Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T10265 | Target Info | |||
| Target Name | Phosphodiesterase 4B (PDE4B) | ||||
| Synonyms | cAMP-specific 3',5'-cyclic phosphodiesterase 4B; Type 4B cAMP phosphodiesterase; Type 4 cyclic adenosine monophosphate phosphodiesterase (type 4 PDE); PDE32; DPDE4 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | PDE4B | ||||
| Biochemical Class | Phosphoric diester hydrolase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Rhucin | Ligand Info | |||||
| Structure Description | Catalytic Domain Of Human Phosphodiesterase 4B In Complex With Sildenafil | PDB:1XOS | ||||
| Method | X-ray diffraction | Resolution | 2.28 Å | Mutation | Yes | [1] |
| PDB Sequence |
NEDHLAKELE
171 DLNKWGLNIF181 NVAGYSHNRP191 LTIMYAIFQE202 RDLLKTFRIS212 SDTFITYMMT 222 LEDHYHSDVA232 YHNSLHAADV242 AQSTHVLLST252 PALDAVFTDL262 EILAAIFAAA 272 IHDVDHPGVS282 NQFLINTNSE292 LALMYNDESV302 LENHHLAVGF312 KLLQEEHDIF 323 MNLTKKQRQT333 LRKMVIDMVL343 ATDMSKHMSL353 LADLKTMVET363 KKVTGVLLLD 375 NYTDRIQVLR385 NMVHCADLSN395 PTKSLELYRQ405 WTDRIMEEFF415 QQGDKERERG 425 MEISPMDKHT436 ASVEKSQVGF446 IDYIVHPLWE456 TWADLVQPDA466 QDILDTLEDN 476 RNWYQSMIP
|
|||||
|
|
TYR233
3.091
HIS234
3.534
THR345
4.706
MET347
3.224
ASP392
3.497
LEU393
3.983
ASN395
3.359
PRO396
4.716
TYR403
4.420
TRP406
4.650
|
|||||
| Ligand Name: Roflumilast | Ligand Info | |||||
| Structure Description | Catalytic Domain Of Human Phosphodiesterase 4B In Complex With Roflumilast | PDB:1XMU | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [1] |
| PDB Sequence |
> Chain A
RFGVNTENED 164 HLAKELEDLN174 KWGLNIFNVA184 GYSHNRPLTI195 MYAIFQERDL205 LKTFRISSDT 215 FITYMMTLED225 HYHSDVAYHN235 SLHAADVAQS245 THVLLSTPAL255 DAVFTDLEIL 265 AAIFAAAIHD275 VDHPGVSNQF285 LINTNSELAL295 MYNDESVLEN305 HHLAVGFKLL 315 QEEHCDIFMN325 LTKKQRQTLR335 KMVIDMVLAT345 DMSKHMSLLA355 DLKTMVETKK 365 VTSSGVLLLD375 NYTDRIQVLR385 NMVHCADLSN395 PTKSLELYRQ405 WTDRIMEEFF 415 QQGDKERERG425 MEISPMDKHT436 ASVEKSQVGF446 IDYIVHPLWE456 TWADLVQPDA 466 QDILDTLEDN476 RNWYQSMIP> Chain B EDHLAKELED 172 LNKWGLNIFN182 VAGYSHNRPL192 TIMYAIFQER203 DLLKTFRISS213 DTFITYMMTL 223 EDHYHSDVAY233 HNSLHAADVA243 QSTHVLLSTP253 ALDAVFTDLE263 ILAAIFAAAI 273 HDVDHPGVSN283 QFLINTNSEL293 ALMYNDESVL303 ENHHLAVGFK313 LLQEEHDIFM 324 NLTKKQRQTL334 RKMVIDMVLA344 TDMSKHMSLL354 ADLKTMVETK364 KVTSSGVLLL 374 DNYTDRIQVL384 RNMVHCADLS394 NPTKSLELYR404 QWTDRIMEEF414 FQQGDKERER 424 GMEISPMCDK434 HTASVEKSQV444 GFIDYIVHPL454 WETWADLVQP464 DAQDILDTLE 474 DNRNWYQSMI484 P
|
|||||
|
|
TYR233[A]
3.946
HIS234[A]
3.700
GLU304[A]
4.870
THR345[A]
3.385
MET347[A]
3.423
ASP392[A]
3.460
LEU393[A]
3.550
ASN395[A]
3.126
PRO396[A]
3.686
TYR403[A]
3.318
TRP406[A]
3.143
THR407[A]
3.161
ILE410[A]
3.605
MET411[A]
3.320
PHE414[A]
3.984
MET431[A]
3.787
SER442[A]
3.754
GLN443[A]
2.978
PHE446[A]
3.384
TYR233[B]
3.875
HIS234[B]
3.694
GLU304[B]
4.889
THR345[B]
3.332
MET347[B]
3.478
ASP392[B]
3.463
LEU393[B]
3.479
ASN395[B]
3.371
PRO396[B]
3.850
TYR403[B]
3.225
TRP406[B]
3.202
THR407[B]
3.268
ILE410[B]
3.556
MET411[B]
3.407
PHE414[B]
3.951
MET431[B]
3.665
SER442[B]
3.673
GLN443[B]
3.162
PHE446[B]
3.425
|
|||||
| Ligand Name: Vardenafil | Ligand Info | |||||
| Structure Description | Catalytic Domain Of Human Phosphodiesterase 4B In Complex With Vardenafil | PDB:1XOT | ||||
| Method | X-ray diffraction | Resolution | 2.34 Å | Mutation | Yes | [1] |
| PDB Sequence |
EDHLAKELED
172 LNKWGLNIFN182 VAGYSHNRPL192 TIMYAIFQER203 DLLKTFRISS213 DTFITYMMTL 223 EDHYHSDVAY233 HNSLHAADVA243 QSTHVLLSTP253 ALDAVFTDLE263 ILAAIFAAAI 273 HDVDHPGVSN283 QFLINTNSEL293 ALMYNDESVL303 ENHHLAVGFK313 LLQEEHCDIF 323 MNLTKKQRQT333 LRKMVIDMVL343 ATDMSKHMSL353 LADLKTMVET363 KKVTSSGVLL 373 LDNYTDRIQV383 LRNMVHCADL393 SNPTKSLELY403 RQWTDRIMEE413 FFQQGDKERE 423 RGMEISPMCD433 KHTASVEKSQ443 VGFIDYIVHP453 LWETWADLVQ463 PDAQDILDTL 473 EDNRNWYQSM483 IP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VDN or .VDN2 or .VDN3 or :3VDN;style chemicals stick;color identity;select .B:233 or .B:234 or .B:238 or .B:347 or .B:392 or .B:393 or .B:395 or .B:396 or .B:403 or .B:406 or .B:410 or .B:411 or .B:414 or .B:429 or .B:430 or .B:431 or .B:432 or .B:442 or .B:443 or .B:446 or .B:450; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR233
3.418
HIS234
3.138
HIS238
4.851
MET347
3.357
ASP392
4.136
LEU393
3.974
ASN395
3.380
PRO396
4.793
TYR403
4.614
TRP406
4.925
ILE410
3.682
|
|||||
| Ligand Name: Adenosine monophosphate | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURES OF THE CATALYTIC DOMAIN OF PHOSPHODIESTERASE 4B2B COMPLEXED WITH AMP | PDB:1ROR | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [2] |
| PDB Sequence |
SISRFGVNTE
161 NEDHLAKELE171 DLNKWGLNIF181 NVAGYSHNRP191 LTCIMYAIFQ201 ERDLLKTFRI 211 SSDTFITYMM221 TLEDHYHSDV231 AYHNSLHAAD241 VAQSTHVLLS251 TPALDAVFTD 261 LEILAAIFAA271 AIHDVDHPGV281 SNQFLINTNS291 ELALMYNDES301 VLENHHLAVG 311 FKLLQEEHCD321 IFMNLTKKQR331 QTLRKMVIDM341 VLATDMSKHM351 SLLADLKTMV 361 ETKKVTSSGV371 LLLDNYTDRI381 QVLRNMVHCA391 DLSNPTKSLE401 LYRQWTDRIM 411 EEFFQQGDKE421 RERGMEISPM431 CDKHTASVEK441 SQVGFIDYIV451 HPLWETWADL 461 VQPDAQDILD471 TLEDNRNWYQ481 SMIPQAPA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AMP or .AMP2 or .AMP3 or :3AMP;style chemicals stick;color identity;select .A:233 or .A:234 or .A:238 or .A:274 or .A:275 or .A:278 or .A:345 or .A:347 or .A:392 or .A:393 or .A:395 or .A:396 or .A:403 or .A:407 or .A:410 or .A:414 or .A:443 or .A:446; 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: Piclamilast | Ligand Info | |||||
| Structure Description | Catalytic Domain Of Human Phosphodiesterase 4B In Complex With Piclamilast | PDB:1XM4 | ||||
| Method | X-ray diffraction | Resolution | 2.31 Å | Mutation | Yes | [1] |
| PDB Sequence |
> Chain A
