Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T92803 | Target Info | |||
| Target Name | Dual-specificity tyrosine-phosphorylation regulated kinase 1A (DYRK1A) | ||||
| Synonyms | hMNB; Protein kinase minibrain homolog; MNBH; MNB; HP86; Dual specificity tyrosine-phosphorylation-regulated kinase 1A; Dual specificity YAK1-related kinase; DYRK | ||||
| Target Type | Patented-recorded Target | ||||
| Gene Name | DYRK1A | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Midostaurin | Ligand Info | |||||
| Structure Description | Human DYRK1A in complex with PKC412 | PDB:4NCT | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [1] |
| PDB Sequence |
> Chain A
KVYNDGYDDD 143 NYDYIVKNGE153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK 193 KAFLNQAQIE203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY 243 NLYDLLRNTN253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI 293 LLCNPKRSAI303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM 344 WSLGCILVEM354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF 394 FEKLPDGTWN404 LKKTEYKPPG419 TRKLHNILGV429 ETGGPGGRRA439 GESGHTVADY 449 LKFKDLILRM459 LDYDPKTRIQ469 PYYALQHSFF479 K> Chain C KVYNDGYDDD 143 NYDYIVKNGE153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK 193 KAFLNQAQIE203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY 243 NLYDLLRNTN253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI 293 LLCNPKRAIK304 IVDFGSSCQL314 GQRIYQIQSR325 FYRSPEVLLG335 MPYDLAIDMW 345 SLGCILVEMH355 TGEPLFSGAN365 EVDQMNKIVE375 VLGIPPAHIL385 DQAPKARKFF 395 EKLPDGTWNL405 KKREYKPPGT420 RKLHNILGVE430 TGGPGGRRAG440 ESGHTVADYL 450 KFKDLILRML460 DYDPKTRIQP470 YYALQHSFF
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ILE165[A]
3.377
GLY166[A]
3.197
LYS167[A]
3.994
PHE170[A]
3.910
VAL173[A]
3.659
ALA186[A]
3.593
LYS188[A]
3.753
GLU203[A]
4.358
VAL222[A]
4.342
PHE238[A]
4.007
GLU239[A]
3.209
MET240[A]
3.545
LEU241[A]
2.988
SER242[A]
4.279
ASN244[A]
3.428
TYR246[A]
4.208
ARG250[A]
4.587
GLU291[A]
3.107
ASN292[A]
4.237
LEU294[A]
3.791
VAL306[A]
3.588
ASP307[A]
3.621
ILE165[C]
3.398
GLY166[C]
3.404
LYS167[C]
3.897
PHE170[C]
3.747
VAL173[C]
3.693
ALA186[C]
3.409
LYS188[C]
3.546
GLU203[C]
4.252
VAL222[C]
4.269
PHE238[C]
3.779
GLU239[C]
3.157
MET240[C]
3.509
LEU241[C]
3.147
SER242[C]
3.881
ASN244[C]
3.468
LYS289[C]
4.458
GLU291[C]
3.131
ASN292[C]
3.574
LEU294[C]
3.933
VAL306[C]
3.471
ASP307[C]
3.695
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| Ligand Name: Abemaciclib | Ligand Info | |||||
| Structure Description | Crystal structure of the human DYRK1A kinase domain bound to abemaciclib | PDB:7O7K | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [2] |
| PDB Sequence |
KVYNDGYDDD
143 NYDYIVKNGE153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK 193 KAFLNQAQIE203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY 243 NLYDLLRNTN253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI 293 LLCNPKRSAI303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM 344 WSLGCILVEM354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF 394 FEKLPDGTWN404 LKKTKDREYK416 PPGTRKLHNI426 LGVETGGPGG436 RRAGESGHTV 446 ADYLKFKDLI456 LRMLDYDPKT466 RIQPYYALQH476 SFFK
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ILE165
2.971
GLY166
4.297
PHE170
3.600
VAL173
4.046
ALA186
3.543
LYS188
2.870
GLU203
3.590
VAL222
3.454
PHE238
3.123
GLU239
3.003
MET240
3.872
|
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| Ligand Name: AMP-PNP | Ligand Info | |||||
| Structure Description | Structure of DYRK1A in complex with AMPNP | PDB:7A4O | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [3] |
| PDB Sequence |
YNDGYDDDNY
145 DYIVKNGEKW155 MDRYEIDSLI165 GKGSFGQVVK175 AYDRVEQEWV185 AIKIIKNKKA 195 FLNQAQIEVR205 LLELMNKHDT215 EMKYYIVHLK225 RHFMFRNHLC235 LVFEMLSYNL 245 YDLLRNTNFR255 GVSLNLTRKF265 AQQMCTALLF275 LATPELSIIH285 CDLKPENILL 295 CNPKRSAIKI305 VDFGSSCQLG315 QRIYQIQSRF326 YRSPEVLLGM336 PYDLAIDMWS 346 LGCILVEMHT356 GEPLFSGANE366 VDQMNKIVEV376 LGIPPAHILD386 QAPKARKFFE 396 KLPDGTWNLK406 KTEYKPPGTR421 KLHNILGVET431 GGPGGRRAGE441 SGHTVADYLK 451 FKDLILRMLD461 YDPKTRIQPY471 YALQHSFFKK481
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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 .ANP or .ANP2 or .ANP3 or :3ANP;style chemicals stick;color identity;select .A:165 or .A:173 or .A:186 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:294 or .A:306; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Meriolin 3 | Ligand Info | |||||
| Structure Description | Structure of DYRK1A in complex with complex 10 | PDB:7A5B | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [3] |
| PDB Sequence |
YNDGYDDDNY
145 DYIVKNGEKW155 MDRYEIDSLI165 GKGSFGQVVK175 AYDRVEQEWV185 AIKIIKNKKA 195 FLNQAQIEVR205 LLELMNKHDT215 EMKYYIVHLK225 RHFMFRNHLC235 LVFEMLSYNL 245 YDLLRNTNFR255 GVSLNLTRKF265 AQQMCTALLF275 LATPELSIIH285 CDLKPENILL 295 CNPKRSAIKI305 VDFGSSCQLG315 QRIYQIQSRF326 YRSPEVLLGM336 PYDLAIDMWS 346 LGCILVEMHT356 GEPLFSGANE366 VDQMNKIVEV376 LGIPPAHILD386 QAPKARKFFE 396 KLPDGTWNLK406 KEYKPPGTRK422 LHNILGVETG432 GPGGRRAGES442 GHTVADYLKF 452 KDLILRMLDY462 DPKTRIQPYY472 ALQHSFFKK
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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 .MFR or .MFR2 or .MFR3 or :3MFR;style chemicals stick;color identity;select .A:165 or .A:166 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:294 or .A:306 or .A:307 or .A:308; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: PMID28766366-Compound-Scheme15-2 | Ligand Info | |||||
| Structure Description | DYRK1A in complex with hydroxy benzothiazole fragment | PDB:5A3X | ||||
| Method | X-ray diffraction | Resolution | 2.26 Å | Mutation | No | [4] |
| PDB Sequence |
KVYNDGYDDD
143 NYDYIVKNGE153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK 193 KAFLNQAQIE203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY 243 NLYDLLRNTN253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI 293 LLCNPKRSAI303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM 344 WSLGCILVEM354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF 394 FEKLPDGTWN404 LKKTEYKPPG419 TRKLHNILGV429 ETGGPGGRRA439 GESGHTVADY 449 LKFKDLILRM459 LDYDPKTRIQ469 PYYALQHSFF479 KK
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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 .QIV or .QIV2 or .QIV3 or :3QIV;style chemicals stick;color identity;select .A:165 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:294 or .A:306 or .A:307; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Harmine | Ligand Info | |||||
| Structure Description | human DYRK1A/harmine complex | PDB:3ANR | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [5] |
| PDB Sequence |
KVYNDGYDDD
143 NYDYIVKNGE153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK 193 KAFLNQAQIE203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY 243 NLYDLLRNTN253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI 293 LLCNPKRSAI303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM 344 WSLGCILVEM354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF 394 FEKLPDGTWN404 LKKTEYKPPG419 TRKLHNILGV429 ETGGPGGRRA439 GESGHTVADY 449 LKFKDLILRM459 LDYDPKTRIQ469 PYYALQHSFF479 KK
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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 .HRM or .HRM2 or .HRM3 or :3HRM;style chemicals stick;color identity;select .A:165 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:294 or .A:306 or .A:307; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: PMID28766366-Compound-Scheme13INDY | Ligand Info | |||||
| Structure Description | human DYRK1A/inhibitor complex | PDB:3ANQ | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [5] |
| PDB Sequence |
KVYNDGYDDD
143 NYDYIVKNGE153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK 193 KAFLNQAQIE203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY 243 NLYDLLRNTN253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI 293 LLCNPKRSAI303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM 344 WSLGCILVEM354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF 394 FEKLPDGTWN404 LKKREYKPPG419 TRKLHNILGV429 ETGGPGGRRA439 GESGHTVADY 449 LKFKDLILRM459 LDYDPKTRIQ469 PYYALQHSFF479 KK
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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 .EHB or .EHB2 or .EHB3 or :3EHB;style chemicals stick;color identity;select .A:165 or .A:166 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:294 or .A:306 or .A:307; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: PMID28766366-Compound-Scheme15-3 | Ligand Info | |||||
| Structure Description | DYRK1A IN COMPLEX WITH NITRO BENZOTHIAZOLE FRAGMENT | PDB:5A54 | ||||
| Method | X-ray diffraction | Resolution | 2.63 Å | Mutation | No | [4] |
| PDB Sequence |
KVYNDGYDDD
143 NYDYIVKNGE153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK 193 KAFLNQAQIE203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY 243 NLYDLLRNTN253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI 293 LLCNPKRSAI303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM 344 WSLGCILVEM354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF 394 FEKLPDGTWN404 LKKTEYKPPG419 TRKLHNILGV429 ETGGPGGRRA439 GESGHTVADY 449 LKFKDLILRM459 LDYDPKTRIQ469 PYYALQHSFF479 K
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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 .5PW or .5PW2 or .5PW3 or :35PW;style chemicals stick;color identity;select .A:165 or .A:173 or .A:186 or .A:188 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:243 or .A:294 or .A:306 or .A:307; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: PMID28766366-Compound-Scheme15-1 | Ligand Info | |||||
| Structure Description | DYRK1A in complex with methoxy benzothiazole fragment | PDB:5A4E | ||||
| Method | X-ray diffraction | Resolution | 2.68 Å | Mutation | No | [4] |
| PDB Sequence |
KVYNDGYDDD
143 NYDYIVKNGE153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK 193 KAFLNQAQIE203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY 243 NLYDLLRNTN253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI 293 LLCNPKRSAI303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM 344 WSLGCILVEM354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF 394 FEKLPDGTWN404 LKKTEYKPPG419 TRKLHNILGV429 ETGGPGGRRA439 GESGHTVADY 449 LKFKDLILRM459 LDYDPKTRIQ469 PYYALQHSFF479 K
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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 .7QQ or .7QQ2 or .7QQ3 or :37QQ;style chemicals stick;color identity;select .A:165 or .A:170 or .A:173 or .A:186 or .A:188 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:292 or .A:294 or .A:306 or .A:307; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Phosphonotyrosine | Ligand Info | |||||
| Structure Description | Crystal Structure of DYRK1A with small molecule inhibitor | PDB:6S14 | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [6] |
| PDB Sequence |
VYNDGYDDDN
144 YDYIVKNGEK154 WMDRYEIDSL164 IGKGSFGQVV174 KAYDRVEQEW184 VAIKIIKNKK 194 AFLNQAQIEV204 RLLELMNKHD214 TEMKYYIVHL224 KRHFMFRNHL234 CLVFEMLSYN 244 LYDLLRNTNF254 RGVSLNLTRK264 FAQQMCTALL274 FLATPELSII284 HCDLKPENIL 294 LCNPKRSAIK304 IVDFGSSCQL314 GQRIYQIQSR325 FYRSPEVLLG335 MPYDLAIDMW 345 SLGCILVEMH355 TGEPLFSGAN365 EVDQMNKIVE375 VLGIPPAHIL385 DQAPKARKFF 395 EKLPDGTWNL405 KKYKPPGTRK422 LHNILGVETG432 GPGGRRAGES442 GHTVADYLKF 452 KDLILRMLDY462 DPKTRIQPYY472 ALQHSFFKK
