Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T12091 | Target Info | |||
| Target Name | Activin receptor-like kinase 2 (ALK-2) | ||||
| Synonyms | TSR-I; TGF-B superfamily receptor type I; Serine/threonine-protein kinase receptor R1; SKR1; Activin receptor type-1; Activin receptor type I; ACVRLK2; ACTR-I | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | ACVR1 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Momelotinib | Ligand Info | |||||
| Structure Description | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound Momelotinib | PDB:7NNS | ||||
| Method | X-ray diffraction | Resolution | 2.14 Å | Mutation | Yes | [1] |
| PDB Sequence |
VARDITLLEC
213 VGKGRYGEVW223 RGSWQGENVA233 VKIFSSRDEK243 SWFRETELYN253 TVMLRHENIL 263 GFIASDMTSR273 HSSTQLWLIT283 HYHEMGSLYD293 YLQLTTLDTV303 SCLRIVLSIA 313 SGLAHLHIEI323 FGTQGKPAIA333 HRDLKSKNIL343 VKKNGQCCIA353 DLGLAVMHSQ 363 STNQLDVGNN373 PRVGTKRYMA383 PEVLDETIQV393 DCFDSYKRVD403 IWAFGLVLWE 413 VARRMVSNGI423 VEDYKPPFYD433 VVPNDPSFED443 MRKVVCVDQQ453 RPNIPNRWFS 463 DPTLTSLAKL473 MKECWYQNPS483 ARLTALRIKK493 TLTKID
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VAL214
2.935
GLY215
4.929
TYR219
3.898
VAL222
4.126
ALA233
3.511
LYS235
2.752
LEU263
3.029
THR283
3.886
HIS284
2.435
TYR285
2.808
HIS286
2.349
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| Ligand Name: E6201 | Ligand Info | |||||
| Structure Description | Crystal structure of the ACVR1 (ALK2) kinase in complex with FKBP12 and the inhibitor E6201 | PDB:6I1S | ||||
| Method | X-ray diffraction | Resolution | 1.52 Å | Mutation | No | [2] |
| PDB Sequence |
SMTTNVGDST
179 LADLLDHSGS194 GLPFLVQRTV204 ARQITLLECV214 GKGRYGEVWR224 GSWQGENVAV 234 KIFSSRDEKS244 WFRETELYNT254 VMLRHENILG264 FIASDMTSST277 QLWLITHYHE 287 MGSLYDYLQL297 TTLDTVSCLR307 IVLSIASGLA317 HLHIEIFGTQ327 GKPAIAHRDL 337 KSKNILVKKN347 GQCCIADLGL357 AVMHSQSTNQ367 LDVGNNPRVG377 TKRYMAPEVL 387 DETIQVDCFD397 SYKRVDIWAF407 GLVLWEVARR417 MVSNGIVEDY427 KPPFYDVVPN 437 DPSFEDMRKV447 VCVDQQRPNI457 PNRWFSDPTL467 TSLAKLMKEC477 WYQNPSARLT 487 ALRIKKTLTK497 ID
|
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VAL214
3.084
GLY215
3.651
LYS216
4.764
TYR219
3.206
VAL222
3.299
ALA233
3.157
VAL234
4.289
LYS235
3.158
GLU248
4.359
LEU263
2.885
LEU281
4.201
THR283
2.879
HIS284
3.432
|
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| Ligand Name: Saracatinib | Ligand Info | |||||
| Structure Description | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound Saracatinib (AZD0530) | PDB:6ZGC | ||||
| Method | X-ray diffraction | Resolution | 2.67 Å | Mutation | Yes | [3] |
| PDB Sequence |
ARDITLLECV
214 GKGRYGEVWR224 GSWQGENVAV234 KIFSSRDEKS244 WFRETELYNT254 VMLRHENILG 264 FIASDMTSRH274 SSTQLWLITH284 YHEMGSLYDY294 LQLTTLDTVS304 CLRIVLSIAS 314 GLAHLHIEIF324 GTQGKPAIAH334 RDLKSKNILV344 KKNGQCCIAD354 LGLAVMHSQS 364 TNQLNNPRVG377 TKRYMAPEVL387 DETIQVDCFD397 SYKRVDIWAF407 GLVLWEVARR 417 MVSNGIVEDY427 KPPFYDVVPN437 DPSFEDMRKV447 VCVDQQRPNI457 PNRWFSDPTL 467 TSLAKLMKEC477 WYQNPSARLT487 ALRIKKTLTK497 ID
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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 .H8H or .H8H2 or .H8H3 or :3H8H;style chemicals stick;color identity;select .A:212 or .A:214 or .A:215 or .A:216 or .A:219 or .A:222 or .A:233 or .A:234 or .A:235 or .A:248 or .A:263 or .A:281 or .A:282 or .A:283 or .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:289 or .A:290 or .A:293 or .A:340 or .A:341 or .A:343 or .A:353 or .A:354; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU212
4.755
VAL214
3.590
GLY215
4.021
LYS216
4.929
TYR219
3.183
VAL222
3.444
ALA233
3.191
VAL234
3.911
LYS235
3.371
GLU248
4.147
LEU263
3.590
LEU281
3.601
ILE282
4.896
THR283
3.286
|
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| Ligand Name: Dorsomorphin | Ligand Info | |||||
| Structure Description | Crystal structure of human ACVR1 (ALK2) in complex with FKBP12.6 and dorsomorphin | PDB:4C02 | ||||
| Method | X-ray diffraction | Resolution | 2.17 Å | Mutation | No | [4] |
| PDB Sequence |
STLADLLDSG
191 SGSGLPFLVQ201 RTVARQITLL211 ECVGKGRYGE221 VWRGSWQGEN231 VAVKIFSSRD 241 EKSWFRETEL251 YNTVMLRHEN261 ILGFIASDMT271 SRSTQLWLIT283 HYHEMGSLYD 293 YLQLTTLDTV303 SCLRIVLSIA313 SGLAHLHIEI323 FGTQGKPAIA333 HRDLKSKNIL 343 VKKNGQCCIA353 DLGLAVMHSQ363 STNQLDVPRV376 GTKRYMAPEV386 LDETIQVDCF 396 DSYKRVDIWA406 FGLVLWEVAR416 RMVSNGIVED426 YKPPFYDVVP436 NDPSFEDMRK 446 VVCVDQQRPN456 IPNRWFSDPT466 LTSLAKLMKE476 CWYQNPSARL486 TALRIKKTLT 496 KID
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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 .TAK or .TAK2 or .TAK3 or :3TAK;style chemicals stick;color identity;select .A:214 or .A:222 or .A:233 or .A:235 or .A:263 or .A:281 or .A:283 or .A:284 or .A:285 or .A:286 or .A:287 or .A:289 or .A:290 or .A:343 or .A:353 or .A:354; 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: AMP-PNP | Ligand Info | |||||
| Structure Description | Kinase domain of ALK2-K492A/K493A with AMPPNP | PDB:6UNR | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [5] |
| PDB Sequence |
ITLLECVGKG
217 RYGEVWRGSW227 ENVAVKIFSS239 RDEKSWFRET249 ELYNTVMLRH259 ENILGFIASD 269 MTSRHSTQLW280 LITHYHEMGS290 LYDYLQLTTL300 DTVSCLRIVL310 SIASGLAHLH 320 IEIFGTQGKP330 AIAHRDLKSK340 NILVKKNGQC350 CIADLGLAVM360 HSQSTNQLDV 370 GNNPRVGTKR380 YMAPEVLDET390 IQVDCFDSYK400 RVDIWAFGLV410 LWEVARRMVS 420 NGIVEDYKPP430 FYDVVPNDPS440 FEDMRKVVCV450 DQQRPNIPNR460 WFSDPTLTSL 470 AKLMKECWYQ480 NPSARLTALR490 IAATLT