EDHLAKELED 172 LNKWGLNIFN182 VAGYSHNRPL192 TIMYAIFQER203 DLLKTFRISS213 DTFITYMMTL 223 EDHYHSDVAY233 HNSLHAADVA243 QSTHVLLSTP253 ALDAVFTDLE263 ILAAIFAAAI 273 HDVDHPGVSN283 QFLINTNSEL293 ALMYNDESVL303 ENHHLAVGFK313 LLQEEHCDIF 323 MNLTKKQRQT333 LRKMVIDMVL343 ATDMSKHMSL353 LADLKTMVET363 KKVTSSGVLL 373 LDNYTDRIQV383 LRNMVHCADL393 SNPTKSLELY403 RQWTDRIMEE413 FFQQGDKERE 423 RGMEISPMDK434 HTASVEKSQV444 GFIDYIVHPL454 WETWADLVQP464 DAQDILDTLE 474 DNRNWYQSMI484 P> Chain B EDHLAKELED 172 LNKWGLNIFN182 VAGYSHNRPL192 TIMYAIFQER203 DLLKTFRISS213 DTFITYMMTL 223 EDHYHSDVAY233 HNSLHAADVA243 QSTHVLLSTP253 ALDAVFTDLE263 ILAAIFAAAI 273 HDVDHPGVSN283 QFLINTNSEL293 ALMYNDESVL303 ENHHLAVGFK313 LLQEEHDIFM 324 NLTKKQRQTL334 RKMVIDMVLA344 TDMSKHMSLL354 ADLKTMVETK364 KVTSSGVLLL 374 DNYTDRIQVL384 RNMVHCADLS394 NPTKSLELYR404 QWTDRIMEEF414 FQQGDKERER 424 GMEISPMCDK434 HTASVEKSQV444 GFIDYIVHPL454 WETWADLVQP464 DAQDILDTLE 474 DNRNWYQSMI484 P
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PIL or .PIL2 or .PIL3 or :3PIL;style chemicals stick;color identity;select .A:233 or .A:234 or .A:304 or .A:345 or .A:347 or .A:392 or .A:393 or .A:395 or .A:403 or .A:406 or .A:407 or .A:410 or .A:411 or .A:414 or .A:431 or .A:442 or .A:443 or .A:446 or .B:233 or .B:234 or .B:304 or .B:345 or .B:347 or .B:392 or .B:393 or .B:395 or .B:403 or .B:406 or .B:407 or .B:410 or .B:411 or .B:414 or .B:431 or .B:442 or .B:443 or .B:446; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR233[A]
3.612
HIS234[A]
3.624
GLU304[A]
4.782
THR345[A]
3.365
MET347[A]
3.438
ASP392[A]
3.438
LEU393[A]
3.563
ASN395[A]
3.554
TYR403[A]
3.990
TRP406[A]
4.026
THR407[A]
3.594
ILE410[A]
3.319
MET411[A]
3.804
PHE414[A]
3.271
MET431[A]
3.960
SER442[A]
3.550
GLN443[A]
3.045
PHE446[A]
3.532
TYR233[B]
3.511
HIS234[B]
3.650
GLU304[B]
4.850
THR345[B]
3.357
MET347[B]
3.402
ASP392[B]
3.394
LEU393[B]
3.221
ASN395[B]
3.351
TYR403[B]
3.999
TRP406[B]
4.105
THR407[B]
3.612
ILE410[B]
3.444
MET411[B]
3.836
PHE414[B]
3.861
MET431[B]
3.222
SER442[B]
4.164
GLN443[B]
3.183
PHE446[B]
3.363
|
|||||
| Ligand Name: AN-2898 | Ligand Info | |||||
| Structure Description | PDE4B In complex with ligand an2898 | PDB:3O0J | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [3] |
| PDB Sequence |
NEDHLAKELE
171 DLNKWGLNIF181 NVAGYSHNRP191 LTCIMYAIFQ201 ERDLLKTFRI211 SSDTFITYMM 221 TLEDHYHSDV231 AYHNSLHAAD241 VAQSTHVLLS251 TPALDAVFTD261 LEILAAIFAA 271 AIHDVDHPGV281 SNQFLINTNS291 ELALMYNDES301 VLENHHLAVG311 FKLLQEEHCD 321 IFMNLTKKQR331 QTLRKMVIDM341 VLATDMSKHM351 SLLADLKTMV361 ETKKVTSSGV 371 LLLDNYTDRI381 QVLRNMVHCA391 DLSNPTKSLE401 LYRQWTDRIM411 EEFFQQGDKE 421 RERGMEISPM431 CDKHTASVEK441 SQVGFIDYIV451 HPLWETWADL461 VQPDAQDILD 471 TLEDNRNWYQ481 SMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3OJ or .3OJ2 or .3OJ3 or :33OJ;style chemicals stick;color identity;select .A:233 or .A:234 or .A:238 or .A:274 or .A:275 or .A:278 or .A:345 or .A:347 or .A:392 or .A:393 or .A:410 or .A:414 or .A:431 or .A:442 or .A:443 or .A:446; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 8-(3-Nitro-phenyl)-6-pyridin-4-ylmethyl-quinoline | Ligand Info | |||||
| Structure Description | Crystal structure of human phosphodiesterase 4b with regulatory domain and d155988 | PDB:3G45 | ||||
| Method | X-ray diffraction | Resolution | 2.63 Å | Mutation | No | [4] |
| PDB Sequence |
SNKFKRMLNR
256 ELTHLSEMSR266 SGNQVSEYIS276 NTFLDTSISR327 FGVNTENEDH337 LAKELEDLNK 347 WGLNIFNVAG357 YSHNRPLTCI367 MYAIFQERDL377 LKTFRISSDT387 FITYMMTLED 397 HYHSDVAYHN407 SLHAADVAQS417 THVLLSTPAL427 DAVFTDLEIL437 AAIFAAAIHD 447 VDHPGVSNQF457 LINTNSELAL467 MYNDESVLEN477 HHLAVGFKLL487 QEEHCDIFMN 497 LTKKQRQTLR507 KMVIDMVLAT517 DMSKHMSLLA527 DLKTMVETKK537 VTSSGVLLLD 547 NYTDRIQVLR557 NMVHCADLSN567 PTKSLELYRQ577 WTDRIMEEFF587 QQGDKERERG 597 MEISPMCDKH607 TASVEKSQVG617 FIDYIVHPLW627 ETWADLVQPD637 AQDILDTLED 647 NRNWYQSMIP657 Q
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .988 or .9882 or .9883 or :3988;style chemicals stick;color identity;select .A:271 or .A:274 or .A:275 or .A:278 or .A:279 or .A:405 or .A:406 or .A:519 or .A:565 or .A:567 or .A:568 or .A:575 or .A:578 or .A:579 or .A:582 or .A:583 or .A:586 or .A:603 or .A:614 or .A:615 or .A:618 or .A:622; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL271
3.693
TYR274
3.110
ILE275
4.512
THR278
3.770
PHE279
4.056
TYR405
4.143
HIS406
3.482
MET519
3.804
LEU565
3.794
ASN567
3.421
PRO568
4.778
|
|||||
| Ligand Name: Daxalipram | Ligand Info | |||||
| Structure Description | Catalytic Domain Of Human Phosphodiesterase 4B In Complex With (R)-Mesopram | PDB:1XM6 | ||||
| Method | X-ray diffraction | Resolution | 1.92 Å | Mutation | No | [1] |
| PDB Sequence |
EDHLAKELED
172 LNKWGLNIFN182 VAGYSHNRPL192 TIMYAIFQER203 DLLKTFRISS213 DTFITYMMTL 223 EDHYHSDVAY233 HNSLHAADVA243 QSTHVLLSTP253 ALDAVFTDLE263 ILAAIFAAAI 273 HDVDHPGVSN283 QFLINTNSEL293 ALMYNDESVL303 ENHHLAVGFK313 LLQEEHDIFM 324 NLTKKQRQTL334 RKMVIDMVLA344 TDMSKHMSLL354 ADLKTMVETK364 KVTSSGVLLL 374 DNYTDRIQVL384 RNMVHCADLS394 NPTKSLELYR404 QWTDRIMEEF414 FQQGDKERER 424 GMEISPMDKH435 TASVEKSQVG445 FIDYIVHPLW455 ETWADLVQPD465 AQDILDTLED 475 NRNWYQSMIP485 CQGLMEKFQF508 ELTLD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5RM or .5RM2 or .5RM3 or :35RM;style chemicals stick;color identity;select .A:233 or .A:234 or .A:347 or .A:392 or .A:393 or .A:395 or .A:403 or .A:406 or .A:407 or .A:410 or .A:411 or .A:414 or .A:431 or .A:442 or .A:443 or .A:446 or .A:506 or .A:510; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: S,S-(2-Hydroxyethyl)Thiocysteine | Ligand Info | |||||
| Structure Description | Catalytic Domain Of Human Phosphodiesterase 4B In Complex With (R)-Mesopram | PDB:1XM6 | ||||
| Method | X-ray diffraction | Resolution | 1.92 Å | Mutation | No | [1] |
| PDB Sequence |
EDHLAKELED