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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 .PTR or .PTR2 or .PTR3 or :3PTR;style chemicals stick;color identity;select .A:319 or .A:320 or .A:322 or .A:323 or .A:332 or .A:390; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: L-serine-O-phosphate | Ligand Info | |||||
| Structure Description | Structure of DYRK1A in complex with compound 1 | PDB:7A4R | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [3] |
| PDB Sequence |
VPRGHMIVKN
151 GEKWMDRYEI161 DSLIGKGSFG171 QVVKAYDRVE181 QEWVAIKIIK191 NKKAFLNQAQ 201 IEVRLLELMN211 KHDTEMKYYI221 VHLKRHFMFR231 NHLCLVFEML241 SYNLYDLLRN 251 TNFRGVSLNL261 TRKFAQQMCT271 ALLFLATPEL281 SIIHCDLKPE291 NILLCNPKRS 301 AIKIVDFGSS311 CQLGQRIYQI322 QSRFYRSPEV332 LLGMPYDLAI342 DMWSLGCILV 352 EMHTGEPLFS362 GANEVDQMNK372 IVEVLGIPPA382 HILDQAPKAR392 KFFEKLPDGT 402 WNLKKTKDEY415 KPPGTRKLHN425 ILGVETGGPG435 GRRAGESGHT445 VADYLKFKDL 455 ILRMLDYDPK465 TRIQPYYALQ475 HSFFA
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:143 or .A:144 or .A:146 or .A:147 or .A:190 or .A:191 or .A:192 or .A:193 or .A:233; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 1'-Methyl-2H,1'H-[3,4']bipyrazolyl-5-carboxylic acid | Ligand Info | |||||
| Structure Description | Structure of DYRK1A in complex with compound 8 | PDB:7A55 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [3] |
| PDB Sequence |
YNDGYDDDNY
145 DYIVKNGEKW155 MDRYEIDSLI165 GKGSFGQVVK175 AYDRVEQEWV185 AIKIIKNKKA 195 FLNQAQIEVR205 LLELMNKHDT215 EMKYYIVHLK225 RHFMFRNHLC235 LVFEMLSYNL 245 YDLLRNTNFR255 GVSLNLTRKF265 AQQMCTALLF275 LATPELSIIH285 CDLKPENILL 295 CNPKRSAIKI305 VDFGSSCQLG315 QRIYQIQSRF326 YRSPEVLLGM336 PYDLAIDMWS 346 LGCILVEMHT356 GEPLFSGANE366 VDQMNKIVEV376 LGIPPAHILD386 QAPKARKFFE 396 KLPDGTWNLK406 KEYKPPGTRK422 LHNILGVETG432 GPGGRRAGES442 GHTVADYLKF 452 KDLILRMLDY462 DPKTRIQPYY472 ALQHSFFKK
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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 .QZ2 or .QZ22 or .QZ23 or :3QZ2;style chemicals stick;color identity;select .A:165 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:294 or .A:306 or .A:307 or .A:308; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-Bromo-3H-[1,2,3]triazolo[4,5-b]pyridine | Ligand Info | |||||
| Structure Description | DYRK1a in Complex with a Bromo-Triazolo-Pyridine | PDB:7ZH8 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [7] |
| PDB Sequence |
VYNDGYDDDN
144 YDYIVKNGEK154 WMDRYEIDSL164 IGKGSFGQVV174 KAYDRVEQEW184 VAIKIIKNKK 194 AFLNQAQIEV204 RLLELMNKHD214 TEMKYYIVHL224 KRHFMFRNHL234 CLVFEMLSYN 244 LYDLLRNTNF254 RGVSLNLTRK264 FAQQMCTALL274 FLATPELSII284 HCDLKPENIL 294 LCNPKRSAIK304 IVDFGSSCQL314 GQRIYQIQSR325 FYRSPEVLLG335 MPYDLAIDMW 345 SLGCILVEMH355 TGEPLFSGAN365 EVDQMNKIVE375 VLGIPPAHIL385 DQAPKARKFF 395 EKLPDGTWNL405 KKTKDGKREY415 KPPGTRKLHN425 ILGVETGGPG435 GRRAGESGHT 445 VADYLKFKDL455 ILRMLDYDPK465 TRIQPYYALQ475 HSFFKKT
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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 .IWU or .IWU2 or .IWU3 or :3IWU;style chemicals stick;color identity;select .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:241 or .A:294 or .A:306 or .A:307 or .A:376 or .A:377 or .A:421 or .A:422 or .A:423 or .A:424 or .A:453 or .A:457; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PHE170
4.285
VAL173
4.031
ALA186
4.007
LYS188
2.910
GLU203
4.232
VAL222
3.913
PHE238
3.463
GLU239
3.304
LEU241
3.703
LEU294
4.108
|
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| Ligand Name: N-(5-{[(2s)-4-Amino-2-(3-Chlorophenyl)butanoyl]amino}-1h-Indazol-3-Yl)benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of the human dual specificity tyrosine- phosphorylation-regulated kinase 1A | PDB:2VX3 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [8] |
| PDB Sequence |
VYNDGYDDDN
144 YDYIVKNGEK154 WMDRYEIDSL164 IGKGSFGQVV174 KAYDRVEQEW184 VAIKIIKNKK 194 AFLNQAQIEV204 RLLELMNKHD214 TEMKYYIVHL224 KRHFMFRNHL234 CLVFEMLSYN 244 LYDLLRNTNF254 RGVSLNLTRK264 FAQQMCTALL274 FLATPELSII284 HCDLKPENIL 294 LCNPKRSAIK304 IVDFGSSCQL314 GQRIYQIQSR325 FYRSPEVLLG335 MPYDLAIDMW 345 SLGCILVEMH355 TGEPLFSGAN365 EVDQMNKIVE375 VLGIPPAHIL385 DQAPKARKFF 395 EKLPDGTWNL405 KKTKDGKREY415 KPPGTRKLHN425 ILGVETGGPG435 GRRAGESGHT 445 VADYLKFKDL455 ILRMLDYDPK465 TRIQPYYALQ475 HSFFKK
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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 .D15 or .D152 or .D153 or :3D15;style chemicals stick;color identity;select .A:165 or .A:166 or .A:167 or .A:168 or .A:170 or .A:171 or .A:172 or .A:173 or .A:186 or .A:188 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:243 or .A:287 or .A:289 or .A:291 or .A:292 or .A:294 or .A:306 or .A:307; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE165
3.762
GLY166
3.455
LYS167
3.506
GLY168
3.465
PHE170
4.152
GLY171
3.396
GLN172
3.656
VAL173
3.517
ALA186
3.441
LYS188
3.782
VAL222
4.322
PHE238
3.824
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-(7-Methoxy-1-(Trifluoromethyl)-9h-Pyrido[3,4-B]indol-9-Yl)butan-1-Amine | Ligand Info | |||||
| Structure Description | Human DYRK1A in complex with LDN-211898 | PDB:5AIK | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [9] |
| PDB Sequence |
KVYNDGYDDD
143 NYDYIVKNGE153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK 193 KAFLNQAQIE203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY 243 NLYDLLRNTN253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI 293 LLCNPKRSAI303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM 344 WSLGCILVEM354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF 394 FEKLPDGTWN404 LKKTKREYKP417 PGTRKLHNIL427 GVETGGPGGR437 RAGESGHTVA 447 DYLKFKDLIL457 RMLDYDPKTR467 IQPYYALQHS477 FFKK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AWR or .AWR2 or .AWR3 or :3AWR;style chemicals stick;color identity;select .A:165 or .A:166 or .A:167 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:244 or .A:292 or .A:294 or .A:306 or .A:307; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-(4-Methoxyphenyl)pyrimidine-2,4-diamine | Ligand Info | |||||
| Structure Description | Structure of DYRK1A in complex with compound 3 | PDB:7A4W | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [3] |
| PDB Sequence |
YNDGYDDDNY
145 DYIVKNGEKW155 MDRYEIDSLI165 GKGSFGQVVK175 AYDRVEQEWV185 AIKIIKNKKA 195 FLNQAQIEVR205 LLELMNKHDT215 EMKYYIVHLK225 RHFMFRNHLC235 LVFEMLSYNL 245 YDLLRNTNFR255 GVSLNLTRKF265 AQQMCTALLF275 LATPELSIIH285 CDLKPENILL 295 CNPKRSAIKI305 VDFGSSCQLG315 QRIYQIQSRF326 YRSPEVLLGM336 PYDLAIDMWS 346 LGCILVEMHT356 GEPLFSGANE366 VDQMNKIVEV376 LGIPPAHILD386 QAPKARKFFE 396 KLPDGTWNLK406 KEYKPPGTRK422 LHNILGVETG432 GPGGRRAGES442 GHTVADYLKF 452 KDLILRMLDY462 DPKTRIQPYY472 ALQHSFFKK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QYH or .QYH2 or .QYH3 or :3QYH;style chemicals stick;color identity;select .A:165 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:207 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:294 or .A:306 or .A:307 or .A:308; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-(1,3-Benzodioxol-5-Ylmethyl)-2-(Phenylamino)-4h-Imidazol-4-One | Ligand Info | |||||
| Structure Description | Human DYRK1A in complex with Leucettine L41 | PDB:4AZE | ||||
| Method | X-ray diffraction | Resolution | 3.15 Å | Mutation | No | [10] |
| PDB Sequence |
ERKVYNDGYD
141 DDNYDYIVKN151 GEKWMDRYEI161 DSLIGKGSFG171 QVVKAYDRVE181 QEWVAIKIIK 191 NKKAFLNQAQ201 IEVRLLELMN211 KHDTEMKYYI221 VHLKRHFMFR231 NHLCLVFEML 241 SYNLYDLLRN251 TNFRGVSLNL261 TRKFAQQMCT271 ALLFLATPEL281 SIIHCDLKPE 291 NILLCNPKRA302 IKIVDFGSSC312 QLGQRIYQIQ323 SRFYRSPEVL333 LGMPYDLAID 343 MWSLGCILVE353 MHTGEPLFSG363 ANEVDQMNKI373 VEVLGIPPAH383 ILDQAPKARK 393 FFEKLPDGTW403 NLKKTKDGKR413 EYKPPGTRKL423 HNILGVETGG433 PGGRRAGESG 443 HTVADYLKFK453 DLILRMLDYD463 PKTRIQPYYA473 LQHSFFKK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3RA or .3RA2 or .3RA3 or :33RA;style chemicals stick;color identity;select .A:165 or .A:166 or .A:167 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:244 or .A:291 or .A:292 or .A:294 or .A:306 or .A:307; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE165
3.125
GLY166
3.816
LYS167
4.191
PHE170
3.438
VAL173
3.746
ALA186
3.436
LYS188
3.401
GLU203
4.330
VAL222
4.468
PHE238
3.810
|
|||||
| Ligand Name: N-(6-Cyano-3h-1,3-Benzothiazol-2-Ylidene)ethanamide | Ligand Info | |||||
| Structure Description | DYRK1A IN COMPLEX WITH NITRILE BENZOTHIAZOLE FRAGMENT | PDB:5A4T | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [4] |
| PDB Sequence |
KVYNDGYDDD
143 NYDYIVKNGE153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK 193 KAFLNQAQIE203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY 243 NLYDLLRNTN253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI 293 LLCNPKRSAI303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM 344 WSLGCILVEM354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF 394 FEKLPDGTWN404 LKKTEYKPPG419 TRKLHNILGV429 ETGGPGGRRA439 GESGHTVADY 449 LKFKDLILRM459 LDYDPKTRIQ469 PYYALQHSFF479 K
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AJG or .AJG2 or .AJG3 or :3AJG;style chemicals stick;color identity;select .A:165 or .A:173 or .A:186 or .A:188 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:294 or .A:306 or .A:307; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide | Ligand Info | |||||
| Structure Description | DYRK1A in complex with XMD7-117 | PDB:6EIF | ||||
| Method | X-ray diffraction | Resolution | 2.22 Å | Mutation | No | [11] |
| PDB Sequence |
KVYNDGYDDD
143 NYDYIVKNGE153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK 193 KAFLNQAQIE203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY 243 NLYDLLRNTN253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI 293 LLCNPKRSAI303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM 344 WSLGCILVEM354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF 394 FEKLPDGTWN404 LKKTKDEYKP417 PGTRKLHNIL427 GVETGGPGGR437 RAGESGHTVA 447 DYLKFKDLIL457 RMLDYDPKTR467 IQPYYALQHS477 FFK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B5T or .B5T2 or .B5T3 or :3B5T;style chemicals stick;color identity;select .A:165 or .A:166 or .A:170 or .A:173 or .A:186 or .A:188 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:243 or .A:244 or .A:247 or .A:294 or .A:306 or .A:307; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [4-Azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]-phenyl-methanone | Ligand Info | |||||
| Structure Description | DYRK1A in complex with XMD14-124 | PDB:6EIQ | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [11] |
| PDB Sequence |
KVYNDGYDDD
143 NYDYIVKNGE153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK 193 KAFLNQAQIE203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY 243 NLYDLLRNTN253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI 293 LLCNPKRSAI303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM 344 WSLGCILVEM354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF 394 FEKLPDGTWN404 LKKTEYKPPG419 TRKLHNILGV429 ETGGPGGRRA439 GESGHTVADY 449 LKFKDLILRM459 LDYDPKTRIQ469 PYYALQHSFF479 K
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B6Z or .B6Z2 or .B6Z3 or :3B6Z;style chemicals stick;color identity;select .A:165 or .A:170 or .A:173 or .A:186 or .A:188 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:243 or .A:244 or .A:247 or .A:292 or .A:294 or .A:306 or .A:307; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[4-fluoranyl-2-(trifluoromethyl)phenyl]-9-(1~{H}-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one | Ligand Info | |||||
| Structure Description | DYRK1A in complex with JWC-055 | PDB:6EIS | ||||
| Method | X-ray diffraction | Resolution | 2.36 Å | Mutation | No | [11] |
