Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T77613 | Target Info | |||
| Target Name | Phosphodiesterase 1B (PDE1B) | ||||
| Synonyms | PDES1B; PDE1B1; CamPDE 1B; Cam-PDE 1B; Calcium/calmodulindependent 3',5'cyclicnucleotide phosphodiesterase 1B; Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B; 63 kDa CamPDE; 63 kDa Cam-PDE | ||||
| Target Type | Patented-recorded Target | ||||
| Gene Name | PDE1B | ||||
| Biochemical Class | Phosphoric diester hydrolase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: ITI-214 | Ligand Info | |||||
| Structure Description | Crystal structure of human PDE1B with inhibitor 3 | PDB:5B25 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [1] |
| PDB Sequence |
TYSTAVLNCL
158 KNLDLWCFDV168 FSLNQAADDH178 ALRTIVFELL188 TRHNLISRFK198 IPTVFLMSFL 208 DALETGYGKY218 KNPYHNQIHA228 ADVTQTVHCF238 LLRTGMVHCL248 SEIELLAIIF 258 AAAIHDYEHT268 GTTNSFHIQT278 KSECAIVYND288 RSVLENHHIS298 SVFRLMQDDE 308 MNIFINLTKD318 EFVELRALVI328 EMVLATDMSC338 HFQQVKTMKT348 ALQQLERIDK 358 PKALSLLLHA368 ADISHPTKQW378 LVHSRWTKAL388 MEEFFRQGDK398 EAELGLPFSP 408 LCDRTSTLVA418 QSQIGFIDFI428 VEPTFSVLTD438 VAEKSVQPLA448 GDPNPDVVSF 481 RSTWVKRIQE491 NKQKWKERAA501 SGITN
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TYR222
3.719
HIS223
3.916
MET336
3.905
PHE340
3.922
ASP370
4.232
ILE371
3.547
HIS373
3.293
PRO374
4.624
THR385
4.411
LEU388
3.345
MET389
4.224
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| Ligand Name: 7,8-Dimethoxy-N-[(2s)-1-(3-Methyl-1h-Pyrazol-5-Yl)propan-2-Yl]quinazolin-4-Amine | Ligand Info | |||||
| Structure Description | Crystal structure of human PDE1B bound to inhibitor 19A (7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine) | PDB:4NPW | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [2] |
| PDB Sequence |
YSTAVLNCLK
159 NLDLWCFDVF169 SLNQAADDHA179 LRTIVFELLT189 RHNLISRFKI199 PTVFLMSFLD 209 ALETGYGKYK219 NPYHNQIHAA229 DVTQTVHCFL239 LRTGMVHCLS249 EIELLAIIFA 259 AAIHDYEHTG269 TTNSFHIQTK279 SECAIVYNDR289 SVLENHHISS299 VFRLMQDDEM 309 NIFINLTKDE319 FVELRALVIE329 MVLATDMSCH339 FQQVKTMKTA349 LQQLERIDKP 359 KALSLLLHAA369 DISHPTKQWL379 VHSRWTKALM389 EEFFRQGDKE399 AELGLPFSPL 409 CDRTSTLVAQ419 SQIGFIDFIV429 EPTFSVLTDV439 AEKSVQVVSF481 RSTWVKRIQE 491 NKQKWKERAA501 S
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 6,7,8-Trimethoxy-N-(Pentan-3-Yl)quinazolin-4-Amine | Ligand Info | |||||
| Structure Description | Crystal structure of human PDE1B bound to inhibitor 7A (6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine) | PDB:4NPV | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [2] |
| PDB Sequence |
STAVLNCLKN
160 LDLWCFDVFS170 LNQAADDHAL180 RTIVFELLTR190 HNLISRFKIP200 TVFLMSFLDA 210 LETGYGKYKN220 PYHNQIHAAD230 VTQTVHCFLL240 RTGMVHCLSE250 IELLAIIFAA 260 AIHDYEHTGT270 TNSFHIQTKS280 ECAIVYNDRS290 VLENHHISSV300 FRLMQDDEMN 310 IFINLTKDEF320 VELRALVIEM330 VLATDMSCHF340 QQVKTMKTAL350 QQLERIDKPK 360 ALSLLLHAAD370 ISHPTKQWLV380 HSRWTKALME390 EFFRQGDKEA400 ELGLPFSPLC 410 DRTSTLVAQS420 QIGFIDFIVE430 PTFSVLTDVA440 EKSVQPPDVV479 SFRSTWVKRI 489 QENKQKWKER499 AAS
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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 .0NK or .0NK2 or .0NK3 or :30NK;style chemicals stick;color identity;select .A:222 or .A:223 or .A:334 or .A:336 or .A:370 or .A:371 or .A:373 or .A:385 or .A:388 or .A:389 or .A:392 or .A:409 or .A:420 or .A:421 or .A:424; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-[(4-Methoxyphenyl)methyl]-9-[(Oxan-4-Yl)methyl]-8,9,10,11-Tetrahydropyrido[4',3':4,5]thieno[3,2-E][1,2,4]triazolo[1,5-C]pyrimidin-5(6h)-One | Ligand Info | |||||