172 LNKWGLNIFN182 VAGYSHNRPL192 TIMYAIFQER203 DLLKTFRISS213 DTFITYMMTL 223 EDHYHSDVAY233 HNSLHAADVA243 QSTHVLLSTP253 ALDAVFTDLE263 ILAAIFAAAI 273 HDVDHPGVSN283 QFLINTNSEL293 ALMYNDESVL303 ENHHLAVGFK313 LLQEEHDIFM 324 NLTKKQRQTL334 RKMVIDMVLA344 TDMSKHMSLL354 ADLKTMVETK364 KVTSSGVLLL 374 DNYTDRIQVL384 RNMVHCADLS394 NPTKSLELYR404 QWTDRIMEEF414 FQQGDKERER 424 GMEISPMDKH435 TASVEKSQVG445 FIDYIVHPLW455 ETWADLVQPD465 AQDILDTLED 475 NRNWYQSMIP485 CQGLMEKFQF508 ELTLD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:166 or .A:170 or .A:183 or .A:187 or .A:190 or .A:191 or .A:192 or .A:193 or .A:195 or .A:196 or .A:197 or .A:198 or .A:201 or .A:215 or .A:218 or .A:219 or .A:222 or .A:282 or .A:314 or .A:315 or .A:316 or .A:317 or .A:318 or .A:319 or .A:321 or .A:322 or .A:414 or .A:415 or .A:417 or .A:418 or .A:419 or .A:421 or .A:428 or .A:429 or .A:430 or .A:431 or .A:433 or .A:434 or .A:437 or .A:509 or .A:510 or .A:512; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU166
3.823
LEU170
3.770
VAL183
4.003
SER187
3.944
ARG190
3.200
PRO191
3.760
LEU192
3.434
THR193
1.316
ILE195
1.342
MET196
3.332
TYR197
3.229
ALA198
2.965
GLN201
4.413
THR215
3.947
THR218
4.011
TYR219
3.460
THR222
3.709
SER282
4.033
LEU314
3.340
LEU315
3.730
GLN316
4.886
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Filaminast | Ligand Info | |||||
| Structure Description | Catalytic Domain Of Human Phosphodiesterase 4B In Complex With Filaminast | PDB:1XLZ | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | Yes | [1] |
| PDB Sequence |
EDHLAKELED
172 LNKWGLNIFN182 VAGYSHNRPL192 TIMYAIFQER203 DLLKTFRISS213 DTFITYMMTL 223 EDHYHSDVAY233 HNSLHAADVA243 QSTHVLLSTP253 ALDAVFTDLE263 ILAAIFAAAI 273 HDVDHPGVSN283 QFLINTNSEL293 ALMYNDESVL303 ENHHLAVGFK313 LLQEEHDIFM 324 NLTKKQRQTL334 RKMVIDMVLA344 TDMSKHMSLL354 ADLKTMVETK364 KVTSSGVLLL 374 DNYTDRIQVL384 RNMVHCADLS394 NPTKSLELYR404 QWTDRIMEEF414 FQQGDKERER 424 GMEISPMCDK434 HTASVEKSQV444 GFIDYIVHPL454 WETWADLVQP464 DAQDILDTLE 474 DNRNWYQSMI484 P
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FIL or .FIL2 or .FIL3 or :3FIL;style chemicals stick;color identity;select .A:233 or .A:234 or .A:347 or .A:392 or .A:393 or .A:395 or .A:403 or .A:406 or .A:407 or .A:410 or .A:411 or .A:414 or .A:431 or .A:442 or .A:443 or .A:446; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Cilomilast | Ligand Info | |||||
| Structure Description | Catalytic Domain Of Human Phosphodiesterase 4B In Complex With Cilomilast | PDB:1XLX | ||||
| Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | Yes | [1] |
| PDB Sequence |
EDHLAKELED
172 LNKWGLNIFN182 VAGYSHNRPL192 TIMYAIFQER203 DLLKTFRISS213 DTFITYMMTL 223 EDHYHSDVAY233 HNSLHAADVA243 QSTHVLLSTP253 ALDAVFTDLE263 ILAAIFAAAI 273 HDVDHPGVSN283 QFLINTNSEL293 ALMYNDESVL303 ENHHLAVGFK313 LLQEEHCDIF 323 MNLTKKQRQT333 LRKMVIDMVL343 ATDMSKHMSL353 LADLKTMVET363 KKVTSSGVLL 373 LDNYTDRIQV383 LRNMVHCADL393 SNPTKSLELY403 RQWTDRIMEE413 FFQQGDKERE 423 RGMEISPMCD433 KHTASVEKSQ443 VGFIDYIVHP453 LWETWADLVQ463 PDAQDILDTL 473 EDNRNWYQSM483 IP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CIO or .CIO2 or .CIO3 or :3CIO;style chemicals stick;color identity;select .A:233 or .A:234 or .A:278 or .A:304 or .A:345 or .A:347 or .A:392 or .A:393 or .A:395 or .A:396 or .A:403 or .A:406 or .A:407 or .A:410 or .A:411 or .A:414 or .A:431 or .A:442 or .A:443 or .A:446; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR233
3.720
HIS234
3.806
HIS278
3.978
GLU304
4.403
THR345
4.455
MET347
3.522
ASP392
4.184
LEU393
3.982
ASN395
3.633
PRO396
4.978
|
|||||
| Ligand Name: Rolipram | Ligand Info | |||||
| Structure Description | Crystal structure of PDE4B2B complexed with Rolipram (R & S) | PDB:1RO6 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [2] |
| PDB Sequence |
SISRFGVNTE
161 NEDHLAKELE171 DLNKWGLNIF181 NVAGYSHNRP191 LTCIMYAIFQ201 ERDLLKTFRI 211 SSDTFITYMM221 TLEDHYHSDV231 AYHNSLHAAD241 VAQSTHVLLS251 TPALDAVFTD 261 LEILAAIFAA271 AIHDVDHPGV281 SNQFLINTNS291 ELALMYNDES301 VLENHHLAVG 311 FKLLQEEHCD321 IFMNLTKKQR331 QTLRKMVIDM341 VLATDMSKHM351 SLLADLKTMV 361 ETKKVTSSGV371 LLLDNYTDRI381 QVLRNMVHCA391 DLSNPTKSLE401 LYRQWTDRIM 411 EEFFQQGDKE421 RERGMEISPM431 CDKHTASVEK441 SQVGFIDYIV451 HPLWETWADL 461 VQPDAQDILD471 TLEDNRNWYQ481 SMIPQAPAPP491 LDEQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ROL or .ROL2 or .ROL3 or :3ROL;style chemicals stick;color identity;select .A:233 or .A:234 or .A:238 or .A:275 or .A:345 or .A:347 or .A:392 or .A:393 or .A:395 or .A:396 or .A:403 or .A:406 or .A:407 or .A:410 or .A:411 or .A:414 or .A:431 or .A:439 or .A:442 or .A:443 or .A:446; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR233
2.641
HIS234
2.767
HIS238
3.967
ASP275
4.105
THR345
4.627
MET347
3.454
ASP392
2.645
LEU393
2.656
ASN395
2.477
PRO396
4.280
TYR403
3.405
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 8-Bromo-Adenosine-5'-Monophosphate | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURES OF THE CATALYTIC DOMAIN OF PHOSPHODIESTERASE 4B2B COMPLEXED WITH 8-Br-AMP | PDB:1RO9 | ||||
| Method | X-ray diffraction | Resolution | 2.13 Å | Mutation | Yes | [2] |
| PDB Sequence |
SISRFGVNTE
161 NEDHLAKELE171 DLNKWGLNIF181 NVAGYSHNRP191 LTCIMYAIFQ201 ERDLLKTFRI 211 SSDTFITYMM221 TLEDHYHSDV231 AYHNSLHAAD241 VAQSTHVLLS251 TPALDAVFTD 261 LEILAAIFAA271 AIHDVDHPGV281 SNQFLINTNS291 ELALMYNDES301 VLENHHLAVG 311 FKLLQEEHCD321 IFMNLTKKQR331 QTLRKMVIDM341 VLATDMSKHM351 SLLADLKTMV 361 ETKKVTSSGV371 LLLDNYTDRI381 QVLRNMVHCA391 DLSNPTKSLE401 LYRQWTDRIM 411 EEFFQQGDKE421 RERGMEISPM431 CDKHTASVEK441 SQVGFIDYIV451 HPLWETWADL 461 VQPDAQDILD471 TLEDNRNWYQ481 SMIPQAPA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8BR or .8BR2 or .8BR3 or :38BR;style chemicals stick;color identity;select .A:233 or .A:234 or .A:238 or .A:274 or .A:275 or .A:345 or .A:347 or .A:392 or .A:393 or .A:395 or .A:396 or .A:403 or .A:407 or .A:410 or .A:414 or .A:431 or .A:442 or .A:443 or .A:446; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: GSK256066 | Ligand Info | |||||