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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:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:221 or .A:222 or .A:233 or .A:235 or .A:263 or .A:283 or .A:284 or .A:285 or .A:286 or .A:289 or .A:290 or .A:293 or .A:336 or .A:338 or .A:340 or .A:341 or .A:343 or .A:354 or .A:378; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL214
3.710
GLY215
3.780
LYS216
2.841
GLY217
3.622
ARG218
4.002
GLY220
4.009
GLU221
4.664
VAL222
3.315
ALA233
3.226
LYS235
3.914
LEU263
3.971
THR283
3.403
HIS284
3.011
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: L-azetidine-2-carboxylate | Ligand Info | |||||
| Structure Description | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010916a | PDB:5S76 | ||||
| Method | X-ray diffraction | Resolution | 1.31 Å | Mutation | Yes | [6] |
| PDB Sequence |
RTVARDITLL
211 ECVGKGRYGE221 VWRGSWQGEN231 VAVKIFSSRD241 EKSWFRETEL251 YNTVMLRHEN 261 ILGFIASDMT271 SRHSSTQLWL281 ITHYHEMGSL291 YDYLQLTTLD301 TVSCLRIVLS 311 IASGLAHLHI321 EIFGGKPAIA333 HRDLKSKNIL343 VKKNGQCCIA353 DLGLAVMHRV 376 GTKRYMAPEV386 LDETIQVDCF396 DSYKRVDIWA406 FGLVLWEVAR416 RMVSNGIVED 426 YKPPFYDVVP436 NDPSFEDMRK446 VVCVDQQRPN456 IPNRWFSDPT466 LTSLAKLMKE 476 CWYQNPSARL486 TALRIKKTLT496 KID
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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 .02A or .02A2 or .02A3 or :302A;style chemicals stick;color identity;select .A:255 or .A:256 or .A:257 or .A:258 or .A:259 or .A:260 or .A:261 or .A:262 or .A:263 or .A:264 or .A:284 or .A:286 or .A:318 or .A:323 or .A:328 or .A:329 or .A:345 or .A:351; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-aminopyridine | Ligand Info | |||||
| Structure Description | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM000275d | PDB:5S7M | ||||
| Method | X-ray diffraction | Resolution | 1.32 Å | Mutation | Yes | [7] |
| PDB Sequence |
RTVARDITLL
211 ECVGKGRYGE221 VWRGSWQGEN231 VAVKIFSSRD241 EKSWFRETEL251 YNTVMLRHEN 261 ILGFIASDMT271 SSTQLWLITH284 YHEMGSLYDY294 LQLTTLDTVS304 CLRIVLSIAS 314 GLAHLHIEIF324 GTQGKPAIAH334 RDLKSKNILV344 KKNGQCCIAD354 LGLAVMHNNP 374 RVGTKRYMAP384 EVLDETIQVD394 CFDSYKRVDI404 WAFGLVLWEV414 ARRMVSNGIV 424 EDYKPPFYDV434 VPNDPSFEDM444 RKVVCVDQQR454 PNIPNRWFSD464 PTLTSLAKLM 474 KECWYQNPSA484 RLTALRIKKT494 LTKID
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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 .HVK or .HVK2 or .HVK3 or :3HVK;style chemicals stick;color identity;select .A:247 or .A:250 or .A:251 or .A:288 or .A:294 or .A:298 or .A:344 or .A:345 or .A:346 or .A:347 or .A:348 or .A:358 or .A:359 or .A:360; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Propanoic acid | Ligand Info | |||||
| Structure Description | XChem group deposition -- Crystal Structure of human ACVR1 in complex with XS035844b | PDB:5S7G | ||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | Yes | [8] |
| PDB Sequence |
RTVARDITLL
211 ECVGKGRYGE221 VWRGSWQGEN231 VAVKIFSSRD241 EKSWFRETEL251 YNTVMLRHEN 261 ILGFIASDMT271 SRHSSTQLWL281 ITHYHEMGSL291 YDYLQLTTLD301 TVSCLRIVLS 311 IASGLAHLHI321 EIFGTQGKPA331 IAHRDLKSKN341 ILVKKNGQCC351 IADLGLAVMH 361 RVGTKRYMAP384 EVLDETIQVD394 CFDSYKRVDI404 WAFGLVLWEV414 ARRMVSNGIV 424 EDYKPPFYDV434 VPNDPSFEDM444 RKVVCVDQQR454 PNIPNRWFSD464 PTLTSLAKLM 474 KECWYQNPSA484 RLTALRIKKT494 LTKI
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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 .PPI or .PPI2 or .PPI3 or :3PPI;style chemicals stick;color identity;select .A:248 or .A:252 or .A:262 or .A:263 or .A:264 or .A:265 or .A:281 or .A:283 or .A:352 or .A:353 or .A:354 or .A:355 or .A:375 or .A:389; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-Methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine | Ligand Info | |||||
| Structure Description | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2117 | PDB:6SRH | ||||
| Method | X-ray diffraction | Resolution | 1.25 Å | Mutation | Yes | [9] |
| PDB Sequence |
QRTVARDITL
210 LECVGKGRYG220 EVWRGSWQGE230 NVAVKIFSSR240 DEKSWFRETE250 LYNTVMLRHE 260 NILGFIASDM270 TSRHSSTQLW280 LITHYHEMGS290 LYDYLQLTTL300 DTVSCLRIVL 310 SIASGLAHLH320 IEIFGTQGKP330 AIAHRDLKSK340 NILVKKNGQC350 CIADLGLAVM 360 HSPRVGTKRY381 MAPEVLDETI391 QVDCFDSYKR401 VDIWAFGLVL411 WEVARRMVSN 421 GIVEDYKPPF431 YDVVPNDPSF441 EDMRKVVCVD451 QQRPNIPNRW461 FSDPTLTSLA 471 KLMKECWYQN481 PSARLTALRI491 KKTLTKID
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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 .LU8 or .LU82 or .LU83 or :3LU8;style chemicals stick;color identity;select .A:212 or .A:213 or .A:214 or .A:215 or .A:222 or .A:223 or .A:224 or .A:233 or .A:234 or .A:235 or .A:237 or .A:248 or .A:263 or .A:281 or .A:282 or .A:283 or .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:289 or .A:290 or .A:293 or .A:340 or .A:341 or .A:342 or .A:343 or .A:353 or .A:354 or .A:355; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLU212
3.246
CYS213
4.962
VAL214
2.322
GLY215
4.478
VAL222
2.165
TRP223
4.978
ARG224
4.637
ALA233
2.252
VAL234
3.388
LYS235
2.592
PHE237
4.675
GLU248
3.977
LEU263
2.685
LEU281
2.276
ILE282
3.549
THR283
2.284
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (2R)-2-aminobutanamide | Ligand Info | |||||
| Structure Description | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010957a | PDB:5S89 | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | Yes | [10] |