| PDB Sequence |
KVYNDGYDDD
143 NYDYIVKNGE153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK 193 KAFLNQAQIE203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY 243 NLYDLLRNTN253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI 293 LLCNPKRSAI303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM 344 WSLGCILVEM354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF 394 FEKLPDGTWN404 LKKTKKREYK416 PPGTRKLHNI426 LGVETGGPGG436 RRAGESGHTV 446 ADYLKFKDLI456 LRMLDYDPKT466 RIQPYYALQH476 SFFK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B6N or .B6N2 or .B6N3 or :3B6N;style chemicals stick;color identity;select .A:165 or .A:166 or .A:167 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:243 or .A:244 or .A:247 or .A:291 or .A:292 or .A:294 or .A:306 or .A:307; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE165
3.441
GLY166
3.374
LYS167
3.944
PHE170
4.066
VAL173
3.254
ALA186
3.666
LYS188
3.310
GLU203
3.490
PHE238
3.535
GLU239
4.411
MET240
4.963
|
|||||
| Ligand Name: N-(6-chloro-1,3-benzothiazol-2-yl)acetamide | Ligand Info | |||||
| Structure Description | DYRK1A IN COMPLEX WITH CHLORO BENZOTHIAZOLE FRAGMENT | PDB:5A4Q | ||||
| Method | X-ray diffraction | Resolution | 2.37 Å | Mutation | No | [4] |
| PDB Sequence |
KVYNDGYDDD
143 NYDYIVKNGE153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK 193 KAFLNQAQIE203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY 243 NLYDLLRNTN253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI 293 LLCNPKRSAI303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM 344 WSLGCILVEM354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF 394 FEKLPDGTWN404 LKKTEYKPPG419 TRKLHNILGV429 ETGGPGGRRA439 GESGHTVADY 449 LKFKDLILRM459 LDYDPKTRIQ469 PYYALQHSFF479 K
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y3L or .Y3L2 or .Y3L3 or :3Y3L;style chemicals stick;color identity;select .A:165 or .A:173 or .A:186 or .A:188 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:243 or .A:294 or .A:306; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[4-[4-amino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carbonyl]phenyl]propanamide | Ligand Info | |||||
| Structure Description | DYRK1A in complex with XMD15-27-2 | PDB:6EIR | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [11] |
| PDB Sequence |
KVYNDGYDDD
143 NYDYIVKNGE153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK 193 KAFLNQAQIE203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY 243 NLYDLLRNTN253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI 293 LLCNPKRSAI303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM 344 WSLGCILVEM354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF 394 FEKLPDGTWN404 LKKTEYKPPG419 TRKLHNILGV429 ETGGPGGRRA439 GESGHTVADY 449 LKFKDLILRM459 LDYDPKTRIQ469 PYYALQHSFF479 K
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B6H or .B6H2 or .B6H3 or :3B6H;style chemicals stick;color identity;select .A:165 or .A:166 or .A:167 or .A:168 or .A:170 or .A:173 or .A:186 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:243 or .A:244 or .A:247 or .A:250 or .A:292 or .A:294 or .A:306 or .A:307; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE165
3.135
GLY166
4.571
LYS167
4.128
GLY168
4.505
PHE170
3.584
VAL173
3.267
ALA186
3.220
VAL222
4.754
PHE238
4.023
GLU239
3.132
MET240
3.586
|
|||||
| Ligand Name: N-[5-[3-(2-morpholin-4-ylethylcarbamoylamino)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide | Ligand Info | |||||
| Structure Description | DYRK1A in complex with HG-8-60-1 | PDB:6EIJ | ||||
| Method | X-ray diffraction | Resolution | 2.42 Å | Mutation | No | [11] |
| PDB Sequence |
KVYNDGYDDD
143 NYDYIVKNGE153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK 193 KAFLNQAQIE203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY 243 NLYDLLRNTN253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI 293 LLCNPKRSAI303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM 344 WSLGCILVEM354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF 394 FEKLPDGTWN404 LKKTEYKPPG419 TRKLHNILGV429 ETGGPGGRRA439 GESGHTVADY 449 LKFKDLILRM459 LDYDPKTRIQ469 PYYALQHSFF479 K
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B5Z or .B5Z2 or .B5Z3 or :3B5Z;style chemicals stick;color identity;select .A:165 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:243 or .A:287 or .A:292 or .A:294 or .A:306 or .A:307 or .A:309 or .A:310; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE165
3.822
PHE170
3.378
VAL173
4.491
ALA186
3.586
LYS188
2.616
GLU203
4.159
VAL222
4.397
PHE238
3.736
GLU239
3.755
MET240
2.869
|
|||||
| Ligand Name: [3-Azanyl-6-(5-azanyl-2-methoxy-phenyl)pyrazin-2-yl]-pyridin-3-yl-methanone | Ligand Info | |||||
| Structure Description | DYRK1A in complex with XMD8-49 | PDB:6EIL | ||||
| Method | X-ray diffraction | Resolution | 2.46 Å | Mutation | No | [11] |
| PDB Sequence |
KVYNDGYDDD
143 NYDYIVKNGE153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK 193 KAFLNQAQIE203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY 243 NLYDLLRNTN253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI 293 LLCNPKRSAI303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM 344 WSLGCILVEM354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF 394 FEKLPDGTWN404 LKKTEYKPPG419 TRKLHNILGV429 ETGGPGGRRA439 GESGHTVADY 449 LKFKDLILRM459 LDYDPKTRIQ469 PYYALQHSFF479 K
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B6B or .B6B2 or .B6B3 or :3B6B;style chemicals stick;color identity;select .A:165 or .A:166 or .A:167 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:243 or .A:244 or .A:247 or .A:294 or .A:306 or .A:307; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE165
3.131
GLY166
2.426
LYS167
3.861
PHE170
4.176
VAL173
3.310
ALA186
3.074
LYS188
2.434
GLU203
4.742
VAL222
2.869
PHE238
3.422
|
|||||
| Ligand Name: 4-[[(3~{R},7~{S})-2-cyclopentyl-9-methyl-8-oxidanylidene-2,9,12,14-tetrazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),10,12-trien-13-yl]amino]benzamide | Ligand Info | |||||
| Structure Description | DYRK1A in complex with XMD8-62e | PDB:6EIP | ||||
| Method | X-ray diffraction | Resolution | 2.56 Å | Mutation | No | [11] |
| PDB Sequence |
KVYNDGYDDD
143 NYDYIVKNGE153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK 193 KAFLNQAQIE203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY 243 NLYDLLRNTN253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI 293 LLCNPKRSAI303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM 344 WSLGCILVEM354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF 394 FEKLPDGTWN404 LKKTEYKPPG419 TRKLHNILGV429 ETGGPGGRRA439 GESGHTVADY 449 LKFKDLILRM459 LDYDPKTRIQ469 PYYALQHSFF479 K
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B7B or .B7B2 or .B7B3 or :3B7B;style chemicals stick;color identity;select .A:165 or .A:166 or .A:167 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:243 or .A:244 or .A:247 or .A:291 or .A:294 or .A:306 or .A:307 or .A:308; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE165
3.687
GLY166
3.781
LYS167
4.673
VAL173
3.691
ALA186
3.417
LYS188
3.944
GLU203
3.880
VAL222
3.788
PHE238
3.005
GLU239
3.533
MET240
3.456
|
|||||
| Ligand Name: N-[3-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carbonyl]phenyl]propanamide | Ligand Info | |||||
| Structure Description | DYRK1A in complex with JWD-065 | PDB:6EIV | ||||
| Method | X-ray diffraction | Resolution | 2.68 Å | Mutation | No | [11] |
| PDB Sequence |
KVYNDGYDDD
143 NYDYIVKNGE153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK 193 KAFLNQAQIE203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY 243 NLYDLLRNTN253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI 293 LLCNPKRSAI303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM 344 WSLGCILVEM354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF 394 FEKLPDGTWN404 LKKTEYKPPG419 TRKLHNILGV429 ETGGPGGRRA439 GESGHTVADY 449 LKFKDLILRM459 LDYDPKTRIQ469 PYYALQHSFF479 K
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B6Q or .B6Q2 or .B6Q3 or :3B6Q;style chemicals stick;color identity;select .A:165 or .A:170 or .A:173 or .A:186 or .A:188 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:243 or .A:244 or .A:247 or .A:291 or .A:292 or .A:294 or .A:306 or .A:307; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(5-Fluoranyl-1,3-Benzothiazol-2-Yl)ethanamide | Ligand Info | |||||
| Structure Description | DYRK1A IN COMPLEX WITH FLUORO BENZOTHIAZOLE FRAGMENT | PDB:5A4L | ||||
| Method | X-ray diffraction | Resolution | 2.73 Å | Mutation | No | [4] |
| PDB Sequence |
KVYNDGYDDD
143 NYDYIVKNGE153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK 193 KAFLNQAQIE203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY 243 NLYDLLRNTN253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI 293 LLCNPKRSAI303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM 344 WSLGCILVEM354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF 394 FEKLPDGTWN404 LKKTEYKPPG419 TRKLHNILGV429 ETGGPGGRRA439 GESGHTVADY 449 LKFKDLILRM459 LDYDPKTRIQ469 PYYALQHSFF479 K
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZC3 or .ZC32 or .ZC33 or :3ZC3;style chemicals stick;color identity;select .A:165 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:294 or .A:306 or .A:307; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)aniline | Ligand Info | |||||
| Structure Description | DYRK1A in complex with XMD7-112 | PDB:6EJ4 | ||||
| Method | X-ray diffraction | Resolution | 2.88 Å | Mutation | No | [11] |
| PDB Sequence |
KVYNDGYDDD
143 NYDYIVKNGE153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK 193 KAFLNQAQIE203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY 243 NLYDLLRNTN253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI 293 LLCNPKRSAI303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM 344 WSLGCILVEM354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF 394 FEKLPDGTWN404 LKKTKDEYKP417 PGTRKLHNIL427 GVETGGPGGR437 RAGESGHTVA 447 DYLKFKDLIL457 RMLDYDPKTR467 IQPYYALQHS477 FFK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B7W or .B7W2 or .B7W3 or :3B7W;style chemicals stick;color identity;select .A:165 or .A:170 or .A:173 or .A:186 or .A:188 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:243 or .A:244 or .A:247 or .A:294 or .A:306 or .A:307; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[5-(5-methoxy-1,3-benzothiazol-2-yl)pyridin-3-yl]acetamide | Ligand Info | |||||
| Structure Description | DYRK1A with PST001 | PDB:6YF8 | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [12] |
| PDB Sequence |
KVYNDGYDDD
143 NYDYIVKNGE153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK 193 KAFLNQAQIE203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY 243 NLYDLLRNTN253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI 293 LLCNPKRSAI303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM 344 WSLGCILVEM354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF 394 FEKLPDGTWN404 LKKTEYKPPG419 TRKLHNILGV429 ETGGPGGRRA439 GESGHTVADY 449 LKFKDLILRM459 LDYDPKTRIQ469 PYYALQHSFF479 K
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OPW or .OPW2 or .OPW3 or :3OPW;style chemicals stick;color identity;select .A:165 or .A:166 or .A:167 or .A:168 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:291 or .A:292 or .A:294 or .A:306 or .A:307; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE165
3.677
GLY166
4.543
LYS167
4.256
GLY168
4.861
PHE170
3.466
VAL173
3.646
ALA186
3.568
LYS188
3.124
GLU203
4.341
VAL222
4.353
|
|||||
| Ligand Name: N,N-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine | Ligand Info | |||||