| Structure Description | Catalytic domain of human phosphodiesterase 4B2B in complex with a quinoline inhibitor | PDB:3GWT | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | Yes | [5] |
| PDB Sequence |
SISRFGVNTE
161 NEDHLAKELE171 DLNKWGLNIF181 NVAGYSHNRP191 LTCIMYAIFQ201 ERDLLKTFRI 211 SSDTFITYMM221 TLEDHYHSDV231 AYHNSLHAAD241 VAQSTHVLLS251 TPALDAVFTD 261 LEILAAIFAA271 AIHDVDHPGV281 SNQFLINTNS291 ELALMYNDES301 VLENHHLAVG 311 FKLLQEEHCD321 IFMNLTKKQR331 QTLRKMVIDM341 VLATDMSKHM351 SLLADLKTMV 361 ETKKVTSSGV371 LLLDNYTDRI381 QVLRNMVHCA391 DLSNPTKSLE401 LYRQWTDRIM 411 EEFFQQGDKE421 RERGMEISPM431 CDKHTASVEK441 SQVGFIDYIV451 HPLWETWADL 461 VQPDAQDILD471 TLEDNRNWYQ481 AMIPQA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .066 or .0662 or .0663 or :3066;style chemicals stick;color identity;select .A:233 or .A:234 or .A:282 or .A:283 or .A:345 or .A:347 or .A:392 or .A:393 or .A:395 or .A:406 or .A:410 or .A:411 or .A:414 or .A:417 or .A:431 or .A:442 or .A:443 or .A:446 or .A:450; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [(1~{S})-2-[3,5-bis(chloranyl)-1-oxidanyl-pyridin-1-ium-4-yl]-1-[4-[bis(fluoranyl)methoxy]-3-(cyclopropylmethoxy)phenyl]ethyl] (2~{S})-1-[3-(dimethylcarbamoyl)phenyl]sulfonylpyrrolidine-2-carboxylate | Ligand Info | |||||
| Structure Description | Human phosphodiesterase 4B catalytic domain in complex with a pyrrolidinyl inhibitor. | PDB:5OHJ | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [6] |
| PDB Sequence |
TSISRFGVNT
332 ENEDHLAKEL342 EDLNKWGLNI352 FNVAGYSHNR362 PLTCIMYAIF372 QERDLLKTFR 382 ISSDTFITYM392 MTLEDHYHSD402 VAYHNSLHAA412 DVAQSTHVLL422 STPALDAVFT 432 DLEILAAIFA442 AAIHDVDHPG452 VSNQFLINTN462 SELALMYNDE472 SVLENHHLAV 482 GFKLLQEEHC492 DIFMNLTKKQ502 RQTLRKMVID512 MVLATDMSKH522 MSLLADLKTM 532 VETKKVTSSG542 VLLLDNYTDR552 IQVLRNMVHC562 ADLSNPTKSL572 ELYRQWTDRI 582 MEEFFQQGDK592 ERERGMEISP602 MCDKHTASVE612 KSQVGFIDYI622 VHPLWETWAD 632 LVQPDAQDIL642 DTLEDNRNWY652 QSMIPQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9VE or .9VE2 or .9VE3 or :39VE;style chemicals stick;color identity;select .A:405 or .A:406 or .A:454 or .A:476 or .A:517 or .A:518 or .A:519 or .A:564 or .A:565 or .A:567 or .A:568 or .A:575 or .A:578 or .A:579 or .A:582 or .A:583 or .A:586 or .A:589 or .A:601 or .A:602 or .A:603 or .A:604 or .A:614 or .A:615 or .A:618 or .A:622; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR405
4.075
HIS406
4.202
SER454
3.290
GLU476
3.838
THR517
3.665
ASP518
4.209
MET519
3.258
ASP564
3.472
LEU565
3.640
ASN567
3.222
PRO568
3.603
TYR575
3.408
TRP578
3.249
|
|||||
| Ligand Name: (4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one | Ligand Info | |||||
| Structure Description | Crystal structure of human phosphodiesterase 4B catalytic domain with inhibitor NPD-001 | PDB:5LAQ | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [7] |
| PDB Sequence |
TSISRFGVNT
332 ENEDHLAKEL342 EDLNKWGLNI352 FNVAGYSHNR362 PLTCIMYAIF372 QERDLLKTFR 382 ISSDTFITYM392 MTLEDHYHSD402 VAYHNSLHAA412 DVAQSTHVLL422 STPALDAVFT 432 DLEILAAIFA442 AAIHDVDHPG452 VSNQFLINTN462 SELALMYNDE472 SVLENHHLAV 482 GFKLLQEEHC492 DIFMNLTKKQ502 RQTLRKMVID512 MVLATDMSKH522 MSLLADLKTM 532 VETKKVTSSG542 VLLLDNYTDR552 IQVLRNMVHC562 ADLSNPTKSL572 ELYRQWTDRI 582 MEEFFQQGDK592 ERERGMEISP602 MCDKHTASVE612 KSQVGFIDYI622 VHPLWETWAD 632 LVQPDAQDIL642 DTLEDNRNWY652 QSMIPQS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6M5 or .6M52 or .6M53 or :36M5;style chemicals stick;color identity;select .A:405 or .A:406 or .A:517 or .A:519 or .A:564 or .A:565 or .A:567 or .A:575 or .A:578 or .A:579 or .A:582 or .A:583 or .A:586 or .A:603 or .A:614 or .A:615 or .A:617 or .A:618 or .A:621 or .A:622; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR405
4.049
HIS406
4.148
THR517
4.215
MET519
3.085
ASP564
3.812
LEU565
3.765
ASN567
3.667
TYR575
4.316
TRP578
3.923
THR579
3.940
|
|||||
| Ligand Name: 1-(2-Chlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid ethyl ester | Ligand Info | |||||
| Structure Description | Catalytic Domain Of Human Phosphodiesterase 4B In Complex With 1-(2-chloro-phenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid ethyl ester | PDB:1Y2H | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [8] |
| PDB Sequence |
EDHLAKELED
172 LNKWGLNIFN182 VAGYSHNRPL192 TIMYAIFQER203 DLLKTFRISS213 DTFITYMMTL 223 EDHYHSDVAY233 HNSLHAADVA243 QSTHVLLSTP253 ALDAVFTDLE263 ILAAIFAAAI 273 HDVDHPGVSN283 QFLINTNSEL293 ALMYNDESVL303 ENHHLAVGFK313 LLQEEHCDIF 323 MNLTKKQRQT333 LRKMVIDMVL343 ATDMSKHMSL353 LADLKTMVET363 KKVTSSGVLL 373 LDNYTDRIQV383 LRNMVHCADL393 SNPTKSLELY403 RQWTDRIMEE413 FFQQGDKERE 423 RGMEISPMCD433 KHTASVEKSQ443 VGFIDYIVHP453 LWETWADLVQ463 PDAQDILDTL 473 EDNRNWYQSM483 IP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6DE or .6DE2 or .6DE3 or :36DE;style chemicals stick;color identity;select .A:233 or .A:234 or .A:347 or .A:392 or .A:393 or .A:395 or .A:403 or .A:406 or .A:407 or .A:410 or .A:414 or .A:431 or .A:442 or .A:443 or .A:446; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Atizoram | Ligand Info | |||||
| Structure Description | Crystal structure of human PDE4b with 5-[3-[(1S,2S,4R)-Bicyclo[2.2.1]hept-2-yloxy]-4-methoxyp henyl]tetrahydro-2(1H)-pyrimidinone reveals ordering of the C-terminal helix residues 502-509. | PDB:3KKT | ||||
| Method | X-ray diffraction | Resolution | 2.48 Å | Mutation | No | [9] |
| PDB Sequence |
EDHLAKELED
172 LNKWGLNIFN182 VAGYSHNRPL192 TCIMYAIFQE202 RDLLKTFRIS212 SDTFITYMMT 222 LEDHYHSDVA232 YHNSLHAADV242 AQSTHVLLST252 PALDAVFTDL262 EILAAIFAAA 272 IHDVDHPGVS282 NQFLINTNSE292 LALMYNDESV302 LENHHLAVGF312 KLLQEEHCDI 322 FMNLTKKQRQ332 TLRKMVIDMV342 LATDMSKHMS352 LLADLKTMVE362 TKKVTSSGVL 372 LLDNYTDRIQ382 VLRNMVHCAD392 LSNPTKSLEL402 YRQWTDRIME412 EFFQQGDKER 422 ERGMEISPMC432 DKHTASVEKS442 QVGFIDYIVH452 PLWETWADLV462 QPDAQDILDT 472 LEDNRNWYQS482 MIPQSPSPPL492 DEQNRDCQGL502 MEKFQFE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0CP or .0CP2 or .0CP3 or :30CP;style chemicals stick;color identity;select .A:233 or .A:234 or .A:347 or .A:393 or .A:395 or .A:403 or .A:406 or .A:407 or .A:410 or .A:411 or .A:414 or .A:442 or .A:443 or .A:446 or .A:502 or .A:503 or .A:506; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3,5-Dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester | Ligand Info | |||||
