704 or .A:767 or .A:768 or .A:769 or .A:770 or .A:773 or .A:805 or .A:808 or .A:809 or .A:812 or .A:822 or .A:826 or .A:827 or .A:830 or .A:845 or .A:847 or .A:859 or .A:862 or .A:866 or .A:870; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR655
3.945
HIS656
3.840
ASN704
4.998
ALA767
4.813
THR768
3.050
ASP769
4.433
LEU770
3.033
HIS773
4.350
THR805
3.976
ASP808
3.063
LEU809
3.653
|
|||||
| Ligand Name: 1-(2-chlorophenyl)-4-methyl-N-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl][1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of human phosphodiesterase 2A with N-(1-adamantyl)-1-(2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide | PDB:6C7D | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [14] |
| PDB Sequence |
SAMDDEYTKL
585 LHDGIQPVAA595 IDSNFASFTY605 TPRSLPEDDT615 SMAILSMLQD625 MNFINNYKID 635 CPTLARFCLM645 VKKGYRDPPY655 HNWMHAFSVS665 HFCYLLYKNL675 ELTNYLEDIE 685 IFALFISCMC695 HDLDHRGTNN705 SFQVASKSVL715 AALYSSEGSV725 MERHHFAQAI 735 AILNTHGCNI745 FDHFSRKDYQ755 RMLDLMRDII765 LATDLAHHLR775 IFKDLQKMAE 785 VGYDRNNKQH795 HRLLLCLLMT805 SCDLSDQTKG815 WKTTRKIAEL825 IYKEFFSQGD 835 LEKAMGNRPM845 EMMDREKAYI855 PELQISFMEH865 IAMPIYKLLQ875 DLFPKAAELY 885 ERVASNREHW895 TKVSHKFTIR905 GLPSNNSLDF915 LD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EOJ or .EOJ2 or .EOJ3 or :3EOJ;style chemicals stick;color identity;select .A:655 or .A:656 or .A:768 or .A:770 or .A:771 or .A:774 or .A:808 or .A:809 or .A:812 or .A:822 or .A:826 or .A:827 or .A:830 or .A:845 or .A:847 or .A:859 or .A:862 or .A:866; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Chapter 4: Selective Inhibitors of Pde2, Pde9, and Pde10: Modulators of Activity of the Central Nervous System | ||||
| REF 2 | Mechanism for the allosteric regulation of phosphodiesterase 2A deduced from the X-ray structure of a near full-length construct. Proc Natl Acad Sci U S A. 2009 Oct 27;106(43):18225-30. | ||||
| REF 3 | 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 4 | Structure-Guided Design and Procognitive Assessment of a Potent and Selective Phosphodiesterase 2A Inhibitor. ACS Med Chem Lett. 2018 Jul 26;9(8):815-820. | ||||
| REF 5 | The identification of a novel lead class for phosphodiesterase 2 inhibition by fragment-based drug design. Bioorg Med Chem Lett. 2017 Dec 1;27(23):5167-5171. | ||||
| REF 6 | Hydrolase complex | ||||
| REF 7 | Structure-Based Design of a Potent, Selective, and Brain Penetrating PDE2 Inhibitor with Demonstrated Target Engagement. ACS Med Chem Lett. 2014 Jul 22;5(9):1049-53. | ||||
| REF 8 | [1,2,4]Triazolo[1,5-a]pyrimidine Phosphodiesterase 2A Inhibitors: Structure and Free-Energy Perturbation-Guided Exploration. J Med Chem. 2020 Nov 12;63(21):12887-12910. | ||||
| REF 9 | Discovery of potent, selective, bioavailable phosphodiesterase 2 (PDE2) inhibitors active in an osteoarthritis pain model, part I: transformation of selective pyrazolodiazepinone phosphodiesterase 4 (PDE4) inhibitors into selective PDE2 inhibitors. Bioorg Med Chem Lett. 2013 Jun 1;23(11):3438-42. | ||||
| REF 10 | Discovery of a Novel Series of Pyrazolo[1,5-a]pyrimidine-Based Phosphodiesterase 2A Inhibitors Structurally Different from N-((1S)-1-(3-Fluoro-4-(trifluoromethoxy)phenyl)-2-methoxyethyl)-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915), for the Treatment of Cognitive Disorders. Chem Pharm Bull (Tokyo). 2017;65(11):1058-1077. | ||||
| REF 11 | Discovery of an Orally Bioavailable, Brain-Penetrating, in Vivo Active Phosphodiesterase 2A Inhibitor Lead Series for the Treatment of Cognitive Disorders. J Med Chem. 2017 Sep 28;60(18):7658-7676. | ||||
| REF 12 | Discovery of Clinical Candidate N-((1S)-1-(3-Fluoro-4-(trifluoromethoxy)phenyl)-2-methoxyethyl)-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915): A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor for the Treatment of Cognitive Disorders. J Med Chem. 2017 Sep 28;60(18):7677-7702. | ||||
| REF 13 | Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders. J Med Chem. 2017 Mar 9;60(5):2037-2051. | ||||
| REF 14 | Mathematical and Structural Characterization of Strong Nonadditive Structure-Activity Relationship Caused by Protein Conformational Changes. J Med Chem. 2018 Sep 13;61(17):7754-7766. | ||||
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