| PDB Sequence |
RTVARDITLL
211 ECVGKGRYGE221 VWRGSWQGEN231 VAVKIFSSRD241 EKSWFRETEL251 YNTVMLRHEN 261 ILGFIASDMT271 SRHSSTQLWL281 ITHYHEMGSL291 YDYLQLTTLD301 TVSCLRIVLS 311 IASGLAHLHI321 EIFGGKPAIA333 HRDLKSKNIL343 VKKNGQCCIA353 DLGLAVMHRV 376 GTKRYMAPEV386 LDETIQVDCF396 DSYKRVDIWA406 FGLVLWEVAR416 RMVSNGIVED 426 YKPPFYDVVP436 NDPSFEDMRK446 VVCVDQQRPN456 IPNRWFSDPT466 LTSLAKLMKE 476 CWYQNPSARL486 TALRIKKTLT496 KID
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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 .XKV or .XKV2 or .XKV3 or :3XKV;style chemicals stick;color identity;select .A:294 or .A:298 or .A:299 or .A:300 or .A:301 or .A:304; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3S)-1,2,4-triazolidin-3-amine | Ligand Info | |||||
| Structure Description | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010926a | PDB:5S7T | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | Yes | [11] |
| PDB Sequence |
RTVARDITLL
211 ECVGKGRYGE221 VWRGSWQGEN231 VAVKIFSSRD241 EKSWFRETEL251 YNTVMLRHEN 261 ILGFIASDMT271 SRHSSTQLWL281 ITHYHEMGSL291 YDYLQLTTLD301 TVSCLRIVLS 311 IASGLAHLHI321 EIFGGKPAIA333 HRDLKSKNIL343 VKKNGQCCIA353 DLGLAVMHSR 375 VGTKRYMAPE385 VLDETIQVDC395 FDSYKRVDIW405 AFGLVLWEVA415 RRMVSNGIVE 425 DYKPPFYDVV435 PNDPSFEDMR445 KVVCVDQQRP455 NIPNRWFSDP465 TLTSLAKLMK 475 ECWYQNPSAR485 LTALRIKKTL495 TKID
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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 .XGJ or .XGJ2 or .XGJ3 or :3XGJ;style chemicals stick;color identity;select .A:260 or .A:261 or .A:290 or .A:292 or .A:293 or .A:307 or .A:310 or .A:311 or .A:314 or .A:340 or .A:349 or .A:379 or .A:437 or .A:438 or .A:439 or .A:440 or .A:443; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (4S)-imidazolidine-4-carbonitrile | Ligand Info | |||||
| Structure Description | XChem group deposition -- Crystal Structure of human ACVR1 in complex with NU074484b | PDB:5S8A | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | Yes | [12] |
| PDB Sequence |
RTVARDITLL
211 ECVGKGRYGE221 VWRGSWQGEN231 VAVKIFSSRD241 EKSWFRETEL251 YNTVMLRHEN 261 ILGFIASDMT271 SRHSSTQLWL281 ITHYHEMGSL291 YDYLQLTTLD301 TVSCLRIVLS 311 IASGLAHLHI321 EIFGGKPAIA333 HRDLKSKNIL343 VKKNGQCCIA353 DLGLAVMHRV 376 GTKRYMAPEV386 LDETIQVDCF396 DSYKRVDIWA406 FGLVLWEVAR416 RMVSNGIVED 426 YKPPFYDVVP436 NDPSFEDMRK446 VVCVDQQRPN456 IPNRWFSDPT466 LTSLAKLMKE 476 CWYQNPSARL486 TALRIKKTLT496 KID
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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 .XKY or .XKY2 or .XKY3 or :3XKY;style chemicals stick;color identity;select .A:227 or .A:228 or .A:230; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-Azanylpropylideneazanium | Ligand Info | |||||
| Structure Description | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010914a | PDB:5S7H | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | Yes | [13] |
| PDB Sequence |
QRTVARDITL
210 LECVGKGRYG220 EVWRGSWQGE230 NVAVKIFSSR240 DEKSWFRETE250 LYNTVMLRHE 260 NILGFIASDM270 TSRHSTQLWL281 ITHYHEMGSL291 YDYLQLTTLD301 TVSCLRIVLS 311 IASGLAHLHI321 EIFGGKPAIA333 HRDLKSKNIL343 VKKNGQCCIA353 DLGLAVMHSR 375 VGTKRYMAPE385 VLDETIQVDC395 FDSYKRVDIW405 AFGLVLWEVA415 RRMVSNGIVE 425 DYKPPFYDVV435 PNDPSFEDMR445 KVVCVDQQRP455 NIPNRWFSDP465 TLTSLAKLMK 475 ECWYQNPSAR485 LTALRIKKTL495 TKID
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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 .HVB or .HVB2 or .HVB3 or :3HVB;style chemicals stick;color identity;select .A:214 or .A:290 or .A:292 or .A:293 or .A:335 or .A:340 or .A:359 or .A:393 or .A:399; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1H-1,2,3-Triazole | Ligand Info | |||||
| Structure Description | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010913a | PDB:5S75 | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | Yes | [14] |
| PDB Sequence |
RTVARDITLL
211 ECVGKGRYGE221 VWRGSWQGEN231 VAVKIFSSRD241 EKSWFRETEL251 YNTVMLRHEN 261 ILGFIASDMT271 SRHSSTQLWL281 ITHYHEMGSL291 YDYLQLTTLD301 TVSCLRIVLS 311 IASGLAHLHI321 EIFGGKPAIA333 HRDLKSKNIL343 VKKNGQCCIA353 DLGLAVMHRV 376 GTKRYMAPEV386 LDETIQVDCF396 DSYKRVDIWA406 FGLVLWEVAR416 RMVSNGIVED 426 YKPPFYDVVP436 NDPSFEDMRK446 VVCVDQQRPN456 IPNRWFSDPT466 LTSLAKLMKE 476 CWYQNPSARL486 TALRIKKTLT496 KID
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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 .HUH or .HUH2 or .HUH3 or :3HUH;style chemicals stick;color identity;select .A:322 or .A:323 or .A:324 or .A:328 or .A:329 or .A:330 or .A:457 or .A:462 or .A:471 or .A:472; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 1H-Imidazol-2-amine | Ligand Info | |||||
| Structure Description | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010920a | PDB:5S7N | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | Yes | [15] |
| PDB Sequence |
QRTVARDITL
210 LECVGKGRYG220 EVWRGSWQGE230 NVAVKIFSSR240 DEKSWFRETE250 LYNTVMLRHE 260 NILGFIASDM270 TSRHSSTQLW280 LITHYHEMGS290 LYDYLQLTTL300 DTVSCLRIVL 310 SIASGLAHLH320 IEIFGTQGKP330 AIAHRDLKSK340 NILVKKNGQC350 CIADLGLAVM 360 HRVGTKRYMA383 PEVLDETIQV393 DCFDSYKRVD403 IWAFGLVLWE413 VARRMVSNGI 423 VEDYKPPFYD433 VVPNDPSFED443 MRKVVCVDQQ453 RPNIPNRWFS463 DPTLTSLAKL 473 MKECWYQNPS483 ARLTALRIKK493 TLTKID
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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 .2AI or .2AI2 or .2AI3 or :32AI;style chemicals stick;color identity;select .A:335 or .A:359 or .A:393 or .A:399; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-Aminopyrimidine | Ligand Info | |||||