| Structure Description | Catalytic Domain Of Human Phosphodiesterase 4B In Complex With 3,5-dimethyl-1-(3-nitro-phenyl)-1H-pyrazole-4-carboxylic acid ethyl ester | PDB:1Y2J | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | Yes | [8] |
| PDB Sequence |
EDHLAKELED
172 LNKWGLNIFN182 VAGYSHNRPL192 TIMYAIFQER203 DLLKTFRISS213 DTFITYMMTL 223 EDHYHSDVAY233 HNSLHAADVA243 QSTHVLLSTP253 ALDAVFTDLE263 ILAAIFAAAI 273 HDVDHPGVSN283 QFLINTNSEL293 ALMYNDESVL303 ENHHLAVGFK313 LLQEEHCDIF 323 MNLTKKQRQT333 LRKMVIDMVL343 ATDMSKHMSL353 LADLKTMVET363 KKVTSSGVLL 373 LDNYTDRIQV383 LRNMVHCADL393 SNPTKSLELY403 RQWTDRIMEE413 FFQQGDKERE 423 RGMEISPMCD433 KHTASVEKSQ443 VGFIDYIVHP453 LWETWADLVQ463 PDAQDILDTL 473 EDNRNWYQSM483 IP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7DE or .7DE2 or .7DE3 or :37DE;style chemicals stick;color identity;select .A:233 or .A:234 or .A:345 or .A:347 or .A:392 or .A:393 or .A:395 or .A:396 or .A:403 or .A:406 or .A:407 or .A:410 or .A:414 or .A:431 or .A:442 or .A:443 or .A:446; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (6S)-6-methyl-2-{[(2-nitrophenyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | Ligand Info | |||||
| Structure Description | Catalytic domain of human phosphodiesterase 4B2B in complex with a tetrahydrobenzothiophene inhibitor | PDB:3HMV | ||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | Yes | [10] |
| PDB Sequence |
SISRFGVNTE
161 NEDHLAKELE171 DLNKWGLNIF181 NVAGYSHNRP191 LTCIMYAIFQ201 ERDLLKTFRI 211 SSDTFITYMM221 TLEDHYHSDV231 AYHNSLHAAD241 VAQSTHVLLS251 TPALDAVFTD 261 LEILAAIFAA271 AIHDVDHPGV281 SNQFLINTNS291 ELALMYNDES301 VLENHHLAVG 311 FKLLQEEHCD321 IFMNLTKKQR331 QTLRKMVIDM341 VLATDMSKHM351 SLLADLKTMV 361 ETKKVTSSGV371 LLLDNYTDRI381 QVLRNMVHCA391 DLSNPTKSLE401 LYRQWTDRIM 411 EEFFQQGDKE421 RERGMEISPM431 CDKHTASVEK441 SQVGFIDYIV451 HPLWETWADL 461 VQPDAQDILD471 TLEDNRNWYQ481 AMIPQNRDCQ500 GLMEKFQFEL510 T |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HBT or .HBT2 or .HBT3 or :3HBT;style chemicals stick;color identity;select .A:233 or .A:234 or .A:345 or .A:347 or .A:392 or .A:393 or .A:395 or .A:396 or .A:403 or .A:406 or .A:407 or .A:410 or .A:411 or .A:414 or .A:431 or .A:439 or .A:442 or .A:443 or .A:446 or .A:506; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR233
3.764
HIS234
3.913
THR345
3.799
MET347
3.509
ASP392
3.308
LEU393
3.632
ASN395
2.952
PRO396
4.865
TYR403
3.409
TRP406
4.418
|
|||||
| Ligand Name: N-Tert-Butyl-2-{4-[(5,5-Dioxido-2-Phenyl-7,8-Dihydro-6h-Thiopyrano[3,2-D]pyrimidin-4-Yl)amino]phenyl}acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of phosphodiesterase 4B in complex with compound 31e | PDB:3W5E | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [11] |
| PDB Sequence |
SRFGVNTENE
163 DHLAKELEDL173 NKWGLNIFNV183 AGYSHNRPLT193 CIMYAIFQER203 DLLKTFRISS 213 DTFITYMMTL223 EDHYHSDVAY233 HNSLHAADVA243 QSTHVLLSTP253 ALDAVFTDLE 263 ILAAIFAAAI273 HDVDHPGVSN283 QFLINTNSEL293 ALMYNDESVL303 ENHHLAVGFK 313 LLQEEHCDIF323 MNLTKKQRQT333 LRKMVIDMVL343 ATDMSKHMSL353 LADLKTMVET 363 KKVTSSGVLL373 LDNYTDRIQV383 LRNMVHCADL393 SNPTKSLELY403 RQWTDRIMEE 413 FFQQGDKERE423 RGMEISPMCD433 KHTASVEKSQ443 VGFIDYIVHP453 LWETWADLVQ 463 PDAQDILDTL473 EDNRNWYQSM483 IPCQGLMEKF506 QFELT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NVW or .NVW2 or .NVW3 or :3NVW;style chemicals stick;color identity;select .A:233 or .A:234 or .A:282 or .A:347 or .A:392 or .A:395 or .A:396 or .A:403 or .A:406 or .A:407 or .A:410 or .A:411 or .A:414 or .A:417 or .A:431 or .A:442 or .A:443 or .A:446 or .A:502 or .A:503 or .A:505 or .A:506 or .A:509; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR233
2.892
HIS234
4.052
SER282
3.986
MET347
3.681
ASP392
4.979
ASN395
3.118
PRO396
4.151
TYR403
3.789
TRP406
3.934
THR407
3.508
ILE410
3.833
MET411
4.826
|
|||||
| Ligand Name: 4-[(4-{2-[(2,2-Dimethylpropyl)amino]-2-Oxoethyl}phenyl)amino]-2-Phenylpyrimidine-5-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of phosphodiesterase 4B in complex with compound 10f | PDB:3WD9 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [12] |
| PDB Sequence |
SRFGVNTENE
163 DHLAKELEDL173 NKWGLNIFNV183 AGYSHNRPLT193 CIMYAIFQER203 DLLKTFRISS 213 DTFITYMMTL223 EDHYHSDVAY233 HNSLHAADVA243 QSTHVLLSTP253 ALDAVFTDLE 263 ILAAIFAAAI273 HDVDHPGVSN283 QFLINTNSEL293 ALMYNDESVL303 ENHHLAVGFK 313 LLQEEHCDIF323 MNLTKKQRQT333 LRKMVIDMVL343 ATDMSKHMSL353 LADLKTMVET 363 KKVTSSGVLL373 LDNYTDRIQV383 LRNMVHCADL393 SNPTKSLELY403 RQWTDRIMEE 413 FFQQGDKERE423 RGMEISPMCD433 KHTASVEKSQ443 VGFIDYIVHP453 LWETWADLVQ 463 PDAQDILDTL473 EDNRNWYQSM483 IPCQGLMEKF506 QFELT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QPC or .QPC2 or .QPC3 or :3QPC;style chemicals stick;color identity;select .A:233 or .A:234 or .A:281 or .A:282 or .A:283 or .A:347 or .A:392 or .A:393 or .A:395 or .A:396 or .A:403 or .A:406 or .A:410 or .A:411 or .A:414 or .A:417 or .A:442 or .A:443 or .A:446 or .A:502 or .A:503 or .A:505 or .A:506 or .A:509; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR233
3.660
HIS234
3.996
VAL281
4.880
SER282
3.141
ASN283
4.401
MET347
3.817
ASP392
4.532
LEU393
4.653
ASN395
3.121
PRO396
4.776
TYR403
4.747
TRP406
4.743
|
|||||
| Ligand Name: (4-{[2-(5-Chlorothiophen-2-Yl)-5-Ethyl-6-Methylpyrimidin-4-Yl]amino}phenyl)acetic Acid | Ligand Info | |||||
| Structure Description | Selective Inhibition of the Catalytic Domain Of Human Phosphodiesterase 4B With A-33 | PDB:4MYQ | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [13] |