| Structure Description | Crystal Structure of DYRK1A with small molecule inhibitor | PDB:6S1H | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [13] |
| PDB Sequence |
VYNDGYDDDN
144 YDYIVKNGEK154 WMDRYEIDSL164 IGKGSFGQVV174 KAYDRVEQEW184 VAIKIIKNKK 194 AFLNQAQIEV204 RLLELMNKHD214 TEMKYYIVHL224 KRHFMFRNHL234 CLVFEMLSYN 244 LYDLLRNTNF254 RGVSLNLTRK264 FAQQMCTALL274 FLATPELSII284 HCDLKPENIL 294 LCNPKRSAIK304 IVDFGSSCQL314 GQRIYQIQSR325 FYRSPEVLLG335 MPYDLAIDMW 345 SLGCILVEMH355 TGEPLFSGAN365 EVDQMNKIVE375 VLGIPPAHIL385 DQAPKARKFF 395 EKLPDGTWNL405 KKEYKPPGTR421 KLHNILGVET431 GGPGGRRAGE441 SGHTVADYLK 451 FKDLILRMLD461 YDPKTRIQPY471 YALQHSFFK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KQZ or .KQZ2 or .KQZ3 or :3KQZ;style chemicals stick;color identity;select .A:165 or .A:166 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:207 or .A:222 or .A:236 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:291 or .A:292 or .A:294 or .A:306 or .A:307 or .A:308; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE165
2.417
GLY166
4.024
PHE170
2.750
VAL173
2.594
ALA186
2.832
LYS188
2.057
GLU203
2.862
LEU207
4.190
VAL222
2.282
LEU236
4.820
PHE238
2.431
|
|||||
| Ligand Name: N-Cyclopropyl-N-methyl-4-pyrazolo[1,5-b]pyridazin-3-yl-2-pyrimidinamine | Ligand Info | |||||
| Structure Description | Crystal Structure of DYRK1A with small molecule inhibitor | PDB:6S14 | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [6] |
| PDB Sequence |
VYNDGYDDDN
144 YDYIVKNGEK154 WMDRYEIDSL164 IGKGSFGQVV174 KAYDRVEQEW184 VAIKIIKNKK 194 AFLNQAQIEV204 RLLELMNKHD214 TEMKYYIVHL224 KRHFMFRNHL234 CLVFEMLSYN 244 LYDLLRNTNF254 RGVSLNLTRK264 FAQQMCTALL274 FLATPELSII284 HCDLKPENIL 294 LCNPKRSAIK304 IVDFGSSCQL314 GQRIYQIQSR325 FYRSPEVLLG335 MPYDLAIDMW 345 SLGCILVEMH355 TGEPLFSGAN365 EVDQMNKIVE375 VLGIPPAHIL385 DQAPKARKFF 395 EKLPDGTWNL405 KKYKPPGTRK422 LHNILGVETG432 GPGGRRAGES442 GHTVADYLKF 452 KDLILRMLDY462 DPKTRIQPYY472 ALQHSFFKK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KQW or .KQW2 or .KQW3 or :3KQW;style chemicals stick;color identity;select .A:165 or .A:166 or .A:167 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:244 or .A:292 or .A:294 or .A:306 or .A:307; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Dyrk1-IN-1 | Ligand Info | |||||
| Structure Description | Crystal Structure of DYRK1A with small molecule inhibitor | PDB:6S17 | ||||
| Method | X-ray diffraction | Resolution | 1.10 Å | Mutation | No | [14] |
| PDB Sequence |
KVYNDGYDDD
143 NYDYIVKNGE153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK 193 KAFLNQAQIE203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY 243 NLYDLLRNTN253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI 293 LLCNPKRSAI303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM 344 WSLGCILVEM354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF 394 FEKLPDGTWN404 LKKEYKPPGT420 RKLHNILGVE430 TGGPGGRRAG440 ESGHTVADYL 450 KFKDLILRML460 DYDPKTRIQP470 YYALQHSFFK480 KT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KQK or .KQK2 or .KQK3 or :3KQK;style chemicals stick;color identity;select .A:165 or .A:166 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:292 or .A:294 or .A:306 or .A:307; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-Methyl-4-(pyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine | Ligand Info | |||||
| Structure Description | Crystal Structure of DYRK1A with small molecule inhibitor | PDB:6S1B | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [15] |
| PDB Sequence |
VYNDGYDDDN
144 YDYIVKNGEK154 WMDRYEIDSL164 IGKGSFGQVV174 KAYDRVEQEW184 VAIKIIKNKK 194 AFLNQAQIEV204 RLLELMNKHD214 TEMKYYIVHL224 KRHFMFRNHL234 CLVFEMLSYN 244 LYDLLRNTNF254 RGVSLNLTRK264 FAQQMCTALL274 FLATPELSII284 HCDLKPENIL 294 LCNPKRSAIK304 IVDFGSSCQL314 GQRIYQIQSR325 FYRSPEVLLG335 MPYDLAIDMW 345 SLGCILVEMH355 TGEPLFSGAN365 EVDQMNKIVE375 VLGIPPAHIL385 DQAPKARKFF 395 EKDGTWNLKK407 YKPPGTRKLH424 NILGVETGGP434 GGRRAGESGH444 TVADYLKFKD 454 LILRMLDYDP464 KTRIQPYYAL474 QHSFFKK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KRQ or .KRQ2 or .KRQ3 or :3KRQ;style chemicals stick;color identity;select .A:165 or .A:166 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:292 or .A:294 or .A:306 or .A:307; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 10-Bromo-2-Iodo-11h-Indolo[3,2-C]quinoline-6-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of DYRK1AA in complex with 10-Bromo-substituted 11H-indolo[3,2-c]quinolone-6-carboxylic acid inhibitor 5t | PDB:4YLL | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [16] |
| PDB Sequence |
KVYNDGYDDD
143 NYDYIVKNGE153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK 193 KAFLNQAQIE203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY 243 NLYDLLRNTN253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI 293 LLCNPKRSAI303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM 344 WSLGCILVEM354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF 394 FEKLPDGTWN404 LKKEYKPPGT420 RKLHNILGVE430 TGGPGGRRAG440 ESGHTVADYL 450 KFKDLILRML460 DYDPKTRIQP470 YYALQHSFFK480 K
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4E3 or .4E32 or .4E33 or :34E3;style chemicals stick;color identity;select .A:165 or .A:166 or .A:167 or .A:168 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:294 or .A:306 or .A:307; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 10-Chloro-2-Iodo-11h-Indolo[3,2-C]quinoline-6-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of DYRK1A in complex with 10-Chloro-substituted 11H-indolo[3,2-c]quinolone-6-carboxylic acid inhibitor 5s | PDB:4YLK | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [16] |
| PDB Sequence |
KVYNDGYDDD
143 NYDYIVKNGE153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK 193 KAFLNQAQIE203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY 243 NLYDLLRNTN253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI 293 LLCNPKRSAI303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM 344 WSLGCILVEM354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF 394 FEKLPDGTWN404 LKKEYKPPGT420 RKLHNILGVE430 TGGPGGRRAG440 ESGHTVADYL 450 KFKDLILRML460 DYDPKTRIQP470 YYALQHSFFK480 K
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4E2 or .4E22 or .4E23 or :34E2;style chemicals stick;color identity;select .A:165 or .A:166 or .A:167 or .A:168 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:294 or .A:306 or .A:307; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine | Ligand Info | |||||
| Structure Description | Crystal Structure of DYRK1A with small molecule inhibitor | PDB:6S1J | ||||
| Method | X-ray diffraction | Resolution | 1.41 Å | Mutation | No | [17] |
| PDB Sequence |
KVYNDGYDDD
143 NYDYIVKNGE153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK 193 KAFLNQAQIE203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY 243 NLYDLLRNTN253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI 293 LLCNPKRSAI303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM 344 WSLGCILVEM354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF 394 FEKLPDGTWN404 LKKEYKPPGT420 RKLHNILGVE430 TGGPGGRRAG440 ESGHTVADYL 450 KFKDLILRML460 DYDPKTRIQP470 YYALQHSFFK480
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KRK or .KRK2 or .KRK3 or :3KRK;style chemicals stick;color identity;select .A:165 or .A:166 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:243 or .A:292 or .A:294 or .A:306 or .A:307; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(5-{[(1r)-3-Amino-1-(3-Chlorophenyl)propyl]carbamoyl}-2-Chlorophenyl)-2-Methoxy-7-Oxo-7,8-Dihydropyrido[2,3-D]pyrimidine-6-Carboxamide | Ligand Info | |||||
| Structure Description | The crystal structure of DYRK1a with a bound pyrido[2,3-d]pyrimidine inhibitor | PDB:4MQ1 | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [18] |
| PDB Sequence |
VYNDGYDDDN
144 YDYIVKNGEK154 WMDRYEIDSL164 IGKGSFGQVV174 KAYDRVEQEW184 VAIKIIKNKK 194 AFLNQAQIEV204 RLLELMNKHD214 TEMKYYIVHL224 KRHFMFRNHL234 CLVFEMLSYN 244 LYDLLRNTNF254 RGVSLNLTRK264 FAQQMCTALL274 FLATPELSII284 HCDLKPENIL 294 LCNPKRSAIK304 IVDFGSSCQL314 GQRIYQIQSR325 FYRSPEVLLG335 MPYDLAIDMW 345 SLGCILVEMH355 TGEPLFSGAN365 EVDQMNKIVE375 VLGIPPAHIL385 DQAPKARKFF 395 EKLPDGTWNL405 KKTKDGKREY415 KPPGTRKLHN425 ILGVETGGPG435 GRRAGESGHT 445 VADYLKFKDL455 ILRMLDYDPK465 TRIQPYYALQ475 HSFFK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2C3 or .2C32 or .2C33 or :32C3;style chemicals stick;color identity;select .A:165 or .A:166 or .A:167 or .A:168 or .A:169 or .A:170 or .A:171 or .A:172 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:243 or .A:289 or .A:291 or .A:292 or .A:294 or .A:306 or .A:307; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE165
3.644
GLY166
3.638
LYS167
3.610
GLY168
3.517
SER169
4.962
PHE170
3.583
GLY171
3.159
GLN172
3.868
VAL173
3.529
ALA186
3.999
LYS188
3.084
GLU203
4.791
VAL222
3.909
|
|||||
| Ligand Name: N-methyl-N-phenyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine | Ligand Info | |||||
| Structure Description | Crystal Structure of DYRK1A with small molecule inhibitor | PDB:6S1I | ||||
| Method | X-ray diffraction | Resolution | 2.38 Å | Mutation | No | [19] |
| PDB Sequence |
VYNDGYDDDN
144 YDYIVKNGEK154 WMDRYEIDSL164 IGKGSFGQVV174 KAYDRVEQEW184 VAIKIIKNKK 194 AFLNQAQIEV204 RLLELMNKHD214 TEMKYYIVHL224 KRHFMFRNHL234 CLVFEMLSYN 244 LYDLLRNTNF254 RGVSLNLTRK264 FAQQMCTALL274 FLATPELSII284 HCDLKPENIL 294 LCNPKRSAIK304 IVDFGSSCQL314 GQRIYQIQSR325 FYRSPEVLLG335 MPYDLAIDMW 345 SLGCILVEMH355 TGEPLFSGAN365 EVDQMNKIVE375 VLGIPPAHIL385 DQAPKARKFF 395 EKLPDGTWNL405 KKTKDGKREY415 KPPGTRKLHN425 ILGVETGGPG435 GRRAGESGHT 445 VADYLKFKDL455 ILRMLDYDPK465 TRIQPYYALQ475 HSFFKK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KR8 or .KR82 or .KR83 or :3KR8;style chemicals stick;color identity;select .A:165 or .A:166 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:243 or .A:244 or .A:292 or .A:294 or .A:306 or .A:307; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (5Z)-5-(3-ethoxy-4-hydroxybenzylidene)-2-sulfanyl-1,3-thiazol-4(5H)-one | Ligand Info | |||||
| Structure Description | Crystal structure of DYRK1A in complex with RD0392 | PDB:7FHS | ||||
| Method | X-ray diffraction | Resolution | 2.42 Å | Mutation | No | [20] |
| PDB Sequence |
KVYNDGYDDD
143 NYDYIVKNGE153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK 193 KAFLNQAQIE203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY 243 NLYDLLRNTN253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI 293 LLCNPKRSAI303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM 344 WSLGCILVEM354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF 394 FEKLPDGTWN404 LKKTEYKPPG419 TRKLHNILGV429 ETGGPGGRRA439 GESGHTVADY 449 LKFKDLILRM459 LDYDPKTRIQ469 PYYALQHSFF479 KK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4VZ or .4VZ2 or .4VZ3 or :34VZ;style chemicals stick;color identity;select .A:165 or .A:166 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:294 or .A:306 or .A:307 or .A:308; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-Pyridin-4-yl-3-[3-(trifluoromethyloxy)phenyl]imidazo[1,2-b]pyridazine | Ligand Info | |||||
| Structure Description | Crystal Structure of DYRK1A with small molecule inhibitor | PDB:6S11 | ||||
| Method | X-ray diffraction | Resolution | 2.44 Å | Mutation | No | [21] |
| PDB Sequence |
KVYNDGYDDD