| Structure Description | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM000376d | PDB:5S7X | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | Yes | [16] |
| PDB Sequence |
RTVARDITLL
211 ECVGKGRYGE221 VWRGSWQGEN231 VAVKIFSSRD241 EKSWFRETEL251 YNTVMLRHEN 261 ILGFIASDMT271 SRHSSTQLWL281 ITHYHEMGSL291 YDYLQLTTLD301 TVSCLRIVLS 311 IASGLAHLHI321 EIFGGKPAIA333 HRDLKSKNIL343 VKKNGQCCIA353 DLGLAVMHRV 376 GTKRYMAPEV386 LDETIQVDCF396 DSYKRVDIWA406 FGLVLWEVAR416 RMVSNGIVED 426 YKPPFYDVVP436 NDPSFEDMRK446 VVCVDQQRPN456 IPNRWFSDPT466 LTSLAKLMKE 476 CWYQNPSARL486 TALRIKKTLT496 KID
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LGA or .LGA2 or .LGA3 or :3LGA;style chemicals stick;color identity;select .A:206 or .A:207 or .A:208 or .A:269 or .A:271 or .A:278 or .A:280; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Aminopyridazine | Ligand Info | |||||
| Structure Description | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010934a | PDB:5S78 | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | Yes | [17] |
| PDB Sequence |
RTVARDITLL
211 ECVGKGRYGE221 VWRGSWQGEN231 VAVKIFSSRD241 EKSWFRETEL251 YNTVMLRHEN 261 ILGFIASDMT271 SRHSSTQLWL281 ITHYHEMGSL291 YDYLQLTTLD301 TVSCLRIVLS 311 IASGLAHLHI321 EIFGGKPAIA333 HRDLKSKNIL343 VKKNGQCCIA353 DLGLAVMHSP 374 RVGTKRYMAP384 EVLDETIQVD394 CFDSYKRVDI404 WAFGLVLWEV414 ARRMVSNGIV 424 EDYKPPFYDV434 VPNDPSFEDM444 RKVVCVDQQR454 PNIPNRWFSD464 PTLTSLAKLM 474 KECWYQNPSA484 RLTALRIKKT494 LTKID
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XGV or .XGV2 or .XGV3 or :3XGV;style chemicals stick;color identity;select .A:231 or .A:232 or .A:246 or .A:247 or .A:248 or .A:250 or .A:251 or .A:254 or .A:255 or .A:266 or .A:283 or .A:284 or .A:285 or .A:323 or .A:324 or .A:325 or .A:328 or .A:329 or .A:330 or .A:358 or .A:359 or .A:360; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN231
3.024
VAL232
4.755
PHE246
4.764
ARG247
2.386
GLU248
4.437
GLU250
3.439
LEU251
3.424
THR254
3.212
VAL255
4.120
ILE266
4.817
THR283
4.955
|
|||||
| Ligand Name: 3-Hydroxythietane 1,1-dioxide | Ligand Info | |||||
| Structure Description | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010928a | PDB:5S7I | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | Yes | [18] |
| PDB Sequence |
QRTVARDITL
210 LECVGKGRYG220 EVWRGSWQGE230 NVAVKIFSSR240 DEKSWFRETE250 LYNTVMLRHE 260 NILGFIASDM270 TSRHSSTQLW280 LITHYHEMGS290 LYDYLQLTTL300 DTVSCLRIVL 310 SIASGLAHLH320 IEIFGGKPAI332 AHRDLKSKNI342 LVKKNGQCCI352 ADLGLAVMHR 375 VGTKRYMAPE385 VLDETIQVDC395 FDSYKRVDIW405 AFGLVLWEVA415 RRMVSNGIVE 425 DYKPPFYDVV435 PNDPSFEDMR445 KVVCVDQQRP455 NIPNRWFSDP465 TLTSLAKLMK 475 ECWYQNPSAR485 LTALRIKKTL495 TKID
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HV2 or .HV22 or .HV23 or :3HV2;style chemicals stick;color identity;select .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:235 or .A:294 or .A:298 or .A:299 or .A:300 or .A:301 or .A:304 or .A:483 or .A:484 or .A:485 or .A:486 or .A:487 or .A:490; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY215
3.286
LYS216
2.348
GLY217
2.540
ARG218
4.639
TYR219
3.924
GLY220
2.738
GLU221
3.876
VAL222
3.443
LYS235
4.493
TYR294
2.686
THR298
4.350
|
|||||
| Ligand Name: 4-Bromo-1H-pyrazole | Ligand Info | |||||
| Structure Description | XChem group deposition -- Crystal Structure of human ACVR1 in complex with NU074488b | PDB:5S7Z | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | Yes | [19] |
| PDB Sequence |
RTVARDITLL
211 ECVGKGRYGE221 VWRGSWQGEN231 VAVKIFSSRD241 EKSWFRETEL251 YNTVMLRHEN 261 ILGFIASDMT271 SRHSSTQLWL281 ITHYHEMGSL291 YDYLQLTTLD301 TVSCLRIVLS 311 IASGLAHLHI321 EIFGGKPAIA333 HRDLKSKNIL343 VKKNGQCCIA353 DLGLAVMHSQ 363 NPRVGTKRYM382 APEVLDETIQ392 VDCFDSYKRV402 DIWAFGLVLW412 EVARRMVSNG 422 IVEDYKPPFY432 DVVPNDPSFE442 DMRKVVCVDQ452 QRPNIPNRWF462 SDPTLTSLAK 472 LMKECWYQNP482 SARLTALRIK492 KTLTKID
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BYZ or .BYZ2 or .BYZ3 or :3BYZ;style chemicals stick;color identity;select .A:360 or .A:361 or .A:363 or .A:393 or .A:394 or .A:395 or .A:396 or .A:399 or .A:462 or .A:468; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Cyclopropylmethanol | Ligand Info | |||||
| Structure Description | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010921a | PDB:5S7S | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | Yes | [20] |
| PDB Sequence |
RTVARDITLL
211 ECVGKGRYGE221 VWRGSWQGEN231 VAVKIFSSRD241 EKSWFRETEL251 YNTVMLRHEN 261 ILGFIASDMT271 SRHSSTQLWL281 ITHYHEMGSL291 YDYLQLTTLD301 TVSCLRIVLS 311 IASGLAHLHI321 EIFGGKPAIA333 HRDLKSKNIL343 VKKNGQCCIA353 DLGLAVMHSQ 363 NPRVGTKRYM382 APEVLDETIQ392 VDCFDSYKRV402 DIWAFGLVLW412 EVARRMVSNG 422 IVEDYKPPFY432 DVVPNDPSFE442 DMRKVVCVDQ452 QRPNIPNRWF462 SDPTLTSLAK 472 LMKECWYQNP482 SARLTALRIK492 KTLTKID
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .09V or .09V2 or .09V3 or :309V;style chemicals stick;color identity;select .A:288 or .A:294 or .A:344 or .A:345 or .A:346 or .A:347 or .A:348 or .A:349; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Mesotartaric acid | Ligand Info | |||||
| Structure Description | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010913a | PDB:5S75 | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | Yes | [14] |
| PDB Sequence |
RTVARDITLL