| PDB Sequence |
SISRFGVNTE
333 NEDHLAKELE343 DLNKWGLNIF353 NVAGYSHNRP363 LTCIMYAIFQ373 ERDLLKTFRI 383 SSDTFITYMM393 TLEDHYHSDV403 AYHNSLHAAD413 VAQSTHVLLS423 TPALDAVFTD 433 LEILAAIFAA443 AIHDVDHPGV453 SNQFLINTNS463 ELALMYNDES473 VLENHHLAVG 483 FKLLQEEHCD493 IFMNLTKKQR503 QTLRKMVIDM513 VLATDMSKHM523 SLLADLKTMV 533 ETKKVTSSGV543 LLLDNYTDRI553 QVLRNMVHCA563 DLSNPTKSLE573 LYRQWTDRIM 583 EEFFQQGDKE593 RERGMEISPM603 CDKHTASVEK613 SQVGFIDYIV623 HPLWETWADL 633 VQPDAQDILD643 TLEDNRNWYQ653 SMIPQCQGLM675 EKFQF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .19T or .19T2 or .19T3 or :319T;style chemicals stick;color identity;select .A:405 or .A:406 or .A:454 or .A:519 or .A:564 or .A:565 or .A:567 or .A:568 or .A:575 or .A:579 or .A:582 or .A:586 or .A:603 or .A:614 or .A:615 or .A:618 or .A:673 or .A:674 or .A:677 or .A:678; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR405
3.544
HIS406
3.908
SER454
3.652
MET519
3.724
ASP564
4.116
LEU565
4.423
ASN567
3.252
PRO568
4.620
TYR575
4.036
THR579
3.844
|
|||||
| Ligand Name: (4-{[4-(3-Chlorophenyl)-6-Cyclopropyl-1,3,5-Triazin-2-Yl]amino}phenyl)acetic Acid | Ligand Info | |||||
| Structure Description | PDE4 catalytic domain | PDB:4NW7 | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [14] |
| PDB Sequence |
HMSISRFGVN
331 TENEDHLAKE341 LEDLNKWGLN351 IFNVAGYSHN361 RPLTCIMYAI371 FQERDLLKTF 381 RISSDTFITY391 MMTLEDHYHS401 DVAYHNSLHA411 ADVAQSTHVL421 LSTPALDAVF 431 TDLEILAAIF441 AAAIHDVDHP451 GVSNQFLINT461 NSELALMYND471 ESVLENHHLA 481 VGFKLLQEEH491 CDIFMNLTKK501 QRQTLRKMVI511 DMVLATDMSK521 HMSLLADLKT 531 MVETKKVTSS541 GVLLLDNYTD551 RIQVLRNMVH561 CADLSNPTKS571 LELYRQWTDR 581 IMEEFFQQGD591 KERERGMEIS601 PMCDKHTASV611 EKSQVGFIDY621 IVHPLWETWA 631 DLVQPDAQDI641 LDTLEDNRNW651 YQSMIPQLME676 KFQF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2O5 or .2O52 or .2O53 or :32O5;style chemicals stick;color identity;select .A:405 or .A:406 or .A:454 or .A:519 or .A:565 or .A:567 or .A:568 or .A:575 or .A:578 or .A:579 or .A:582 or .A:586 or .A:603 or .A:614 or .A:615 or .A:618 or .A:674 or .A:677 or .A:678; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(4-{[2-(3-Chlorophenyl)-6-ethylpyrimidin-4-yl]methyl}phenyl)acetamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN5004 | PDB:6BOJ | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [15] |
| PDB Sequence |
QEDVLAKELE
263 DVNKWGLHVF273 RIAELSGNRP283 LTVIMHTIFQ293 ERDLLKTFKI303 PVDTLITYLM 313 TLEDHYHADV323 AYHNNIHAAD333 VVQSTHVLLS343 TPALEAVFTD353 LEILAAIFAS 363 AIHDVDHPGV373 SNQFLINTNS383 ELALMYNDSS393 VLENHHLAVG403 FKLLQEENCD 413 IFQNLTKKQR423 QSLRKMVIDI433 VLATDMSKHM443 NLLADLKTMV453 ETKKVTVLLL 466 DNYSDRIQVL476 QNMVHCADLS486 NPTKPLQLYR496 QWTDRIMEEF506 FRQGDRERER 516 GMEISPMCDK526 HNASVEKSQV536 GFIDYIVHPL546 WETWADLVHP556 DAQDILDTLE 566 DNREWYQSTI576 PGNQVSEFIS601 NTFLD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E31 or .E312 or .E313 or :3E31;style chemicals stick;color identity;select .A:325 or .A:326 or .A:370 or .A:373 or .A:374 or .A:439 or .A:485 or .A:487 or .A:488 or .A:495 or .A:498 or .A:499 or .A:502 or .A:503 or .A:505 or .A:506 or .A:523 or .A:534 or .A:535 or .A:537 or .A:538 or .A:599 or .A:600 or .A:603 or .A:604; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR325
4.052
HIS326
3.539
HIS370
4.300
VAL373
4.833
SER374
3.681
MET439
3.704
LEU485
3.752
ASN487
3.562
PRO488
4.538
TYR495
3.669
TRP498
3.931
THR499
3.700
ILE502
3.554
|
|||||
| Ligand Name: 8-(cyclopentyloxy)-4-[(3,5-dichloropyridin-4-yl)amino]-7-methoxy-2H-chromen-2-one | Ligand Info | |||||
| Structure Description | Catalytic Domain of Human Phosphodiesterase 4B in Complex with A Coumarin-Based Inhibitor | PDB:3LY2 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [16] |
| PDB Sequence |
SSGLVPRGSH
150 MSISRFGVNT160 ENEDHLAKEL170 EDLNKWGLNI180 FNVAGYSHNR190 PLTCIMYAIF 200 QERDLLKTFR210 ISSDTFITYM220 MTLEDHYHSD230 VAYHNSLHAA240 DVAQSTHVLL 250 STPALDAVFT260 DLEILAAIFA270 AAIHDVDHPG280 VSNQFLINTN290 SELALMYNDE 300 SVLENHHLAV310 GFKLLQEEHC320 DIFMNLTKKQ330 RQTLRKMVID340 MVLATDMSKH 350 MSLLADLKTM360 VETKKVTSSG370 VLLLDNYTDR380 IQVLRNMVHC390 ADLSNPTKSL 400 ELYRQWTDRI410 MEEFFQQGDK420 ERERGMEISP430 MCDKHTASVE440 KSQVGFIDYI 450 VHPLWETWAD460 LVQPDAQDIL470 DTLEDNRNWY480 QSMIP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Z72 or .Z722 or .Z723 or :3Z72;style chemicals stick;color identity;select .A:233 or .A:234 or .A:304 or .A:345 or .A:347 or .A:392 or .A:393 or .A:395 or .A:396 or .A:403 or .A:406 or .A:407 or .A:410 or .A:411 or .A:414 or .A:431 or .A:442 or .A:443 or .A:446 or .A:450; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR233
3.808
HIS234
3.826
GLU304
4.935
THR345
3.247
MET347
3.506
ASP392
3.255
LEU393
3.228
ASN395
3.713
PRO396
4.792
TYR403
3.883
|
|||||
| Ligand Name: 4-[(3-Methoxyphenyl)amino]-6-(methylsulfonyl)quinoline-3-carboxamide | Ligand Info | |||||
| Structure Description | Catalytic Domain of Human Phosphodiesterase 4B2B in Complex with a Quinoline Inhibitor | PDB:3FRG | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [17] |
| PDB Sequence |
ISRFGVNTEN
162 EDHLAKELED172 LNKWGLNIFN182 VAGYSHNRPL192 TCIMYAIFQE202 RDLLKTFRIS 212 SDTFITYMMT222 LEDHYHSDVA232 YHNSLHAADV242 AQSTHVLLST252 PALDAVFTDL 262 EILAAIFAAA272 IHDVDHPGVS282 NQFLINTNSE292 LALMYNDESV302 LENHHLAVGF 312 KLLQEEHCDI322 FMNLTKKQRQ332 TLRKMVIDMV342 LATDMSKHMS352 LLADLKTMVE 362 TKKVTSSGVL372 LLDNYTDRIQ382 VLRNMVHCAD392 LSNPTKSLEL402 YRQWTDRIME 412 EFFQQGDKER422 ERGMEISPMC432 DKHTASVEKS442 QVGFIDYIVH452 PLWETWADLV 462 QPDAQDILDT472 LEDNRNWYQA482 MIPQA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SK4 or .SK42 or .SK43 or :3SK4;style chemicals stick;color identity;select .A:233 or .A:234 or .A:345 or .A:347 or .A:392 or .A:393 or .A:395 or .A:396 or .A:403 or .A:406 or .A:410 or .A:411 or .A:414 or .A:431 or .A:442 or .A:443 or .A:446; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Arsenic | Ligand Info | |||||