143 NYDYIVKNGE153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK 193 KAFLNQAQIE203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY 243 NLYDLLRNTN253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI 293 LLCNPKRSAI303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM 344 WSLGCILVEM354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF 394 FEKLPDGTWN404 LKKTKREYKP417 PGTRKLHNIL427 GVETGGPGGR437 RAGESGHTVA 447 DYLKFKDLIL457 RMLDYDPKTR467 IQPYYALQHS477 FFK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KQE or .KQE2 or .KQE3 or :3KQE;style chemicals stick;color identity;select .A:165 or .A:166 or .A:167 or .A:168 or .A:170 or .A:171 or .A:172 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:243 or .A:244 or .A:247 or .A:294 or .A:306 or .A:307; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE165
3.426
GLY166
3.013
LYS167
3.175
GLY168
3.763
PHE170
3.605
GLY171
4.989
GLN172
4.680
VAL173
3.371
ALA186
3.512
LYS188
3.108
GLU203
3.578
VAL222
4.015
|
|||||
| Ligand Name: 10-Iodo-11h-Indolo[3,2-C]quinoline-6-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of DYRK1A in complex with 10-Iodo-substituted 11H-indolo[3,2-c]quinoline-6-carboxylic acid inhibitor 5j | PDB:4YLJ | ||||
| Method | X-ray diffraction | Resolution | 2.58 Å | Mutation | No | [16] |
| PDB Sequence |
VYNDGYDDDN
144 YDYIVKNGEK154 WMDRYEIDSL164 IGKGSFGQVV174 KAYDRVEQEW184 VAIKIIKNKK 194 AFLNQAQIEV204 RLLELMNKHD214 TEMKYYIVHL224 KRHFMFRNHL234 CLVFEMLSYN 244 LYDLLRNTNF254 RGVSLNLTRK264 FAQQMCTALL274 FLATPELSII284 HCDLKPENIL 294 LCNPKRSAIK304 IVDFGSSCQL314 GQRIYQIQSR325 FYRSPEVLLG335 MPYDLAIDMW 345 SLGCILVEMH355 TGEPLFSGAN365 EVDQMNKIVE375 VLGIPPAHIL385 DQAPKARKFF 395 EKLPDGTWNL405 KKTKDGKREY415 KPPGTRKLHN425 ILGVETGGPG435 GRRAGESGHT 445 VADYLKFKDL455 ILRMLDYDPK465 TRIQPYYALQ475 HSFFKK
|
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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 .4E1 or .4E12 or .4E13 or :34E1;style chemicals stick;color identity;select .A:165 or .A:166 or .A:167 or .A:168 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:294 or .A:306 or .A:307; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (5~{Z})-5-[(3-ethynyl-4-methoxy-phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one | Ligand Info | |||||
| Structure Description | Crystal structure of DYRK1A in complex with RD0448 | PDB:7FHT | ||||
| Method | X-ray diffraction | Resolution | 2.68 Å | Mutation | No | [20] |
| PDB Sequence |
KVYNDGYDDD
143 NYDYIVKNGE153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK 193 KAFLNQAQIE203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY 243 NLYDLLRNTN253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI 293 LLCNPKRSAI303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM 344 WSLGCILVEM354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF 394 FEKLPDGTWN404 LKKTEYKPPG419 TRKLHNILGV429 ETGGPGGRRA439 GESGHTVADY 449 LKFKDLILRM459 LDYDPKTRIQ469 PYYALQHSFF479 KK
|
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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 .4WD or .4WD2 or .4WD3 or :34WD;style chemicals stick;color identity;select .A:165 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:294 or .A:306 or .A:307 or .A:308; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-chloranyl-5~{H}-cyclohepta[b]indol-10-one | Ligand Info | |||||
| Structure Description | Crystal structure of DYRK1A complexed with KuFal319 (compound 11) | PDB:6T6A | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [22] |
| PDB Sequence |
VYNDGYDDDN
144 YDYIVKNGEK154 WMDRYEIDSL164 IGKGSFGQVV174 KAYDRVEQEW184 VAIKIIKNKK 194 AFLNQAQIEV204 RLLELMNKHD214 TEMKYYIVHL224 KRHFMFRNHL234 CLVFEMLSYN 244 LYDLLRNTNF254 RGVSLNLTRK264 FAQQMCTALL274 FLATPELSII284 HCDLKPENIL 294 LCNPKRSAIK304 IVDFGSSCQL314 GQRIYQIQSR325 FYRSPEVLLG335 MPYDLAIDMW 345 SLGCILVEMH355 TGEPLFSGAN365 EVDQMNKIVE375 VLGIPPAHIL385 DQAPKARKFF 395 EKLPDGTWNL405 KKTKDGKREY415 KPPGTRKLHN425 ILGVETGGPG435 GRRAGESGHT 445 VADYLKFKDL455 ILRMLDYDPK465 TRIQPYYALQ475 HSFFKK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MLW or .MLW2 or .MLW3 or :3MLW;style chemicals stick;color identity;select .A:165 or .A:166 or .A:167 or .A:170 or .A:173 or .A:186 or .A:188 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:292 or .A:294 or .A:306 or .A:307; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Methyl 4-Chloro-3-{[(2-Methoxy-7-Oxo-7,8-Dihydropyrido[2,3-D]pyrimidin-6-Yl)carbonyl]amino}benzoate | Ligand Info | |||||
| Structure Description | The crystal structure of DYRK1a with a bound pyrido[2,3-d]pyrimidine inhibitor | PDB:4MQ2 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [18] |
| PDB Sequence |
YNDGYDDDNY
145 DYIVKNGEKW155 MDRYEIDSLI165 GKGSFGQVVK175 AYDRVEQEWV185 AIKIIKNKKA 195 FLNQAQIEVR205 LLELMNKHDT215 EMKYYIVHLK225 RHFMFRNHLC235 LVFEMLSYNL 245 YDLLRNTNFR255 GVSLNLTRKF265 AQQMCTALLF275 LATPELSIIH285 CDLKPENILL 295 CNPKRSAIKI305 VDFGSSCQLG315 QRIYQIQSRF326 YRSPEVLLGM336 PYDLAIDMWS 346 LGCILVEMHT356 GEPLFSGANE366 VDQMNKIVEV376 LGIPPAHILD386 QAPKARKFFE 396 KLPDGTWNLK406 KTKKREYKPP418 GTRKLHNILG428 VETGGPGGRR438 AGESGHTVAD 448 YLKFKDLILR458 MLDYDPKTRI468 QPYYALQHSF478 FKK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2C4 or .2C42 or .2C43 or :32C4;style chemicals stick;color identity;select .A:165 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:243 or .A:292 or .A:294 or .A:306 or .A:307; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1-Chloro-7-Methoxy-9h-Beta-Carbolin-9-Yl)acetonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of DYRK1A with harmine-derivatized AnnH-75 inhibitor | PDB:4YU2 | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [23] |
| PDB Sequence |
KVYNDGYDDD
143 NYDYIVKNGE153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK 193 KAFLNQAQIE203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY 243 NLYDLLRNTN253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI 293 LLCNPKRSAI303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM 344 WSLGCILVEM354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF 394 FEKLPDGTWN404 LKKTKDGKRE414 YKPPGTRKLH424 NILGVETGGP434 GGRRAGESGH 444 TVADYLKFKD454 LILRMLDYDP464 KTRIQPYYAL474 QHSFFKKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4H5 or .4H52 or .4H53 or :34H5;style chemicals stick;color identity;select .A:165 or .A:166 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:292 or .A:294 or .A:306 or .A:307; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 8-Cyclopropyl-2-pyridin-3-yl-[1,3]thiazolo[5,4-f]quinazolin-9-one | Ligand Info | |||||
| Structure Description | Crystal structure of DYRK1A complexed with FC162 inhibitor | PDB:6QU2 | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [24] |
| PDB Sequence |
KVYNDGYDDD
143 NYDYIVKNGE153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK 193 KAFLNQAQIE203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY 243 NLYDLLRNTN253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI 293 LLCNPKRSAI303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM 344 WSLGCILVEM354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF 394 FEKLPDGTWN404 LKKTKDGKRE414 YKPPGTRKLH424 NILGVETGGP434 GGRRAGESGH 444 TVADYLKFKD454 LILRMLDYDP464 KTRIQPYYAL474 QHSFFKKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JHW or .JHW2 or .JHW3 or :3JHW;style chemicals stick;color identity;select .A:165 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:243 or .A:292 or .A:294 or .A:306 or .A:307; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(7-methoxy-1-methyl-9H-beta-carbolin-9-yl)butanamide | Ligand Info | |||||
| Structure Description | DYRK1A bound to a harmine derivative | PDB:6UWY | ||||
| Method | X-ray diffraction | Resolution | 2.95 Å | Mutation | No | [25] |
| PDB Sequence |
VYNDGYDDDN
144 YDYIVKNGEK154 WMDRYEIDSL164 IGKGSFGQVV174 KAYDRVEQEW184 VAIKIIKNKK 194 AFLNQAQIEV204 RLLELMNKHD214 TEMKYYIVHL224 KRHFMFRNHL234 CLVFEMLSYN 244 LYDLLRNTNF254 RGVSLNLTRK264 FAQQMCTALL274 FLATPELSII284 HCDLKPENIL 294 LCNPKRSAIK304 IVDFGSSCQL314 GQRIYQIQSR325 FYRSPEVLLG335 MPYDLAIDMW 345 SLGCILVEMH355 TGEPLFSGAN365 EVDQMNKIVE375 VLGIPPAHIL385 DQAPKARKFF 395 EKLPDGTWNL405 KKTKDGKREY415 KPPGTRKLHN425 ILGVETGGPG435 GRRAGESGHT 445 VADYLKFKDL455 ILRMLDYDPK465 TRIQPYYALQ475 HSFFKK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QKG or .QKG2 or .QKG3 or :3QKG;style chemicals stick;color identity;select .A:165 or .A:166 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:243 or .A:244 or .A:247 or .A:291 or .A:292 or .A:294 or .A:306 or .A:307 or .A:308; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE165
3.414
GLY166
4.028
PHE170
2.910
VAL173
3.196
ALA186
3.630
LYS188
2.982
GLU203
2.995
VAL222
3.138
PHE238
2.921
GLU239
2.341
MET240
2.770
|
|||||
| Ligand Name: 4-ethyl-N-{4-[1-(oxan-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]pyridin-2-yl}piperazine-1-carboxamide | Ligand Info | |||||
| Structure Description | DYRK1A Kinase Domain in Complex with a 6-azaindole Derivative, GNF2133. | PDB:6UIP | ||||
| Method | X-ray diffraction | Resolution | 3.70 Å | Mutation | No | [26] |
| PDB Sequence |
KERKVYNDGY
140 DDDNYDYIVK150 NGEKWMDRYE160 IDSLIGKGSF170 GQVVKAYDRV180 EQEWVAIKII 190 KNKKAFLNQA200 QIEVRLLELM210 NKHDTEMKYY220 IVHLKRHFMF230 RNHLCLVFEM 240 LSYNLYDLLR250 NTNFRGVSLN260 LTRKFAQQMC270 TALLFLATPE280 LSIIHCDLKP 290 ENILLCNPKR300 SAIKIVDFGS310 SCQLGQRIYQ320 IQSRFYRSPE331 VLLGMPYDLA 341 IDMWSLGCIL351 VEMHTGEPLF361 SGANEVDQMN371 KIVEVLGIPP381 AHILDQAPKA 391 RKFFEKLPDG401 TWNLKKTREY415 KPPGTRKLHN425 ILGVETGGPG435 GRRAGESGHT 445 VADYLKFKDL455 ILRMLDYDPK465 TRIQPYYALQ475 HSFF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Q8J or .Q8J2 or .Q8J3 or :3Q8J;style chemicals stick;color identity;select .A:165 or .A:166 or .A:167 or .A:170 or .A:173 or .A:175 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:243 or .A:291 or .A:292 or .A:294 or .A:306 or .A:307; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE165
3.478
GLY166
4.385
LYS167
3.775
PHE170
3.710
VAL173
3.842
LYS175
4.509
ALA186
3.564
LYS188
3.123
GLU203
4.320
VAL222
4.756
PHE238
3.922
|
|||||
| Ligand Name: 8-Methoxy-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4-amine | Ligand Info | |||||
| Structure Description | Crystal structure of human DYRK1A in complex with compound 14 | PDB:6A1F | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [27] |
| PDB Sequence |
KVYNDGYDDD
143 NYDYIVKNGE153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK 193 KAFLNQAQIE203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY 243 NLYDLLRNTN253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI 293 LLCNPKRSAI303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM 344 WSLGCILVEM354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF 394 FEKLPDGTWN404 LKKTKEYKPP418 GTRKLHNILG428 VETGGPGGRR438 AGESGHTVAD 448 YLKFKDLILR458 MLDYDPKTRI468 QPYYALQHSF478 FKKTA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9OF or .9OF2 or .9OF3 or :39OF;style chemicals stick;color identity;select .A:165 or .A:166 or .A:167 or .A:168 or .A:170 or .A:173 or .A:186 or .A:188 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:294 or .A:306; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5,5-Dimethyl-8-[1-(piperidin-4-yl)ethenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine | Ligand Info | |||||
| Structure Description | Crystal structure of human DYRK1A in complex with compound 32 | PDB:6A1G | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [27] |
| PDB Sequence |
KVYNDGYDDD