211 ECVGKGRYGE221 VWRGSWQGEN231 VAVKIFSSRD241 EKSWFRETEL251 YNTVMLRHEN 261 ILGFIASDMT271 SRHSSTQLWL281 ITHYHEMGSL291 YDYLQLTTLD301 TVSCLRIVLS 311 IASGLAHLHI321 EIFGGKPAIA333 HRDLKSKNIL343 VKKNGQCCIA353 DLGLAVMHRV 376 GTKRYMAPEV386 LDETIQVDCF396 DSYKRVDIWA406 FGLVLWEVAR416 RMVSNGIVED 426 YKPPFYDVVP436 NDPSFEDMRK446 VVCVDQQRPN456 IPNRWFSDPT466 LTSLAKLMKE 476 CWYQNPSARL486 TALRIKKTLT496 KID
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SRT or .SRT2 or .SRT3 or :3SRT;style chemicals stick;color identity;select .A:272 or .A:273 or .A:274 or .A:275 or .A:276; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Pyrimidin-5-amine | Ligand Info | |||||
| Structure Description | XChem group deposition -- Crystal Structure of human ACVR1 in complex with PK012456b | PDB:5S7A | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | Yes | [21] |
| PDB Sequence |
QRTVARDITL
210 LECVGKGRYG220 EVWRGSWQGE230 NVAVKIFSSR240 DEKSWFRETE250 LYNTVMLRHE 260 NILGFIASDM270 TSRHSSTQLW280 LITHYHEMGS290 LYDYLQLTTL300 DTVSCLRIVL 310 SIASGLAHLH320 IEIFGGKPAI332 AHRDLKSKNI342 LVKKNGQCCI352 ADLGLAVMHS 362 RVGTKRYMAP384 EVLDETIQVD394 CFDSYKRVDI404 WAFGLVLWEV414 ARRMVSNGIV 424 EDYKPPFYDV434 VPNDPSFEDM444 RKVVCVDQQR454 PNIPNRWFSD464 PTLTSLAKLM 474 KECWYQNPSA484 RLTALRIKKT494 LTKID
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T5V or .T5V2 or .T5V3 or :3T5V;style chemicals stick;color identity;select .A:254 or .A:255 or .A:323 or .A:324 or .A:325 or .A:328 or .A:329 or .A:330 or .A:362 or .A:376 or .A:382 or .A:386 or .A:389 or .A:441; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3R)-3-Aminobutanamide | Ligand Info | |||||
| Structure Description | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010936a | PDB:5S7K | ||||
| Method | X-ray diffraction | Resolution | 1.31 Å | Mutation | No | [22] |
| PDB Sequence |
RTVARDITLL
211 ECVGKGRYGE221 VWRGSWQGEN231 VAVKIFSSRD241 EKSWFRETEL251 YNTVMLRHEN 261 ILGFIASDMT271 SRHSSTQLWL281 ITHYHEMGSL291 YDYLQLTTLD301 TVSCLRIVLS 311 IASGLAHLHI321 EIFGGKPAIA333 HRDLKSKNIL343 VKKNGQCCIA353 DLGLAVMHSQ 363 RVGTKRYMAP384 EVLDETIQVD394 CFDSYKRVDI404 WAFGLVLWEV414 ARRMVSNGIV 424 EDYKPPFYDV434 VPNDPSFEDM444 RKVVCVDQQR454 PNIPNRWFSD464 PTLTSLAKLM 474 KECWYQNPSA484 RLTALRIKKT494 LTKID
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XEJ or .XEJ2 or .XEJ3 or :3XEJ;style chemicals stick;color identity;select .A:243 or .A:244 or .A:247 or .A:335 or .A:356 or .A:357 or .A:358 or .A:359; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (R)-(-)-Tetrahydrofurfurylamine | Ligand Info | |||||
| Structure Description | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM000893d | PDB:5S7J | ||||
| Method | X-ray diffraction | Resolution | 1.31 Å | Mutation | Yes | [23] |
| PDB Sequence |
QRTVARDITL
210 LECVGKGRYG220 EVWRGSWQGE230 NVAVKIFSSR240 DEKSWFRETE250 LYNTVMLRHE 260 NILGFIASDM270 TSRHSSTQLW280 LITHYHEMGS290 LYDYLQLTTL300 DTVSCLRIVL 310 SIASGLAHLH320 IEIFGGKPAI332 AHRDLKSKNI342 LVKKNGQCCI352 ADLGLAVMHS 362 PRVGTKRYMA383 PEVLDETIQV393 DCFDSYKRVD403 IWAFGLVLWE413 VARRMVSNGI 423 VEDYKPPFYD433 VVPNDPSFED443 MRKVVCVDQQ453 RPNIPNRWFS463 DPTLTSLAKL 473 MKECWYQNPS483 ARLTALRIKK493 TLTKID
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XHG or .XHG2 or .XHG3 or :3XHG;style chemicals stick;color identity;select .A:459; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-Aminocyclopropane-1-carboxamide | Ligand Info | |||||
| Structure Description | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010952a | PDB:5S86 | ||||
| Method | X-ray diffraction | Resolution | 1.31 Å | Mutation | Yes | [24] |
| PDB Sequence |
RTVARDITLL
211 ECVGKGRYGE221 VWRGSWQGEN231 VAVKIFSSRD241 EKSWFRETEL251 YNTVMLRHEN 261 ILGFIASDMT271 SRHSSTQLWL281 ITHYHEMGSL291 YDYLQLTTLD301 TVSCLRIVLS 311 IASGLAHLHI321 EIFGGKPAIA333 HRDLKSKNIL343 VKKNGQCCIA353 DLGLAVMHRV 376 GTKRYMAPEV386 LDETIQVDCF396 DSYKRVDIWA406 FGLVLWEVAR416 RMVSNGIVED 426 YKPPFYDVVP436 NDPSFEDMRK446 VVCVDQQRPN456 IPNRWFSDPT466 LTSLAKLMKE 476 CWYQNPSARL486 TALRIKKTLT496 KID
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XK7 or .XK72 or .XK73 or :3XK7;style chemicals stick;color identity;select .A:335 or .A:376 or .A:377 or .A:386; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Cyanoacetamide | Ligand Info | |||||
| Structure Description | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010923a | PDB:5S7D | ||||
| Method | X-ray diffraction | Resolution | 1.31 Å | Mutation | Yes | [25] |
| PDB Sequence |
RTVARDITLL
211 ECVGKGRYGE221 VWRGSWQGEN231 VAVKIFSSRD241 EKSWFRETEL251 YNTVMLRHEN 261 ILGFIASDMT271 SRHSSTQLWL281 ITHYHEMGSL291 YDYLQLTTLD301 TVSCLRIVLS 311 IASGLAHLHI321 EIFGGKPAIA333 HRDLKSKNIL343 VKKNGQCCIA353 DLGLAVMHSR 375 VGTKRYMAPE385 VLDETIQVDC395 FDSYKRVDIW405 AFGLVLWEVA415 RRMVSNGIVE 425 DYKPPFYDVV435 PNDPSFEDMR445 KVVCVDQQRP455 NIPNRWFSDP465 TLTSLAKLMK 475 ECWYQNPSAR485 LTALRIKKTL495 TKID
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XHD or .XHD2 or .XHD3 or :3XHD;style chemicals stick;color identity;select .A:320 or .A:321 or .A:322 or .A:324 or .A:331 or .A:400; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Hydroxypyridine | Ligand Info | |||||
| Structure Description | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM000274c | PDB:5S7C | ||||
| Method | X-ray diffraction | Resolution | 1.31 Å | Mutation | Yes | [26] |
| PDB Sequence |
RTVARDITLL
211 ECVGKGRYGE221 VWRGSWQGEN231 VAVKIFSSRD241 EKSWFRETEL251 YNTVMLRHEN 261 ILGFIASDMT271 SRHSSTQLWL281 ITHYHEMGSL291 YDYLQLTTLD301 TVSCLRIVLS 311 IASGLAHLHI321 EIFGGKPAIA333 HRDLKSKNIL343 VKKNGQCCIA353 DLGLAVMHRV 376 GTKRYMAPEV386 LDETIQVDCF396 DSYKRVDIWA406 FGLVLWEVAR416 RMVSNGIVED 426 YKPPFYDVVP436 NDPSFEDMRK446 VVCVDQQRPN456 IPNRWFSDPT466 LTSLAKLMKE 476 CWYQNPSARL486 TALRIKKTLT496 KID