| Structure Description | Catalytic Domain of Human Phosphodiesterase 4B2B in Complex with a Quinoline Inhibitor | PDB:3FRG | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [17] |
| PDB Sequence |
ISRFGVNTEN
162 EDHLAKELED172 LNKWGLNIFN182 VAGYSHNRPL192 TCIMYAIFQE202 RDLLKTFRIS 212 SDTFITYMMT222 LEDHYHSDVA232 YHNSLHAADV242 AQSTHVLLST252 PALDAVFTDL 262 EILAAIFAAA272 IHDVDHPGVS282 NQFLINTNSE292 LALMYNDESV302 LENHHLAVGF 312 KLLQEEHCDI322 FMNLTKKQRQ332 TLRKMVIDMV342 LATDMSKHMS352 LLADLKTMVE 362 TKKVTSSGVL372 LLDNYTDRIQ382 VLRNMVHCAD392 LSNPTKSLEL402 YRQWTDRIME 412 EFFQQGDKER422 ERGMEISPMC432 DKHTASVEKS442 QVGFIDYIVH452 PLWETWADLV 462 QPDAQDILDT472 LEDNRNWYQA482 MIPQA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ARS or .ARS2 or .ARS3 or :3ARS;style chemicals stick;color identity;select .A:153 or .A:156 or .A:166 or .A:170 or .A:194 or .A:197 or .A:222 or .A:314 or .A:317 or .A:319 or .A:320 or .A:414 or .A:417 or .A:429 or .A:431 or .A:432; 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: 1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of PDE4B catalytic domain in complex with a pyrazolopyridine inhibitor | PDB:3D3P | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | Yes | [18] |
| PDB Sequence |
SISRFGVNTE
161 NEDHLAKELE171 DLNKWGLNIF181 NVAGYSHNRP191 LTCIMYAIFQ201 ERDLLKTFRI 211 SSDTFITYMM221 TLEDHYHSDV231 AYHNSLHAAD241 VAQSTHVLLS251 TPALDAVFTD 261 LEILAAIFAA271 AIHDVDHPGV281 SNQFLINTNS291 ELALMYNDES301 VLENHHLAVG 311 FKLLQEEHCD321 IFMNLTKKQR331 QTLRKMVIDM341 VLATDMSKHM351 SLLADLKTMV 361 ETKKVTSSGV371 LLLDNYTDRI381 QVLRNMVHCA391 DLSNPTKSLE401 LYRQWTDRIM 411 EEFFQQGDKE421 RERGMEISPM431 CDKHTASVEK441 SQVGFIDYIV451 HPLWETWADL 461 VQPDAQDILD471 TLEDNRNWYQ481 AMIPQA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .20A or .20A2 or .20A3 or :320A;style chemicals stick;color identity;select .A:233 or .A:234 or .A:345 or .A:347 or .A:392 or .A:393 or .A:395 or .A:396 or .A:403 or .A:406 or .A:407 or .A:410 or .A:414 or .A:431 or .A:442 or .A:443 or .A:445 or .A:446 or .A:450; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-[5-Benzyl-4-(2-Oxo-2-Pyrrolidin-1-Ylethyl)-1,3-Oxazol-2-Yl]-1-Ethyl-N-(Tetrahydro-2h-Pyran-4-Yl)-1h-Pyrazolo[3,4-B]pyridin-4-Amine | Ligand Info | |||||
| Structure Description | Catalytic domain of human phosphodiesterase 4b2b in complex with a 5-heterocycle pyrazolopyridine inhibitor | PDB:3O57 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [19] |
| PDB Sequence |
SISRFGVNTE
161 NEDHLAKELE171 DLNKWGLNIF181 NVAGYSHNRP191 LTCIMYAIFQ201 ERDLLKTFRI 211 SSDTFITYMM221 TLEDHYHSDV231 AYHNSLHAAD241 VAQSTHVLLS251 TPALDAVFTD 261 LEILAAIFAA271 AIHDVDHPGV281 SNQFLINTNS291 ELALMYNDES301 VLENHHLAVG 311 FKLLQEEHCD321 IFMNLTKKQR331 QTLRKMVIDM341 VLATDMSKHM351 SLLADLKTMV 361 ETKKVTSSGV371 LLLDNYTDRI381 QVLRNMVHCA391 DLSNPTKSLE401 LYRQWTDRIM 411 EEFFQQGDKE421 RERGMEISPM431 CDKHTASVEK441 SQVGFIDYIV451 HPLWETWADL 461 VQPDAQDILD471 TLEDNRNWYQ481 AMIPQA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZG2 or .ZG22 or .ZG23 or :3ZG2;style chemicals stick;color identity;select .A:233 or .A:234 or .A:282 or .A:345 or .A:347 or .A:392 or .A:393 or .A:395 or .A:396 or .A:403 or .A:406 or .A:407 or .A:410 or .A:414 or .A:431 or .A:442 or .A:443 or .A:445 or .A:446 or .A:449 or .A:450; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR233
3.655
HIS234
3.907
SER282
3.559
THR345
4.405
MET347
3.567
ASP392
3.953
LEU393
3.441
ASN395
3.562
PRO396
3.982
TYR403
3.968
TRP406
4.028
|
|||||
| Ligand Name: 1-Ethyl-5-[3-(2-Oxo-2-Pyrrolidin-1-Ylethyl)-1,2,4-Oxadiazol-5-Yl]-N-(Tetrahydro-2h-Pyran-4-Yl)-1h-Pyrazolo[3,4-B]pyridin-4-Amine | Ligand Info | |||||
| Structure Description | Catalytic domain of human phosphodiesterase 4b2b in complex with a 5-heterocycle pyrazolopyridine inhibitor | PDB:3O56 | ||||
| Method | X-ray diffraction | Resolution | 2.42 Å | Mutation | Yes | [19] |
| PDB Sequence |
ISRFGVNTEN
162 EDHLAKELED172 LNKWGLNIFN182 VAGYSHNRPL192 TCIMYAIFQE202 RDLLKTFRIS 212 SDTFITYMMT222 LEDHYHSDVA232 YHNSLHAADV242 AQSTHVLLST252 PALDAVFTDL 262 EILAAIFAAA272 IHDVDHPGVS282 NQFLINTNSE292 LALMYNDESV302 LENHHLAVGF 312 KLLQEEHCDI322 FMNLTKKQRQ332 TLRKMVIDMV342 LATDMSKHMS352 LLADLKTMVE 362 TKKVTSSGVL372 LLDNYTDRIQ382 VLRNMVHCAD392 LSNPTKSLEL402 YRQWTDRIME 412 EFFQQGDKER422 ERGMEISPMC432 DKHTASVEKS442 QVGFIDYIVH452 PLWETWADLV 462 QPDAQDILDT472 LEDNRNWYQA482 MIPQA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZG1 or .ZG12 or .ZG13 or :3ZG1;style chemicals stick;color identity;select .A:233 or .A:234 or .A:282 or .A:345 or .A:347 or .A:392 or .A:393 or .A:395 or .A:396 or .A:403 or .A:406 or .A:407 or .A:410 or .A:414 or .A:431 or .A:443 or .A:446; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Ethyl-2-{[4-(Methylamino)-6-(1h-1,2,4-Triazol-1-Yl)-1,3,5-Triazin-2-Yl]amino}butanenitrile | Ligand Info | |||||
| Structure Description | Crystal structure of human phosphodiesterase 4B (PDE4B) in complex with a [1,3,5]triazine derivative | PDB:4KP6 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [20] |
| PDB Sequence |
NEDHLAKELE
171 DLNKWGLNIF181 NVAGYSHNRP191 LTCIMYAIFQ201 ERDLLKTFRI211 SSDTFITYMM 221 TLEDHYHSDV231 AYHNSLHAAD241 VAQSTHVLLS251 TPALDAVFTD261 LEILAAIFAA 271 AIHDVDHPGV281 SNQFLINTNS291 ELALMYNDES301 VLENHHLAVG311 FKLLQEEHCD 321 IFMNLTKKQR331 QTLRKMVIDM341 VLATDMSKHM351 SLLADLKTMV361 ETKKVTSSGV 371 LLLDNYTDRI381 QVLRNMVHCA391 DLSNPTKSLE401 LYRQWTDRIM411 EEFFQQGDKE 421 RERGMEISPM431 CDKHTASVEK441 SQVGFIDYIV451 HPLWETWADL461 VQPDAQDILD 471 TLEDNRNWYQ481 SMIP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1S1 or .1S12 or .1S13 or :31S1;style chemicals stick;color identity;select .A:233 or .A:234 or .A:345 or .A:347 or .A:392 or .A:393 or .A:395 or .A:396 or .A:403 or .A:406 or .A:407 or .A:410 or .A:414 or .A:431 or .A:442 or .A:443 or .A:446; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of PDE4B2B in complex with inhibitor NPV | PDB:2QYL | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [21] |