143 NYDYIVKNGE153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK 193 KAFLNQAQIE203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY 243 NLYDLLRNTN253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI 293 LLCNRSAIKI305 VDFGSSCQLG315 QRIYQIQSRF326 YRSPEVLLGM336 PYDLAIDMWS 346 LGCILVEMHT356 GEPLFSGANE366 VDQMNKIVEV376 LGIPPAHILD386 QAPKARKFFE 396 KLPDGTWNLK406 EYKPPGTRKL423 HNILGVETGG433 PGGRRAGESG443 HTVADYLKFK 453 DLILRMLDYD463 PKTRIQPYYA473 LQHSFFK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9OL or .9OL2 or .9OL3 or :39OL;style chemicals stick;color identity;select .A:165 or .A:166 or .A:167 or .A:168 or .A:170 or .A:173 or .A:186 or .A:188 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:291 or .A:294 or .A:306; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-azanyl-2-methyl-6-pyridin-3-yl-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile | Ligand Info | |||||
| Structure Description | Structure of DYRK1A in complex with compound 16 | PDB:7A5D | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [3] |
| PDB Sequence |
MIVKNGEKWM
156 DRYEIDSLIG166 KGSFGQVVKA176 YDRVEQEWVA186 IKIIKNKKAF196 LNQAQIEVRL 206 LELMNKHDTE216 MKYYIVHLKR226 HFMFRNHLCL236 VFEMLSYNLY246 DLLRNTNFRG 256 VSLNLTRKFA266 QQMCTALLFL276 ATPELSIIHC286 DLKPENILLC296 NPKRSAIKIV 306 DFGSSCQLGQ316 RIYQIQSRFY327 RSPEVLLGMP337 YDLAIDMWSL347 GCILVEMHTG 357 EPLFSGANEV367 DQMNKIVEVL377 GIPPAHILDQ387 APKARKFFEK397 LPDGTWNLKK 407 TKDYKPPGTR421 KLHNILGVET431 GGPGGRRAGE441 SGHTVADYLK451 FKDLILRMLD 461 YDPKTRIQPY471 YALQHSFFKK481
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QYW or .QYW2 or .QYW3 or :3QYW;style chemicals stick;color identity;select .A:165 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:292 or .A:294 or .A:306 or .A:307; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(4-methoxyphenyl)-1H-pyrazol-5-amine | Ligand Info | |||||
| Structure Description | Structure of DYRK1A in complex with compound 4 | PDB:7A4Z | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [3] |
| PDB Sequence |
MIVKNGEKWM
156 DRYEIDSLIG166 KGSFGQVVKA176 YDRVEQEWVA186 IKIIKNKKAF196 LNQAQIEVRL 206 LELMNKHDTE216 MKYYIVHLKR226 HFMFRNHLCL236 VFEMLSYNLY246 DLLRNTNFRG 256 VSLNLTRKFA266 QQMCTALLFL276 ATPELSIIHC286 DLKPENILLC296 NPKRSAIKIV 306 DFGSSCQLGQ316 RIYQIQSRFY327 RSPEVLLGMP337 YDLAIDMWSL347 GCILVEMHTG 357 EPLFSGANEV367 DQMNKIVEVL377 GIPPAHILDQ387 APKARKFFEK397 LPDGTWNLKK 407 TKDYKPPGTR421 KLHNILGVET431 GGPGGRRAGE441 SGHTVADYLK451 FKDLILRMLD 461 YDPKTRIQPY471 YALQHSFFKK481
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6SD or .6SD2 or .6SD3 or :36SD;style chemicals stick;color identity;select .A:165 or .A:173 or .A:186 or .A:188 or .A:203 or .A:207 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:294 or .A:306 or .A:307 or .A:308; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Azanyl-6-bromanyl-7-methyl-pyrrolo[2,3-d]pyrimidine-5-carbonitrile | Ligand Info | |||||
| Structure Description | Structure of DYRK1A in complex with compound 5 | PDB:7A51 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [3] |
| PDB Sequence |
MIVKNGEKWM
156 DRYEIDSLIG166 KGSFGQVVKA176 YDRVEQEWVA186 IKIIKNKKAF196 LNQAQIEVRL 206 LELMNKHDTE216 MKYYIVHLKR226 HFMFRNHLCL236 VFEMLSYNLY246 DLLRNTNFRG 256 VSLNLTRKFA266 QQMCTALLFL276 ATPELSIIHC286 DLKPENILLC296 NPKRSAIKIV 306 DFGSSCQLGQ316 RIYQIQSRFY327 RSPEVLLGMP337 YDLAIDMWSL347 GCILVEMHTG 357 EPLFSGANEV367 DQMNKIVEVL377 GIPPAHILDQ387 APKARKFFEK397 LPDGTWNLKK 407 TKDYKPPGTR421 KLHNILGVET431 GGPGGRRAGE441 SGHTVADYLK451 FKDLILRMLD 461 YDPKTRIQPY471 YALQHSFFKK481
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QYK or .QYK2 or .QYK3 or :3QYK;style chemicals stick;color identity;select .A:165 or .A:166 or .A:173 or .A:186 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:294 or .A:306 or .A:307; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[2-methyl-3-[(2~{R})-2-pyridin-2-yloxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine | Ligand Info | |||||
| Structure Description | Structure of DYRK1A in complex with compound 54 | PDB:7AKA | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [28] |
| PDB Sequence |
PRGHMIVKNG
152 EKWMDRYEID162 SLIGKGSFGQ172 VVKAYDRVEQ182 EWVAIKIIKN192 KKAFLNQAQI 202 EVRLLELMNK212 HDTEMKYYIV222 HLKRHFMFRN232 HLCLVFEMLS242 YNLYDLLRNT 252 NFRGVSLNLT262 RKFAQQMCTA272 LLFLATPELS282 IIHCDLKPEN292 ILLCNPKRSA 302 IKIVDFGSSC312 QLGQRIYQIQ323 SRFYRSPEVL333 LGMPYDLAID343 MWSLGCILVE 353 MHTGEPLFSG363 ANEVDQMNKI373 VEVLGIPPAH383 ILDQAPKARK393 FFEKLPDGTW 403 NLKKYKPPGT420 RKLHNILGVE430 TGGPGGRRAG440 ESGHTVADYL450 KFKDLILRML 460 DYDPKTRIQP470 YYALQHSFFK480 K
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RK2 or .RK22 or .RK23 or :3RK2;style chemicals stick;color identity;select .A:165 or .A:166 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:207 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:291 or .A:292 or .A:294 or .A:306 or .A:307 or .A:308; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE165
3.145
GLY166
4.408
PHE170
3.623
VAL173
4.230
ALA186
3.692
LYS188
2.997
GLU203
2.921
LEU207
4.706
VAL222
4.092
PHE238
3.258
|
|||||
| Ligand Name: 4-(1-Benzofuran-5-yl)pyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of DYRK1A in complex with compound 25 | PDB:7AJ8 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [28] |
| PDB Sequence |
IVKNGEKWMD
157 RYEIDSLIGK167 GSFGQVVKAY177 DRVEQEWVAI187 KIIKNKKAFL197 NQAQIEVRLL 207 ELMNKHDTEM217 KYYIVHLKRH227 FMFRNHLCLV237 FEMLSYNLYD247 LLRNTNFRGV 257 SLNLTRKFAQ267 QMCTALLFLA277 TPELSIIHCD287 LKPENILLCN297 PKRSAIKIVD 307 FGSSCQLGQR317 IYQIQSRFYR328 SPEVLLGMPY338 DLAIDMWSLG348 CILVEMHTGE 358 PLFSGANEVD368 QMNKIVEVLG378 IPPAHILDQA388 PKARKFFEKL398 PDGTWNLKKT 408 KDYKPPGTRK422 LHNILGVETG432 GPGGRRAGES442 GHTVADYLKF452 KDLILRMLDY 462 DPKTRIQPYY472 ALQHSFFKK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RJ8 or .RJ82 or .RJ83 or :3RJ8;style chemicals stick;color identity;select .A:165 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:207 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:294 or .A:306 or .A:307 or .A:308; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(1-Benzofuran-5-yl)pyridine-2,6-diamine | Ligand Info | |||||
| Structure Description | Structure of DYRK1A in complex with compound 10 | PDB:7AJ5 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [28] |
| PDB Sequence |
VKNGEKWMDR
158 YEIDSLIGKG168 SFGQVVKAYD178 RVEQEWVAIK188 IIKNKKAFLN198 QAQIEVRLLE 208 LMNKHDTEMK218 YYIVHLKRHF228 MFRNHLCLVF238 EMLSYNLYDL248 LRNTNFRGVS 258 LNLTRKFAQQ268 MCTALLFLAT278 PELSIIHCDL288 KPENILLCNP298 KRSAIKIVDF 308 GSSCQLGQRI318 YQIQSRFYRS329 PEVLLGMPYD339 LAIDMWSLGC349 ILVEMHTGEP 359 LFSGANEVDQ369 MNKIVEVLGI379 PPAHILDQAP389 KARKFFEKLP399 DGTWNLKKTK 409 DGYKPPGTRK422 LHNILGVETG432 GPGGRRAGES442 GHTVADYLKF452 KDLILRMLDY 462 DPKTRIQPYY472 ALQHSFFKK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RHW or .RHW2 or .RHW3 or :3RHW;style chemicals stick;color identity;select .A:165 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:207 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:294 or .A:306 or .A:307 or .A:308; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(2,3-Dimethyl-1-benzofuran-5-yl)pyridine-2,6-diamine | Ligand Info | |||||
| Structure Description | Structure of DYRK1A in complex with compound 50 | PDB:7AKL | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [28] |
| PDB Sequence |
IVKNGEKWMD
157 RYEIDSLIGK167 GSFGQVVKAY177 DRVEQEWVAI187 KIIKNKKAFL197 NQAQIEVRLL 207 ELMNKHDTEM217 KYYIVHLKRH227 FMFRNHLCLV237 FEMLSYNLYD247 LLRNTNFRGV 257 SLNLTRKFAQ267 QMCTALLFLA277 TPELSIIHCD287 LKPENILLCN297 PKRSAIKIVD 307 FGSSCQLGQR317 IYQIQSRFYR328 SPEVLLGMPY338 DLAIDMWSLG348 CILVEMHTGE 358 PLFSGANEVD368 QMNKIVEVLG378 IPPAHILDQA388 PKARKFFEKL398 PDGTWNLKKT 408 KDYKPPGTRK422 LHNILGVETG432 GPGGRRAGES442 GHTVADYLKF452 KDLILRMLDY 462 DPKTRIQPYY472 ALQHSFFKK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RK5 or .RK52 or .RK53 or :3RK5;style chemicals stick;color identity;select .A:165 or .A:166 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:207 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:294 or .A:306 or .A:307 or .A:308; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(4-Chloranyl-3-methoxy-phenyl)pyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of DYRK1A in complex with compound 5 | PDB:7AJ4 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [28] |
| PDB Sequence |
VKNGEKWMDR
158 YEIDSLIGKG168 SFGQVVKAYD178 RVEQEWVAIK188 IIKNKKAFLN198 QAQIEVRLLE 208 LMNKHDTEMK218 YYIVHLKRHF228 MFRNHLCLVF238 EMLSYNLYDL248 LRNTNFRGVS 258 LNLTRKFAQQ268 MCTALLFLAT278 PELSIIHCDL288 KPENILLCNP298 KRSAIKIVDF 308 GSSCQLGQRI318 YQIQSRFYRS329 PEVLLGMPYD339 LAIDMWSLGC349 ILVEMHTGEP 359 LFSGANEVDQ369 MNKIVEVLGI379 PPAHILDQAP389 KARKFFEKLP399 DGTWNLKKTK 409 DYKPPGTRKL423 HNILGVETGG433 PGGRRAGESG443 HTVADYLKFK453 DLILRMLDYD 463 PKTRIQPYYA473 LQHSFFKK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RHZ or .RHZ2 or .RHZ3 or :3RHZ;style chemicals stick;color identity;select .A:165 or .A:166 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:207 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:294 or .A:306 or .A:307 or .A:308; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(2,3-Dibutylimidazo[4,5-b]pyridin-5-yl)pyridine-2,6-diamine | Ligand Info | |||||
| Structure Description | Structure of DYRK1A in complex with compound 38 | PDB:7AJV | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [28] |
| PDB Sequence |
RGHMIVKNGE
153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK193 KAFLNQAQIE 203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY243 NLYDLLRNTN 253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI293 LLCNPKRSAI 303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM344 WSLGCILVEM 354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF394 FEKLPDGTWN 404 LKKTKEYKPP418 GTRKLHNILG428 VETGGPGGRR438 AGESGHTVAD448 YLKFKDLILR 458 MLDYDPKTRI468 QPYYALQHSF478 FKK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RKK or .RKK2 or .RKK3 or :3RKK;style chemicals stick;color identity;select .A:165 or .A:166 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:207 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:294 or .A:306 or .A:307 or .A:308; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(4-Methoxyphenyl)pyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of DYRK1A in complex with compound 3 | PDB:7AJ2 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [28] |
| PDB Sequence |
IVKNGEKWMD
157 RYEIDSLIGK167 GSFGQVVKAY177 DRVEQEWVAI187 KIIKNKKAFL197 NQAQIEVRLL 207 ELMNKHDTEM217 KYYIVHLKRH227 FMFRNHLCLV237 FEMLSYNLYD247 LLRNTNFRGV 257 SLNLTRKFAQ267 QMCTALLFLA277 TPELSIIHCD287 LKPENILLCN297 PKRSAIKIVD 307 FGSSCQLGQR317 IYQIQSRFYR328 SPEVLLGMPY338 DLAIDMWSLG348 CILVEMHTGE 358 PLFSGANEVD368 QMNKIVEVLG378 IPPAHILDQA388 PKARKFFEKL398 PDGTWNLKKT 408 KDYKPPGTRK422 LHNILGVETG432 GPGGRRAGES442 GHTVADYLKF452 KDLILRMLDY 462 DPKTRIQPYY472 ALQHSFFKK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RJ5 or .RJ52 or .RJ53 or :3RJ5;style chemicals stick;color identity;select .A:165 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:294 or .A:306 or .A:307; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[2-Methyl-3-(2-pyridin-2-yloxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine | Ligand Info | |||||
| Structure Description | Structure of DYRK1A in complex with compound 53 | PDB:7AK2 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [28] |
| PDB Sequence |
RGHMIVKNGE