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T5Y or .T5Y2 or .T5Y3 or :3T5Y;style chemicals stick;color identity;select .A:206 or .A:207 or .A:208 or .A:255 or .A:256 or .A:257 or .A:258 or .A:259 or .A:269 or .A:271 or .A:278 or .A:280 or .A:282 or .A:292 or .A:318 or .A:323 or .A:328 or .A:329 or .A:338 or .A:339 or .A:340 or .A:378 or .A:380 or .A:381 or .A:413 or .A:427 or .A:429 or .A:430; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG206
2.688
ASP207
3.599
ILE208
2.899
VAL255
3.787
MET256
2.833
LEU257
3.385
ARG258
2.952
HIS259
4.977
ASP269
3.432
THR271
4.378
GLN278
4.511
TRP280
3.222
ILE282
4.671
TYR292
3.640
|
|||||
| Ligand Name: 2-Piperidone | Ligand Info | |||||
| Structure Description | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010937a | PDB:5S7P | ||||
| Method | X-ray diffraction | Resolution | 1.31 Å | Mutation | Yes | [27] |
| PDB Sequence |
RTVARDITLL
211 ECVGKGRYGE221 VWRGSWQGEN231 VAVKIFSSRD241 EKSWFRETEL251 YNTVMLRHEN 261 ILGFIASDMT271 SRHSSTQLWL281 ITHYHEMGSL291 YDYLQLTTLD301 TVSCLRIVLS 311 IASGLAHLHI321 EIFGGKPAIA333 HRDLKSKNIL343 VKKNGQCCIA353 DLGLAVMHRV 376 GTKRYMAPEV386 LDETIQVDCF396 DSYKRVDIWA406 FGLVLWEVAR416 RMVSNGIVED 426 YKPPFYDVVP436 NDPSFEDMRK446 VVCVDQQRPN456 IPNRWFSDPT466 LTSLAKLMKE 476 CWYQNPSARL486 TALRIKKTLT496 KID
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .V1L or .V1L2 or .V1L3 or :3V1L;style chemicals stick;color identity;select .A:255 or .A:256 or .A:257 or .A:258 or .A:259 or .A:318 or .A:323 or .A:328 or .A:329; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Pyrrolidinone | Ligand Info | |||||
| Structure Description | XChem group deposition -- Crystal Structure of human ACVR1 in complex with XS035133b | PDB:5S77 | ||||
| Method | X-ray diffraction | Resolution | 1.31 Å | Mutation | Yes | [28] |
| PDB Sequence |
RTVARDITLL
211 ECVGKGRYGE221 VWRGSWQGEN231 VAVKIFSSRD241 EKSWFRETEL251 YNTVMLRHEN 261 ILGFIASDMT271 SRHSSTQLWL281 ITHYHEMGSL291 YDYLQLTTLD301 TVSCLRIVLS 311 IASGLAHLHI321 EIFGGKPAIA333 HRDLKSKNIL343 VKKNGQCCIA353 DLGLAVMHRV 376 GTKRYMAPEV386 LDETIQVDCF396 DSYKRVDIWA406 FGLVLWEVAR416 RMVSNGIVED 426 YKPPFYDVVP436 NDPSFEDMRK446 VVCVDQQRPN456 IPNRWFSDPT466 LTSLAKLMKE 476 CWYQNPSARL486 TALRIKKTLT496 KID
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BAQ or .BAQ2 or .BAQ3 or :3BAQ;style chemicals stick;color identity;select .A:255 or .A:256 or .A:257 or .A:258 or .A:318 or .A:323 or .A:328 or .A:329; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3R)-thiolane-3-carboxylic acid | Ligand Info | |||||
| Structure Description | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM000329d | PDB:5S7B | ||||
| Method | X-ray diffraction | Resolution | 1.32 Å | Mutation | Yes | [29] |
| PDB Sequence |
RTVARDITLL
211 ECVGKGRYGE221 VWRGSWQGEN231 VAVKIFSSRD241 EKSWFRETEL251 YNTVMLRHEN 261 ILGFIASDMT271 SRHSTQLWLI282 THYHEMGSLY292 DYLQLTTLDT302 VSCLRIVLSI 312 ASGLAHLHIE322 IFGGKPAIAH334 RDLKSKNILV344 KKNGQCCIAD354 LGLAVMHNNP 374 RVGTKRYMAP384 EVLDETIQVD394 CFDSYKRVDI404 WAFGLVLWEV414 ARRMVSNGIV 424 EDYKPPFYDV434 VPNDPSFEDM444 RKVVCVDQQR454 PNIPNRWFSD464 PTLTSLAKLM 474 KECWYQNPSA484 RLTALRIKKT494 LTKID
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XH7 or .XH72 or .XH73 or :3XH7;style chemicals stick;color identity;select .A:242 or .A:243 or .A:246 or .A:259 or .A:314 or .A:317 or .A:318 or .A:321 or .A:323 or .A:489 or .A:492; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3R)-1,2-oxazolidin-3-amine | Ligand Info | |||||
| Structure Description | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM000884c | PDB:5S85 | ||||
| Method | X-ray diffraction | Resolution | 1.33 Å | Mutation | Yes | [30] |
| PDB Sequence |
RTVARDITLL
211 CVGKGRYGEV222 WRGSWQGENV232 AVKIFSSRDE242 KSWFRETELY252 NTVMLRHENI 262 LGFIASDMTS272 RHSSTQLWLI282 THYHEMGSLY292 DYLQLTTLDT302 VSCLRIVLSI 312 ASGLAHLHIE322 IFGGKPAIAH334 RDLKSKNILV344 KKNGQCCIAD354 LGLAVMHRVG 377 TKRYMAPEVL387 DETIQVDCFD397 SYKRVDIWAF407 GLVLWEVARR417 MVSNGIVEDY 427 KPPFYDVVPN437 DPSFEDMRKV447 VCVDQQRPNI457 PNRWFSDPTL467 TSLAKLMKEC 477 WYQNPSARLT487 ALRIKKTLTK497 ID
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XK4 or .XK42 or .XK43 or :3XK4;style chemicals stick;color identity;select .A:247 or .A:250 or .A:251 or .A:254 or .A:255 or .A:320 or .A:323 or .A:325 or .A:328 or .A:329 or .A:330 or .A:358 or .A:359 or .A:360 or .A:376 or .A:379 or .A:382 or .A:397 or .A:400 or .A:401 or .A:404 or .A:441 or .A:482 or .A:485 or .A:486 or .A:487 or .A:488; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG247
2.677
GLU250
3.605
LEU251
4.715
THR254
2.963
VAL255
3.774
HIS320
4.525
ILE323
4.944
GLY325
3.759
GLY328
3.445
LYS329
3.586
PRO330
3.411
ALA358
2.894
VAL359
3.696
MET360
2.875
|
|||||
| Ligand Name: Cyclobutylboronic acid | Ligand Info | |||||
| Structure Description | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010948a | PDB:5S83 | ||||
| Method | X-ray diffraction | Resolution | 1.33 Å | Mutation | Yes | [31] |
| PDB Sequence |
RTVARDITLL
211 ECVGKGRYGE221 VWRGSWQGEN231 VAVKIFSSRD241 EKSWFRETEL251 YNTVMLRHEN 261 ILGFIASDMT271 SRHSSTQLWL281 ITHYHEMGSL291 YDYLQLTTLD301 TVSCLRIVLS 311 IASGLAHLHI321 EIFGGKPAIA333 HRDLKSKNIL343 VKKNGQCCIA353 DLGLAVMHRV 376 GTKRYMAPEV386 LDETIQVDCF396 DSYKRVDIWA406 FGLVLWEVAR416 RMVSNGIVED 426 YKPPFYDVVP436 NDPSFEDMRK446 VVCVDQQRPN456 IPNRWFSDPT466 LTSLAKLMKE 476 CWYQNPSARL486 TALRIKKTLT496 KID