| Structure Description | Crystal structure of human PDE1B catalytic domain in complex with inhibitor 16j (6-(4-Methoxybenzyl)-9-((tetrahydro-2H-pyran-4-yl)methyl)-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one) | PDB:5UOY | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [3] |
| PDB Sequence |
YSTAVLNCLK
159 NLDLWCFDVF169 SLNQAADDHA179 LRTIVFELLT189 RHNLISRFKI199 PTVFLMSFLD 209 ALETGYGKYK219 NPYHNQIHAA229 DVTQTVHCFL239 LRTGMVHCLS249 EIELLAIIFA 259 AAIHDYEHTG269 TTNSFHIQTK279 SECAIVYNDR289 SVLENHHISS299 VFRLMQDDEM 309 NIFINLTKDE319 FVELRALVIE329 MVLATDMSCH339 FQQVKTMKTA349 LQQLERIDKP 359 KALSLLLHAA369 DISHPTKQWL379 VHSRWTKALM389 EEFFRQGDKE399 AELGLPFSPL 409 CDRTSTLVAQ419 SQIGFIDFIV429 EPTFSVLTDV439 AEKSVPDVVS480 FRSTWVKRIQ 490 ENKQKWKERA500 A
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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 .8HM or .8HM2 or .8HM3 or :38HM;style chemicals stick;color identity;select .A:150 or .A:181 or .A:182 or .A:185 or .A:201 or .A:202 or .A:205 or .A:208 or .A:209 or .A:222 or .A:271 or .A:336 or .A:370 or .A:371 or .A:373 or .A:374 or .A:385 or .A:388 or .A:389 or .A:392 or .A:393 or .A:407 or .A:408 or .A:409 or .A:410 or .A:415 or .A:417 or .A:420 or .A:421 or .A:424; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR150
3.267
ARG181
3.401
THR182
3.380
PHE185
3.328
THR201
3.324
VAL202
4.785
MET205
3.295
LEU208
4.191
ASP209
4.065
TYR222
3.607
THR271
3.997
MET336
3.814
ASP370
4.592
ILE371
3.932
HIS373
3.006
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| Ligand Name: 6-(4-chlorobenzyl)-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one | Ligand Info | |||||
| Structure Description | Crystal structure of human PDE1B catalytic domain in complex with inhibitor 3 (6-(4-chlorobenzyl)-8,9,10,11-tetrahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one) | PDB:5UP0 | ||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | No | [3] |
| PDB Sequence |
YSTAVLNCLK
159 NLDLWCFDVF169 SLNQAADDHA179 LRTIVFELLT189 RHNLISRFKI199 PTVFLMSFLD 209 ALETGYGKYK219 NPYHNQIHAA229 DVTQTVHCFL239 LRTGMVHCLS249 EIELLAIIFA 259 AAIHDYEHTG269 TTNSFHIQTK279 SECAIVYNDR289 SVLENHHISS299 VFRLMQDDEM 309 NIFINLTKDE319 FVELRALVIE329 MVLATDMSCH339 FQQVKTMKTA349 LQQLERIDKP 359 KALSLLLHAA369 DISHPTKQWL379 VHSRWTKALM389 EEFFRQGDKE399 AELGLPFSPL 409 CDRTSTLVAQ419 SQIGFIDFIV429 EPTFSVLTDV439 AEKSVPDVVS480 FRSTWVKRIQ 490 ENKQKWKERA500 A
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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 .8HP or .8HP2 or .8HP3 or :38HP;style chemicals stick;color identity;select .A:222 or .A:336 or .A:370 or .A:371 or .A:373 or .A:374 or .A:385 or .A:388 or .A:389 or .A:392 or .A:393 or .A:409 or .A:415 or .A:417 or .A:420 or .A:421 or .A:424; 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 | Discovery of Potent and Selective Inhibitors of Phosphodiesterase 1 for the Treatment of Cognitive Impairment Associated with Neurodegenerative and Neuropsychiatric Diseases. J Med Chem. 2016 Feb 11;59(3):1149-64. | ||||
| REF 2 | Small-molecule phosphodiesterase probes: discovery of potent and selective CNS-penetrable quinazoline inhibitors of PDE1. doi:10.1039/C4MD00113C. | ||||
| REF 3 | Discovery of Selective Phosphodiesterase 1 Inhibitors with Memory Enhancing Properties. J Med Chem. 2017 Apr 27;60(8):3472-3483. | ||||
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