153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK193 KAFLNQAQIE 203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY243 NLYDLLRNTN 253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI293 LLCNPKRSAI 303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM344 WSLGCILVEM 354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF394 FEKLPDGTWN 404 LKKTKDEYKP417 PGTRKLHNIL427 GVETGGPGGR437 RAGESGHTVA447 DYLKFKDLIL 457 RMLDYDPKTR467 IQPYYALQHS477 FFKK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RHH or .RHH2 or .RHH3 or :3RHH;style chemicals stick;color identity;select .A:165 or .A:166 or .A:167 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:207 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:291 or .A:292 or .A:294 or .A:306 or .A:307 or .A:308; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE165
3.461
GLY166
4.110
LYS167
3.735
PHE170
3.535
VAL173
4.145
ALA186
3.551
LYS188
2.949
GLU203
2.746
LEU207
4.855
VAL222
3.899
PHE238
3.213
|
|||||
| Ligand Name: 4-[2-methyl-4-(thiophen-3-ylmethoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]pyridin-2-amine | Ligand Info | |||||
| Structure Description | tructure of DYRK1A in complex with compound 24 | PDB:7A5L | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [3] |
| PDB Sequence |
MIVKNGEKWM
156 DRYEIDSLIG166 KGSFGQVVKA176 YDRVEQEWVA186 IKIIKNKKAF196 LNQAQIEVRL 206 LELMNKHDTE216 MKYYIVHLKR226 HFMFRNHLCL236 VFEMLSYNLY246 DLLRNTNFRG 256 VSLNLTRKFA266 QQMCTALLFL276 ATPELSIIHC286 DLKPENILLC296 NPKRSAIKIV 306 DFGSSCQLGQ316 RIYQIQSRFY327 RSPEVLLGMP337 YDLAIDMWSL347 GCILVEMHTG 357 EPLFSGANEV367 DQMNKIVEVL377 GIPPAHILDQ387 APKARKFFEK397 LPDGTWNLKK 407 TKDYKPPGTR421 KLHNILGVET431 GGPGGRRAGE441 SGHTVADYLK451 FKDLILRMLD 461 YDPKTRIQPY471 YALQHSFFKK481
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QZW or .QZW2 or .QZW3 or :3QZW;style chemicals stick;color identity;select .A:165 or .A:166 or .A:167 or .A:168 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:294 or .A:306 or .A:307 or .A:308; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[4-(1-Benzofuran-5-yl)pyridin-2-yl]piperazine | Ligand Info | |||||
| Structure Description | Structure of DYRK1A in complex with compound 28 | PDB:7AJA | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [28] |
| PDB Sequence |
IVKNGEKWMD
157 RYEIDSLIGK167 GSFGQVVKAY177 DRVEQEWVAI187 KIIKNKKAFL197 NQAQIEVRLL 207 ELMNKHDTEM217 KYYIVHLKRH227 FMFRNHLCLV237 FEMLSYNLYD247 LLRNTNFRGV 257 SLNLTRKFAQ267 QMCTALLFLA277 TPELSIIHCD287 LKPENILLCN297 PKRSAIKIVD 307 FGSSCQLGQR317 IYQIQSRFYR328 SPEVLLGMPY338 DLAIDMWSLG348 CILVEMHTGE 358 PLFSGANEVD368 QMNKIVEVLG378 IPPAHILDQA388 PKARKFFEKL398 PDGTWNLKKT 408 KDYKPPGTRK422 LHNILGVETG432 GPGGRRAGES442 GHTVADYLKF452 KDLILRMLDY 462 DPKTRIQPYY472 ALQHSFFKK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RJ2 or .RJ22 or .RJ23 or :3RJ2;style chemicals stick;color identity;select .A:165 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:292 or .A:294 or .A:306 or .A:307; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(5-Methyl-furan-2-ylmethylene)-1,3-dihydro-indol-2-one | Ligand Info | |||||
| Structure Description | Structure of DYRK1A in complex with compound 7 | PDB:7A53 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [3] |
| PDB Sequence |
PRGHMIVKNG
152 EKWMDRYEID162 SLIGKGSFGQ172 VVKAYDRVEQ182 EWVAIKIIKN192 KKAFLNQAQI 202 EVRLLELMNK212 HDTEMKYYIV222 HLKRHFMFRN232 HLCLVFEMLS242 YNLYDLLRNT 252 NFRGVSLNLT262 RKFAQQMCTA272 LLFLATPELS282 IIHCDLKPEN292 ILLCNPKRSA 302 IKIVDFGSSC312 QLGQRIYQIQ323 SRFYRSPEVL333 LGMPYDLAID343 MWSLGCILVE 353 MHTGEPLFSG363 ANEVDQMNKI373 VEVLGIPPAH383 ILDQAPKARK393 FFEKLPDGTW 403 NLKKTEYKPP418 GTRKLHNILG428 VETGGPGGRR438 AGESGHTVAD448 YLKFKDLILR 458 MLDYDPKTRI468 QPYYALQHSF478 FKK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QYZ or .QYZ2 or .QYZ3 or :3QYZ;style chemicals stick;color identity;select .A:165 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:292 or .A:294 or .A:306 or .A:307 or .A:308; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[2-methyl-3-[(2~{R})-2-phenoxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine | Ligand Info | |||||
| Structure Description | Structure of DYRK1A in complex with compound 51 | PDB:7AJY | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [28] |
| PDB Sequence |
RGHMIVKNGE
153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK193 KAFLNQAQIE 203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY243 NLYDLLRNTN 253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI293 LLCNPKRSAI 303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM344 WSLGCILVEM 354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF394 FEKLPDGTWN 404 LKKTKEYKPP418 GTRKLHNILG428 VETGGPGGRR438 AGESGHTVAD448 YLKFKDLILR 458 MLDYDPKTRI468 QPYYALQHSF478 FKK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RKZ or .RKZ2 or .RKZ3 or :3RKZ;style chemicals stick;color identity;select .A:165 or .A:166 or .A:167 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:207 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:243 or .A:244 or .A:291 or .A:292 or .A:294 or .A:306 or .A:307 or .A:308; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE165
3.760
GLY166
4.395
LYS167
3.930
PHE170
3.530
VAL173
4.118
ALA186
3.611
LYS188
2.925
GLU203
2.875
LEU207
4.933
VAL222
3.869
PHE238
3.156
GLU239
3.342
|
|||||
| Ligand Name: 4-[3-[(2~{S})-2-(6-bromanylpyridin-2-yl)oxypropyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine | Ligand Info | |||||
| Structure Description | Structure of DYRK1A in complex with compound 58 | PDB:7AKE | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [28] |
| PDB Sequence |
VPRGHMIVKN
151 GEKWMDRYEI161 DSLIGKGSFG171 QVVKAYDRVE181 QEWVAIKIIK191 NKKAFLNQAQ 201 IEVRLLELMN211 KHDMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY243 NLYDLLRNTN 253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI293 LLCNPKRSAI 303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM344 WSLGCILVEM 354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF394 FEKLPDGTWN 404 LKKTYKPPGT420 RKLHNILGVE430 TGGPGGRRAG440 ESGHTVADYL450 KFKDLILRML 460 DYDPKTRIQP470 YYALQHSFFK480 K
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RK8 or .RK82 or .RK83 or :3RK8;style chemicals stick;color identity;select .A:165 or .A:166 or .A:167 or .A:168 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:207 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:243 or .A:244 or .A:291 or .A:292 or .A:294 or .A:306 or .A:307 or .A:308; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE165
3.796
GLY166
4.000
LYS167
3.140
GLY168
4.184
PHE170
3.634
VAL173
4.090
ALA186
3.540
LYS188
3.192
GLU203
3.191
LEU207
4.593
VAL222
4.131
PHE238
3.339
|
|||||
| Ligand Name: 5-(2-azanylpyridin-4-yl)-~{N}-[[2,6-bis(fluoranyl)phenyl]methyl]-2-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine | Ligand Info | |||||
| Structure Description | Structure of DYRK1A in complex with compound 34 | PDB:7A5N | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [3] |
| PDB Sequence |
RGHMIVKNGE
153 KWMDRYEIDS163 LIGKGSFGQV173 VKAYDRVEQE183 WVAIKIIKNK193 KAFLNQAQIE 203 VRLLELMNKH213 DTEMKYYIVH223 LKRHFMFRNH233 LCLVFEMLSY243 NLYDLLRNTN 253 FRGVSLNLTR263 KFAQQMCTAL273 LFLATPELSI283 IHCDLKPENI293 LLCNPKRSAI 303 KIVDFGSSCQ313 LGQRIYQIQS324 RFYRSPEVLL334 GMPYDLAIDM344 WSLGCILVEM 354 HTGEPLFSGA364 NEVDQMNKIV374 EVLGIPPAHI384 LDQAPKARKF394 FEKLPDGTWN 404 LKKTKDEYKP417 PGTRKLHNIL427 GVETGGPGGR437 RAGESGHTVA447 DYLKFKDLIL 457 RMLDYDPKTR467 IQPYYALQHS477 FFKK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R05 or .R052 or .R053 or :3R05;style chemicals stick;color identity;select .A:165 or .A:166 or .A:167 or .A:168 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:291 or .A:292 or .A:294 or .A:306 or .A:307 or .A:308; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE165
3.600
GLY166
3.157
LYS167
3.640
GLY168
4.295
PHE170
3.604
VAL173
3.781
ALA186
3.562
LYS188
3.290
GLU203
3.056
VAL222
3.510
PHE238
3.200
|
|||||
| Ligand Name: 2-N-benzyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidine-2,4-diamine | Ligand Info | |||||
| Structure Description | Crystal structure of human DYRK1A in complex with ARN25068 | PDB:7OY6 | ||||
| Method | X-ray diffraction | Resolution | 2.38 Å | Mutation | No | [29] |
| PDB Sequence |
VYNDGYDDDN
144 YDYIVKNGEK154 WMDRYEIDSL164 IGKGSFGQVV174 KAYDRVEQEW184 VAIKIIKNKK 194 AFLNQAQIEV204 RLLELMNKHD214 TEMKYYIVHL224 KRHFMFRNHL234 CLVFEMLSYN 244 LYDLLRNTNF254 RGVSLNLTRK264 FAQQMCTALL274 FLATPELSII284 HCDLKPENIL 294 LCNPKRSAIK304 IVDFGSSCQL314 GQRIYQIQSR325 FYRSPEVLLG335 MPYDLAIDMW 345 SLGCILVEMH355 TGEPLFSGAN365 EVDQMNKIVE375 VLGIPPAHIL385 DQAPKARKFF 395 EKLPDGTWNL405 KKTREYKPPG419 TRKLHNILGV429 ETGGPGGRRA439 GESGHTVADY 449 LKFKDLILRM459 LDYDPKTRIQ469 PYYALQHSFF479 KK
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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 .39I or .39I2 or .39I3 or :339I;style chemicals stick;color identity;select .C:165 or .C:166 or .C:167 or .C:170 or .C:173 or .C:186 or .C:222 or .C:238 or .C:239 or .C:240 or .C:241 or .C:242 or .C:243 or .C:244 or .C:247 or .C:291 or .C:292 or .C:294 or .C:306 or .C:307; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE165
4.132
GLY166
3.573
LYS167
3.891
PHE170
3.797
VAL173
3.682
ALA186
3.795
VAL222
4.122
PHE238
3.672
GLU239
2.821
MET240
4.156
|
|||||
| Ligand Name: 4-[2-Methyl-3-(2-phenoxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine | Ligand Info | |||||
| Structure Description | Structure of DYRK1A in complex with compound 46 | PDB:7AJW | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [28] |
| PDB Sequence |
VKNGEKWMDR
158 YEIDSLIGKG168 SFGQVVKAYD178 RVEQEWVAIK188 IIKNKKAFLN198 QAQIEVRLLE 208 LMNKHDTEMK218 YYIVHLKRHF228 MFRNHLCLVF238 EMLSYNLYDL248 LRNTNFRGVS 258 LNLTRKFAQQ268 MCTALLFLAT278 PELSIIHCDL288 KPENILLCNP298 KRSAIKIVDF 308 GSSCQLGQRI318 YQIQSRFYRS329 PEVLLGMPYD339 LAIDMWSLGC349 ILVEMHTGEP 359 LFSGANEVDQ369 MNKIVEVLGI379 PPAHILDQAP389 KARKFFEKLP399 DGTWNLKKTK 409 DEYKPPGTRK422 LHNILGVETG432 GPGGRRAGES442 GHTVADYLKF452 KDLILRMLDY 462 DPKTRIQPYY472 ALQHSFFKK
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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 .RKQ or .RKQ2 or .RKQ3 or :3RKQ;style chemicals stick;color identity;select .A:165 or .A:166 or .A:167 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:207 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:291 or .A:292 or .A:294 or .A:306 or .A:307 or .A:308; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE165
3.283
GLY166
3.938
LYS167
3.764
PHE170
3.772
VAL173
4.054
ALA186
3.458
LYS188
3.319
GLU203
3.061
LEU207
4.708
VAL222
3.891
PHE238
3.240
|
|||||
| Ligand Name: 4-[3-[2-(6-Bromanylpyridin-2-yl)oxyethyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine | Ligand Info | |||||
| Structure Description | Structure of DYRK1A in complex with compound 56 | PDB:7AKB | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [28] |
| PDB Sequence |
PRGHMIVKNG
152 EKWMDRYEID162 SLIGKGSFGQ172 VVKAYDRVEQ182 EWVAIKIIKN192 KKAFLNQAQI 202 EVRLLELMNK212 HDTEMKYYIV222 HLKRHFMFRN232 HLCLVFEMLS242 YNLYDLLRNT 252 NFRGVSLNLT262 RKFAQQMCTA272 LLFLATPELS282 IIHCDLKPEN292 ILLCNPKRSA 302 IKIVDFGSSC312 QLGQRIYQIQ323 SRFYRSPEVL333 LGMPYDLAID343 MWSLGCILVE 353 MHTGEPLFSG363 ANEVDQMNKI373 VEVLGIPPAH383 ILDQAPKARK393 FFEKLPDGTW 403 NLKKYKPPGT420 RKLHNILGVE430 TGGPGGRRAG440 ESGHTVADYL450 KFKDLILRML 460 DYDPKTRIQP470 YYALQHSFFK480 K
|
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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 .RJZ or .RJZ2 or .RJZ3 or :3RJZ;style chemicals stick;color identity;select .A:165 or .A:166 or .A:167 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:207 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:291 or .A:292 or .A:294 or .A:306 or .A:307 or .A:308; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE165
3.615
GLY166
3.816
LYS167
3.249
PHE170
3.490
VAL173
3.929
ALA186
3.675
LYS188
3.303
GLU203
2.723