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XJY or .XJY2 or .XJY3 or :3XJY;style chemicals stick;color identity;select .A:248 or .A:252 or .A:262 or .A:263 or .A:264 or .A:265 or .A:281 or .A:283 or .A:352 or .A:353 or .A:354 or .A:355; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[(4R)-1,3-oxazolidin-4-yl]methanamine | Ligand Info | |||||
| Structure Description | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010949a | PDB:5S84 | ||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | Yes | [32] |
| PDB Sequence |
QRTVARDITL
210 LECVGKGRYG220 EVWRGSWQGE230 NVAVKIFSSR240 DEKSWFRETE250 LYNTVMLRHE 260 NILGFIASDM270 TSRHSSTQLW280 LITHYHEMGS290 LYDYLQLTTL300 DTVSCLRIVL 310 SIASGLAHLH320 IEIFGGKPAI332 AHRDLKSKNI342 LVKKNGQCCI352 ADLGLAVMHR 375 VGTKRYMAPE385 VLDETIQVDC395 FDSYKRVDIW405 AFGLVLWEVA415 RRMVSNGIVE 425 DYKPPFYDVV435 PNDPSFEDMR445 KVVCVDQQRP455 NIPNRWFSDP465 TLTSLAKLMK 475 ECWYQNPSAR485 LTALRIKKTL495 TKID
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XK1 or .XK12 or .XK13 or :3XK1;style chemicals stick;color identity;select .A:230 or .A:231 or .A:232 or .A:266 or .A:284; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3S)-pyrazolidin-3-amine | Ligand Info | |||||
| Structure Description | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010943a | PDB:5S7L | ||||
| Method | X-ray diffraction | Resolution | 1.36 Å | Mutation | Yes | [33] |
| PDB Sequence |
QRTVARDITL
210 LECVGKGRYG220 EVWRGSWQGE230 NVAVKIFSSR240 DEKSWFRETE250 LYNTVMLRHE 260 NILGFIASDM270 TSRHSSTQLW280 LITHYHEMGS290 LYDYLQLTTL300 DTVSCLRIVL 310 SIASGLAHLH320 IEIFGGKPAI332 AHRDLKSKNI342 LVKKNGQCCI352 ADLGLAVMHN 373 PRVGTKRYMA383 PEVLDETIQV393 DCFDSYKRVD403 IWAFGLVLWE413 VARRMVSNGI 423 VEDYKPPFYD433 VVPNDPSFED443 MRKVVCVDQQ453 RPNIPNRWFS463 DPTLTSLAKL 473 MKECWYQNPS483 ARLTALRIKK493 TLTKID
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XHJ or .XHJ2 or .XHJ3 or :3XHJ;style chemicals stick;color identity;select .A:306 or .A:307 or .A:310 or .A:311 or .A:314 or .A:349; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Methyl-3-(4-piperidin-4-ylphenyl)-5-(3,4,5-trimethoxyphenyl)pyridine | Ligand Info | |||||
| Structure Description | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2118 | PDB:6Z36 | ||||
| Method | X-ray diffraction | Resolution | 1.37 Å | Mutation | Yes | [34] |
| PDB Sequence |
RTVARDITLL
211 ECVGKGRYGE221 VWRGSWQGEN231 VAVKIFSSRD241 EKSWFRETEL251 YNTVMLRHEN 261 ILGFIASDMT271 SRHSSTQLWL281 ITHYHEMGSL291 YDYLQLTTLD301 TVSCLRIVLS 311 IASGLAHLHI321 EIFGTQGKPA331 IAHRDLKSKN341 ILVKKNGQCC351 IADLGLAVMH 361 SRVGTKRYMA383 PEVLDETIQV393 DCFDSYKRVD403 IWAFGLVLWE413 VARRMVSNGI 423 VEDYKPPFYD433 VVPNDPSFED443 MRKVVCVDQQ453 RPNIPNRWFS463 DPTLTSLAKL 473 MKECWYQNPS483 ARLTALRIKK493 TLTKID
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Q5Z or .Q5Z2 or .Q5Z3 or :3Q5Z;style chemicals stick;color identity;select .A:202 or .A:203 or .A:204 or .A:205 or .A:206 or .A:208 or .A:212 or .A:214 or .A:215 or .A:222 or .A:223 or .A:224 or .A:227 or .A:232 or .A:233 or .A:234 or .A:235 or .A:237 or .A:248 or .A:263 or .A:266 or .A:267 or .A:268 or .A:269 or .A:280 or .A:281 or .A:282 or .A:283 or .A:284 or .A:285 or .A:286 or .A:287 or .A:289 or .A:290 or .A:293 or .A:340 or .A:341 or .A:342 or .A:343 or .A:353 or .A:354 or .A:355; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG202
2.093
THR203
4.479
VAL204
2.708
ALA205
2.592
ARG206
2.213
ILE208
2.836
GLU212
4.770
VAL214
2.548
GLY215
4.414
VAL222
2.533
TRP223
4.940
ARG224
4.774
TRP227
2.242
VAL232
4.103
ALA233
2.316
VAL234
3.381
LYS235
2.627
PHE237
4.664
GLU248
3.649
LEU263
2.559
ILE266
2.497
|
|||||
| Ligand Name: 1-[4-[4-Methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl]piperazine | Ligand Info | |||||
| Structure Description | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2009 | PDB:6SZM | ||||
| Method | X-ray diffraction | Resolution | 1.42 Å | Mutation | No | [35] |
| PDB Sequence |
RTVARDITLL
211 ECVGKGRYGE221 VWRGSWQGEN231 VAVKIFSSRD241 EKSWFRETEL251 YNTVMLRHEN 261 ILGFIASDMT271 SRHSSTQLWL281 ITHYHEMGSL291 YDYLQLTTLD301 TVSCLRIVLS 311 IASGLAHLHI321 EIFGTQGKPA331 IAHRDLKSKN341 ILVKKNGQCC351 IADLGLAVMH 361 SNPRVGTKRY381 MAPEVLDETI391 QVDCFDSYKR401 VDIWAFGLVL411 WEVARRMVSN 421 GIVEDYKPPF431 YDVVPNDPSF441 EDMRKVVCVD451 QQRPNIPNRW461 FSDPTLTSLA 471 KLMKECWYQN481 PSARLTALRI491 KKTLTKID
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M2Z or .M2Z2 or .M2Z3 or :3M2Z;style chemicals stick;color identity;select .A:202 or .A:203 or .A:204 or .A:205 or .A:206 or .A:208 or .A:214 or .A:215 or .A:222 or .A:223 or .A:224 or .A:227 or .A:230 or .A:232 or .A:233 or .A:234 or .A:235 or .A:237 or .A:248 or .A:263 or .A:266 or .A:267 or .A:268 or .A:269 or .A:281 or .A:282 or .A:283 or .A:284 or .A:285 or .A:286 or .A:287 or .A:289 or .A:290 or .A:293 or .A:340 or .A:341 or .A:342 or .A:343 or .A:353 or .A:354 or .A:355; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG202
2.296
THR203
4.528
VAL204
2.685
ALA205
2.531
ARG206
2.258
ILE208
2.954
VAL214
2.648
GLY215
4.456
VAL222
2.529
TRP223
4.920
ARG224
4.616
TRP227
2.387
GLU230
2.916
VAL232
4.108
ALA233
2.265
VAL234
3.515
LYS235
2.441
PHE237
4.969
GLU248
3.689
LEU263
2.808
ILE266
2.392
|
|||||
| Ligand Name: 2-Imidazolidone | Ligand Info | |||||
| Structure Description | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010947a | PDB:5S81 | ||||