| PDB Sequence |
MSISRFGVNT
160 ENEDHLAKEL170 EDLNKWGLNI180 FNVAGYSHNR190 PLTCIMYAIF200 QERDLLKTFR 210 ISSDTFITYM220 MTLEDHYHSD230 VAYHNSLHAA240 DVAQSTHVLL250 STPALDAVFT 260 DLEILAAIFA270 AAIHDVDHPG280 VSNQFLINTN290 SELALMYNDE300 SVLENHHLAV 310 GFKLLQEEHC320 DIFMNLTKKQ330 RQTLRKMVID340 MVLATDMSKH350 MSLLADLKTM 360 VETKKVTSSG370 VLLLDNYTDR380 IQVLRNMVHC390 ADLSNPTKSL400 ELYRQWTDRI 410 MEEFFQQGDK420 ERERGMEISP430 MCDKHTASVE440 KSQVGFIDYI450 VHPLWETWAD 460 LVQPDAQDIL470 DTLEDNRNWY480 QSMIP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NPV or .NPV2 or .NPV3 or :3NPV;style chemicals stick;color identity;select .A:233 or .A:234 or .A:278 or .A:282 or .A:304 or .A:345 or .A:347 or .A:395 or .A:403 or .A:406 or .A:407 or .A:410 or .A:411 or .A:414 or .A:431 or .A:442 or .A:443 or .A:446 or .A:450; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-[[7,7-Bis(Oxidanyl)-8-Oxa-7-Boranuidabicyclo[4.3.0]nona-1(6),2,4-Trien-3-Yl]oxy]-5-Chloranyl-2-(4-Oxidanylidenepentoxy)pyridine-3-Carbonitrile | Ligand Info | |||||
| Structure Description | Human Phospodiesterase 4B in complex with pyridyloxy-benzoxaborole based inhibitor | PDB:5K6J | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [22] |
| PDB Sequence |
NEDHLAKELE
171 DLNKWGLNIF181 NVAGYSHNRP191 LTCIMYAIFQ201 ERDLLKTFRI211 SSDTFITYMM 221 TLEDHYHSDV231 AYHNSLHAAD241 VAQSTHVLLS251 TPALDAVFTD261 LEILAAIFAA 271 AIHDVDHPGV281 SNQFLINTNS291 ELALMYNDES301 VLENHHLAVG311 FKLLQEEHCD 321 IFMNLTKKQR331 QTLRKMVIDM341 VLATDMSKHM351 SLLADLKTMV361 ETKKVTSSGV 371 LLLDNYTDRI381 QVLRNMVHCA391 DLSNPTKSLE401 LYRQWTDRIM411 EEFFQQGDKE 421 RERGMEISPM431 CDKHTASVEK441 SQVGFIDYIV451 HPLWETWADL461 VQPDAQDILD 471 TLEDNRNWYQ481 SMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6QQ or .6QQ2 or .6QQ3 or :36QQ;style chemicals stick;color identity;select .A:233 or .A:234 or .A:238 or .A:274 or .A:275 or .A:278 or .A:345 or .A:347 or .A:392 or .A:393 or .A:395 or .A:396 or .A:403 or .A:406 or .A:407 or .A:410 or .A:414 or .A:431 or .A:442 or .A:443 or .A:446; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR233
3.994
HIS234
2.808
HIS238
3.267
HIS274
3.649
ASP275
3.096
HIS278
3.727
THR345
4.265
MET347
3.239
ASP392
2.598
LEU393
3.668
ASN395
3.390
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural basis for the activity of drugs that inhibit phosphodiesterases. Structure. 2004 Dec;12(12):2233-47. | ||||
| REF 2 | Crystal structures of the catalytic domain of phosphodiesterase 4B complexed with AMP, 8-Br-AMP, and rolipram. J Mol Biol. 2004 Mar 19;337(2):355-65. | ||||
| REF 3 | Boron-based phosphodiesterase inhibitors show novel binding of boron to PDE4 bimetal center. FEBS Lett. 2012 Sep 21;586(19):3410-4. | ||||
| REF 4 | Design of phosphodiesterase 4D (PDE4D) allosteric modulators for enhancing cognition with improved safety. Nat Biotechnol. 2010 Jan;28(1):63-70. | ||||
| REF 5 | Quinolines as a novel structural class of potent and selective PDE4 inhibitors. Optimisation for inhaled administration. Bioorg Med Chem Lett. 2009 Sep 1;19(17):5261-5. | ||||
| REF 6 | Discovery and Optimization of Thiazolidinyl and Pyrrolidinyl Derivatives as Inhaled PDE4 Inhibitors for Respiratory Diseases. J Med Chem. 2017 Dec 28;60(24):10026-10046. | ||||
| REF 7 | Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity. J Med Chem. 2018 May 10;61(9):3870-3888. | ||||
| REF 8 | A family of phosphodiesterase inhibitors discovered by cocrystallography and scaffold-based drug design. Nat Biotechnol. 2005 Feb;23(2):201-7. | ||||
| REF 9 | Crystal structure of human PDE4b with 5-[3-[(1S,2S,4R)-Bicyclo[2.2.1]hept-2-yloxy]-4-methoxyp henyl]tetrahydro-2(1H)-pyrimidinone reveals ordering of the C-terminal helix residues 502-509. | ||||
| REF 10 | Identification of PDE4B Over 4D subtype-selective inhibitors revealing an unprecedented binding mode. Bioorg Med Chem. 2009 Jul 15;17(14):5336-41. | ||||
| REF 11 | Identification of the fused bicyclic 4-amino-2-phenylpyrimidine derivatives as novel and potent PDE4 inhibitors. Bioorg Med Chem Lett. 2013 Jun 1;23(11):3325-8. | ||||
| REF 12 | Synthesis and biological evaluation of 5-carbamoyl-2-phenylpyrimidine derivatives as novel and potent PDE4 inhibitors. Bioorg Med Chem. 2013 Nov 15;21(22):7025-37. | ||||
| REF 13 | Structural basis for the design of selective phosphodiesterase 4B inhibitors. Cell Signal. 2014 Mar;26(3):657-63. | ||||
| REF 14 | Discovery of triazines as selective PDE4B versus PDE4D inhibitors. Bioorg Med Chem Lett. 2014 Aug 15;24(16):4031-4. | ||||
| REF 15 | Memory enhancing effects of BPN14770, an allosteric inhibitor of phosphodiesterase-4D, in wild-type and humanized mice. Neuropsychopharmacology. 2018 Oct;43(11):2299-2309. | ||||
| REF 16 | Water-soluble PDE4 inhibitors for the treatment of dry eye. Bioorg Med Chem Lett. 2010 May 1;20(9):2928-32. | ||||
| REF 17 | Quinolines as a novel structural class of potent and selective PDE4 inhibitors: optimisation for oral administration. Bioorg Med Chem Lett. 2009 Mar 1;19(5):1380-5. | ||||
| REF 18 | Pyrazolopyridines as a novel structural class of potent and selective PDE4 inhibitors. Bioorg Med Chem Lett. 2008 Jul 15;18(14):4237-41. | ||||
| REF 19 | Pyrazolopyridines as potent PDE4B inhibitors: 5-heterocycle SAR. Bioorg Med Chem Lett. 2010 Oct 1;20(19):5803-6. | ||||
| REF 20 | Discovery of triazines as potent, selective and orally active PDE4 inhibitors. Bioorg Med Chem Lett. 2013 Aug 1;23(15):4308-14. | ||||
| REF 21 | Structures of the four subfamilies of phosphodiesterase-4 provide insight into the selectivity of their inhibitors. Biochem J. 2007 Dec 1;408(2):193-201. | ||||
| REF 22 | To be published | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.