LEU207
4.788
VAL222
4.001
PHE238
3.173
|
|||||
| Ligand Name: 4-(3-Methylbenzimidazol-5-yl)pyridine-2,6-diamine | Ligand Info | |||||
| Structure Description | Structure of DYRK1A in complex with compound 16 | PDB:7AJ7 | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [28] |
| PDB Sequence |
VKNGEKWMDR
158 YEIDSLIGKG168 SFGQVVKAYD178 RVEQEWVAIK188 IIKNKKAFLN198 QAQIEVRLLE 208 LMNKHDTEMK218 YYIVHLKRHF228 MFRNHLCLVF238 EMLSYNLYDL248 LRNTNFRGVS 258 LNLTRKFAQQ268 MCTALLFLAT278 PELSIIHCDL288 KPENILLCNP298 KRSAIKIVDF 308 GSSCQLGQRI318 YQIQSRFYRS329 PEVLLGMPYD339 LAIDMWSLGC349 ILVEMHTGEP 359 LFSGANEVDQ369 MNKIVEVLGI379 PPAHILDQAP389 KARKFFEKLP399 DGTWNLKKTK 409 DYKPPGTRKL423 HNILGVETGG433 PGGRRAGESG443 HTVADYLKFK453 DLILRMLDYD 463 PKTRIQPYYA473 LQHSFFKK
|
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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 .RHT or .RHT2 or .RHT3 or :3RHT;style chemicals stick;color identity;select .A:165 or .A:166 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:207 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:294 or .A:306 or .A:307 or .A:308; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 7-Chlorothieno[3,2-c]pyridin-4-amine | Ligand Info | |||||
| Structure Description | Structure of DYRK1A in complex with compound 2 | PDB:7A4S | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [3] |
| PDB Sequence |
VKNGEKWMDR
158 YEIDSLIGKG168 SFGQVVKAYD178 RVEQEWVAIK188 IIKNKKAFLN198 QAQIEVRLLE 208 LMNKHDTEMK218 YYIVHLKRHF228 MFRNHLCLVF238 EMLSYNLYDL248 LRNTNFRGVS 258 LNLTRKFAQQ268 MCTALLFLAT278 PELSIIHCDL288 KPENILLCNP298 KRSAIKIVDF 308 GSSCQLGQRI318 YQIQSRFYRS329 PEVLLGMPYD339 LAIDMWSLGC349 ILVEMHTGEP 359 LFSGANEVDQ369 MNKIVEVLGI379 PPAHILDQAP389 KARKFFEKLP399 DGTWNLKKTK 409 DREYKPPGTR421 KLHNILGVET431 GGPGGRRAGE441 SGHTVADYLK451 FKDLILRMLD 461 YDPKTRIQPY471 YALQHSFFKK481
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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 .QYE or .QYE2 or .QYE3 or :3QYE;style chemicals stick;color identity;select .A:165 or .A:173 or .A:186 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:294 or .A:306; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 7-Deazaguanine | Ligand Info | |||||
| Structure Description | Structure of DYRK1A in complex with compound 1 | PDB:7A4R | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [3] |
| PDB Sequence |
VPRGHMIVKN
151 GEKWMDRYEI161 DSLIGKGSFG171 QVVKAYDRVE181 QEWVAIKIIK191 NKKAFLNQAQ 201 IEVRLLELMN211 KHDTEMKYYI221 VHLKRHFMFR231 NHLCLVFEML241 SYNLYDLLRN 251 TNFRGVSLNL261 TRKFAQQMCT271 ALLFLATPEL281 SIIHCDLKPE291 NILLCNPKRS 301 AIKIVDFGSS311 CQLGQRIYQI322 QSRFYRSPEV332 LLGMPYDLAI342 DMWSLGCILV 352 EMHTGEPLFS362 GANEVDQMNK372 IVEVLGIPPA382 HILDQAPKAR392 KFFEKLPDGT 402 WNLKKTKDEY415 KPPGTRKLHN425 ILGVETGGPG435 GRRAGESGHT445 VADYLKFKDL 455 ILRMLDYDPK465 TRIQPYYALQ475 HSFFA
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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 .QY8 or .QY82 or .QY83 or :3QY8;style chemicals stick;color identity;select .A:165 or .A:173 or .A:186 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:294 or .A:306; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one | Ligand Info | |||||
| Structure Description | Structure of DYRK1A in complex with compound 6 | PDB:7A52 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [3] |
| PDB Sequence |
VPRGHMIVKN
151 GEKWMDRYEI161 DSLIGKGSFG171 QVVKAYDRVE181 QEWVAIKIIK191 NKKAFLNQAQ 201 IEVRLLELMN211 KHDTEMKYYI221 VHLKRHFMFR231 NHLCLVFEML241 SYNLYDLLRN 251 TNFRGVSLNL261 TRKFAQQMCT271 ALLFLATPEL281 SIIHCDLKPE291 NILLCNPKRS 301 AIKIVDFGSS311 CQLGQRIYQI322 QSRFYRSPEV332 LLGMPYDLAI342 DMWSLGCILV 352 EMHTGEPLFS362 GANEVDQMNK372 IVEVLGIPPA382 HILDQAPKAR392 KFFEKLPDGT 402 WNLKKTKDEY415 KPPGTRKLHN425 ILGVETGGPG435 GRRAGESGHT445 VADYLKFKDL 455 ILRMLDYDPK465 TRIQPYYALQ475 HSFFAA
|
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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 .QYB or .QYB2 or .QYB3 or :3QYB;style chemicals stick;color identity;select .A:165 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:294 or .A:306 or .A:307; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(2-Methyl-1-benzofuran-5-yl)pyridine-2,6-diamine | Ligand Info | |||||
| Structure Description | Structure of DYRK1A in complex with compound 33 | PDB:7AJS | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [28] |
| PDB Sequence |
VPRGHMIVKN
151 GEKWMDRYEI161 DSLIGKGSFG171 QVVKAYDRVE181 QEWVAIKIIK191 NKKAFLNQAQ 201 IEVRLLELMN211 KHDTEMKYYI221 VHLKRHFMFR231 NHLCLVFEML241 SYNLYDLLRN 251 TNFRGVSLNL261 TRKFAQQMCT271 ALLFLATPEL281 SIIHCDLKPE291 NILLCNPKRS 301 AIKIVDFGSS311 CQLGQRIYQI322 QSRFYRSPEV332 LLGMPYDLAI342 DMWSLGCILV 352 EMHTGEPLFS362 GANEVDQMNK372 IVEVLGIPPA382 HILDQAPKAR392 KFFEKLPDGT 402 WNLKKTKDEY415 KPPGTRKLHN425 ILGVETGGPG435 GRRAGESGHT445 VADYLKFKDL 455 ILRMLDYDPK465 TRIQPYYALQ475 HSFFA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RKH or .RKH2 or .RKH3 or :3RKH;style chemicals stick;color identity;select .A:165 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:207 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:294 or .A:306 or .A:307 or .A:308; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[6-amino-4-(1-benzofuran-5-yl)pyridin-2-yl]-2-(methylamino)acetamide | Ligand Info | |||||
| Structure Description | Structure of DYRK1A in complex with compound 32 | PDB:7AJM | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [28] |
| PDB Sequence |
VPRGHMIVKN
151 GEKWMDRYEI161 DSLIGKGSFG171 QVVKAYDRVE181 QEWVAIKIIK191 NKKAFLNQAQ 201 IEVRLLELMN211 KHDTEMKYYI221 VHLKRHFMFR231 NHLCLVFEML241 SYNLYDLLRN 251 TNFRGVSLNL261 TRKFAQQMCT271 ALLFLATPEL281 SIIHCDLKPE291 NILLCNPKRS 301 AIKIVDFGSS311 CQLGQRIYQI322 QSRFYRSPEV332 LLGMPYDLAI342 DMWSLGCILV 352 EMHTGEPLFS362 GANEVDQMNK372 IVEVLGIPPA382 HILDQAPKAR392 KFFEKLPDGT 402 WNLKKTKDEY415 KPPGTRKLHN425 ILGVETGGPG435 GRRAGESGHT445 VADYLKFKDL 455 ILRMLDYDPK465 TRIQPYYALQ475 HSFFA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RKW or .RKW2 or .RKW3 or :3RKW;style chemicals stick;color identity;select .A:165 or .A:167 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:207 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:292 or .A:294 or .A:306 or .A:307 or .A:308; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1,3,5,8-Tetrahydroxyxanthone | Ligand Info | |||||
| Structure Description | A natural inhibitor of DYRK1A for treatment of diabetes mellitus | PDB:6LN1 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [30] |
| PDB Sequence |
VYNDGYDDDN
144 YDYIVKNGEK154 WMDRYEIDSL164 IGKGSFGQVV174 KAYDRVEQEW184 VAIKIIKNKK 194 AFLNQAQIEV204 RLLELMNKHD214 TEMKYYIVHL224 KRHFMFRNHL234 CLVFEMLSYN 244 LYDLLRNTNF254 RGVSLNLTRK264 FAQQMCTALL274 FLATPELSII284 HCDLKPENIL 294 LCNPKRSAIK304 IVDFGSSCQL314 GQRIYQIQSR325 FYRSPEVLLG335 MPYDLAIDMW 345 SLGCILVEMH355 TGEPLFSGAN365 EVDQMNKIVE375 VLGIPPAHIL385 DQAPKARKFF 395 EKLPDGTWNL405 KKRFEYKPPG419 TRKLHNILGV429 ETGGPGGRRA439 GESGHTVADY 449 LKFKDLILRM459 LDYDPKTRIQ469 PYYALQHSFF479 K
|
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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 .EKU or .EKU2 or .EKU3 or :3EKU;style chemicals stick;color identity;select .A:165 or .A:166 or .A:167 or .A:170 or .A:173 or .A:186 or .A:188 or .A:203 or .A:222 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:294 or .A:306 or .A:307 or .A:308; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | The structure of a dual-specificity tyrosine phosphorylation-regulated kinase 1A-PKC412 complex reveals disulfide-bridge formation with the anomalous catalytic loop HRD(HCD) cysteine. Acta Crystallogr D Biol Crystallogr. 2015 May;71(Pt 5):1207-15. | ||||
| REF 2 | Abemaciclib is a potent inhibitor of DYRK1A and HIP kinases involved in transcriptional regulation. Nat Commun. 2021 Nov 16;12(1):6607. | ||||
| REF 3 | Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B. J Med Chem. 2021 Jul 8;64(13):8971-8991. | ||||
| REF 4 | Probing the ATP-Binding Pocket of Protein Kinase DYRK1A with Benzothiazole Fragment Molecules. J Med Chem. 2016 Nov 10;59(21):9814-9824. | ||||
| REF 5 | Development of a novel selective inhibitor of the Down syndrome-related kinase Dyrk1A. Nat Commun. 2010 Oct 5;1:86. | ||||
| REF 6 | Kinase Scaffold Repurposing in the Public Domain | ||||
| REF 7 | Screening of a Halogen-Enriched Fragment Library Leads to Unconventional Binding Modes. J Med Chem. 2022 Nov 10;65(21):14539-14552. | ||||
| REF 8 | Structures of Down syndrome kinases, DYRKs, reveal mechanisms of kinase activation and substrate recognition. Structure. 2013 Jun 4;21(6):986-96. | ||||
| REF 9 | Dyrk1A with Ldn-211898 | ||||
| REF 10 | Selectivity, cocrystal structures, and neuroprotective properties of leucettines, a family of protein kinase inhibitors derived from the marine sponge alkaloid leucettamine B. J Med Chem. 2012 Nov 8;55(21):9312-30. | ||||
| REF 11 | Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors. J Med Chem. 2018 Sep 13;61(17):7560-7572. | ||||
| REF 12 | DYRK1A with PST001 | ||||
| REF 13 | Kinase Scaffold Repurposing in the Public Domain | ||||
| REF 14 | Kinase Scaffold Repurposing in the Public Domain | ||||
| REF 15 | Kinase Scaffold Repurposing in the Public Domain | ||||
| REF 16 | 10-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acids are selective inhibitors of DYRK1A. J Med Chem. 2015 Apr 9;58(7):3131-43. | ||||
| REF 17 | Kinase Scaffold Repurposing in the Public Domain | ||||
| REF 18 | Pyrido[2,3-d]pyrimidines: discovery and preliminary SAR of a novel series of DYRK1B and DYRK1A inhibitors. Bioorg Med Chem Lett. 2013 Dec 15;23(24):6610-5. | ||||
| REF 19 | Mining Public Domain Data to Develop Selective DYRK1A Inhibitors. ACS Med Chem Lett. 2020 Jun 30;11(8):1620-1626. | ||||
| REF 20 | Structure-activity relationship for the folding intermediate-selective inhibition of DYRK1A. Eur J Med Chem. 2022 Jan 5;227:113948. | ||||
| REF 21 | Kinase Scaffold Repurposing in the Public Domain | ||||
| REF 22 | [b]-Annulated Halogen-Substituted Indoles as Potential DYRK1A Inhibitors. Molecules. 2019 Nov 13;24(22):4090. | ||||
| REF 23 | How to Separate Kinase Inhibition from Undesired Monoamine Oxidase A Inhibition-The Development of the DYRK1A Inhibitor AnnH75 from the Alkaloid Harmine. Molecules. 2020 Dec 16;25(24):5962. | ||||
| REF 24 | Crystal structure of DYRK1A complexed with FC162 inhibitor | ||||
| REF 25 | Synthesis and Biological Validation of a Harmine-Based, Central Nervous System (CNS)-Avoidant, Selective, Human beta-Cell Regenerative Dual-Specificity Tyrosine Phosphorylation-Regulated Kinase A (DYRK1A) Inhibitor. J Med Chem. 2020 Mar 26;63(6):2986-3003. | ||||
| REF 26 | Selective DYRK1A Inhibitor for the Treatment of Type 1 Diabetes: Discovery of 6-Azaindole Derivative GNF2133. J Med Chem. 2020 Mar 26;63(6):2958-2973. | ||||
| REF 27 | Discovery of DS42450411 as a potent orally active hepcidin production inhibitor: Design and optimization of novel 4-aminopyrimidine derivatives. Bioorg Med Chem Lett. 2018 Nov 1;28(20):3333-3337. | ||||
| REF 28 | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J Med Chem. 2021 May 27;64(10):6745-6764. | ||||
| REF 29 | ARN25068, a versatile starting point towards triple GSK-3beta/FYN/DYRK1A inhibitors to tackle tau-related neurological disorders. Eur J Med Chem. 2022 Feb 5;229:114054. | ||||
| REF 30 | A natural DYRK1A inhibitor as a potential stimulator for beta-cell proliferation in diabetes. Clin Transl Med. 2021 Jul;11(7):e494. | ||||
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