| Method | X-ray diffraction | Resolution | 1.43 Å | Mutation | Yes | [36] |
| PDB Sequence |
RTVARDITLL
211 ECVGKGRYGE221 VWRGSWQGEN231 VAVKIFSSRD241 EKSWFRETEL251 YNTVMLRHEN 261 ILGFIASDMT271 SRHSSTQLWL281 ITHYHEMGSL291 YDYLQLTTLD301 TVSCLRIVLS 311 IASGLAHLHI321 EIFGGKPAIA333 HRDLKSKNIL343 VKKNGQCCIA353 DLGLAVMHRV 376 GTKRYMAPEV386 LDETIQVDCF396 DSYKRVDIWA406 FGLVLWEVAR416 RMVSNGIVED 426 YKPPFYDVVP436 NDPSFEDMRK446 VVCVDQQRPN456 IPNRWFSDPT466 LTSLAKLMKE 476 CWYQNPSARL486 TALRIKKTLT496 KID
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XJV or .XJV2 or .XJV3 or :3XJV;style chemicals stick;color identity;select .A:230 or .A:231 or .A:232 or .A:255 or .A:256 or .A:257 or .A:258 or .A:259 or .A:266 or .A:283 or .A:284 or .A:285 or .A:318 or .A:323 or .A:328 or .A:329; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1,2-Thiazetidine 1,1-dioxide | Ligand Info | |||||
| Structure Description | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010918a | PDB:5S7R | ||||
| Method | X-ray diffraction | Resolution | 1.46 Å | Mutation | Yes | [37] |
| PDB Sequence |
RTVARDITLL
211 ECVGKGRYGE221 VWRGSWQGEN231 VAVKIFSSRD241 EKSWFRETEL251 YNTVMLRHEN 261 ILGFIASDMT271 SRHSSTQLWL281 ITHYHEMGSL291 YDYLQLTTLD301 TVSCLRIVLS 311 IASGLAHLHI321 EIFGGKPAIA333 HRDLKSKNIL343 VKKNGQCCIA353 DLGLAVMHRV 376 GTKRYMAPEV386 LDETIQVDCF396 DSYKRVDIWA406 FGLVLWEVAR416 RMVSNGIVED 426 YKPPFYDVVP436 NDPSFEDMRK446 VVCVDQQRPN456 IPNRWFSDPT466 LTSLAKLMKE 476 CWYQNPSARL486 TALRIKKTLT496 KID
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XGS or .XGS2 or .XGS3 or :3XGS;style chemicals stick;color identity;select .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:235 or .A:236 or .A:237 or .A:238 or .A:294 or .A:298 or .A:299 or .A:300 or .A:301 or .A:304 or .A:361 or .A:394 or .A:395 or .A:396 or .A:462 or .A:468; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY215
3.450
LYS216
3.005
GLY217
2.693
ARG218
4.483
TYR219
4.609
GLY220
3.404
GLU221
3.405
VAL222
3.531
LYS235
3.973
ILE236
3.295
PHE237
4.302
SER238
3.408
|
|||||
| Ligand Name: 4-[4-[(Dimethylamino)methyl]-2,5-Dimethoxy-Phenyl]-2-Methyl-2,7-Naphthyridin-1-One | Ligand Info | |||||
| Structure Description | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound BI-9564 | PDB:6TN8 | ||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | No | [38] |
| PDB Sequence |
VARDITLLEC
213 VGKGRYGEVW223 RGSWQGENVA233 VKIFSSRDEK243 SWFRETELYN253 TVMLRHENIL 263 GFIASDMTSR273 HSSTQLWLIT283 HYHEMGSLYD293 YLQLTTLDTV303 SCLRIVLSIA 313 SGLAHLHIEI323 FGTQGKPAIA333 HRDLKSKNIL343 VKKNGQCCIA353 DLGLAVMHSQ 363 STNQLDVGNN373 PRVGTKRYMA383 PEVLDETIQV393 DCFDSYKRVD403 IWAFGLVLWE 413 VARRMVSNGI423 VEDYKPPFYD433 VVPNDPSFED443 MRKVVCVDQQ453 RPNIPNRWFS 463 DPTLTSLAKL473 MKECWYQNPS483 ARLTALRIKK493 TLTKID
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5U6 or .5U62 or .5U63 or :35U6;style chemicals stick;color identity;select .A:214 or .A:222 or .A:233 or .A:234 or .A:235 or .A:237 or .A:248 or .A:263 or .A:281 or .A:282 or .A:283 or .A:284 or .A:285 or .A:286 or .A:287 or .A:289 or .A:290 or .A:293 or .A:340 or .A:341 or .A:343 or .A:353 or .A:354 or .A:355 or .A:356; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL214
3.405
VAL222
3.702
ALA233
2.950
VAL234
3.459
LYS235
2.781
PHE237
2.900
GLU248
2.566
LEU263
3.544
LEU281
2.903
ILE282
4.060
THR283
2.705
HIS284
2.290
TYR285
3.316
|
|||||
| Ligand Name: Thietane 1,1-dioxide | Ligand Info | |||||
| Structure Description | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010960a | PDB:5S8B | ||||
| Method | X-ray diffraction | Resolution | 1.64 Å | Mutation | Yes | [39] |
| PDB Sequence |
QRTVARDITL
210 LECVGKGRYG220 EVWRGSWQGE230 NVAVKIFSSR240 DEKSWFRETE250 LYNTVMLRHE 260 NILGFIASDM270 TSRHSSTQLW280 LITHYHEMGS290 LYDYLQLTTL300 DTVSCLRIVL 310 SIASGLAHLH320 IEIFGGKPAI332 AHRDLKSKNI342 LVKKNGQCCI352 ADLGLAVMHR 375 VGTKRYMAPE385 VLDETIQVDC395 FDSYKRVDIW405 AFGLVLWEVA415 RRMVSNGIVE 425 DYKPPFYDVV435 PNDPSFEDMR445 KVVCVDQQRP455 NIPNRWFSDP465 TLTSLAKLMK 475 ECWYQNPSAR485 LTALRIKKTL495 TKID
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XFV or .XFV2 or .XFV3 or :3XFV;style chemicals stick;color identity;select .A:255 or .A:256 or .A:257 or .A:258 or .A:294 or .A:295 or .A:296 or .A:297 or .A:298 or .A:299 or .A:300 or .A:301 or .A:304 or .A:318 or .A:323 or .A:328 or .A:329 or .A:417 or .A:425 or .A:426 or .A:427; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL255
3.603
MET256
3.488
LEU257
3.364
ARG258
3.039
TYR294
3.440
LEU295
4.173
GLN296
2.914
LEU297
3.293
THR298
3.207
THR299
2.882
LEU300
3.289
|
|||||
| Ligand Name: Cyclopropyl-[4-[6-[5-(4-ethoxy-1-propan-2-yl-piperidin-4-yl)pyridin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone | Ligand Info | |||||
| Structure Description | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K3007 | PDB:6T8N | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | Yes | [40] |
| PDB Sequence |
TVARDITLLE
212 CVGKGRYGEV222 WRGSWQGENV232 AVKIFSSRDE242 KSWFRETELY252 NTVMLRHENI 262 LGFIASDMTS272 STQLWLITHY285 HEMGSLYDYL295 QLTTLDTVSC305 LRIVLSIASG 315 LAHLHIEIFG325 TQGKPAIAHR335 DLKSKNILVK345 KNGQCCIADL355 GLAVMHSQST 365 NQLDVGNNPR375 VGTKRYMAPE385 VLDETIQVDC395 FDSYKRVDIW405 AFGLVLWEVA 415 RRMVSNGIVE425 DYKPPFYDVV435 PNDPSFEDMR445 KVVCVDQQRP455 NIPNRWFSDP 465 TLTSLAKLMK475 ECWYQNPSAR485 LTALRIKKTL495 TKI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MVE or .MVE2 or .MVE3 or :3MVE;style chemicals stick;color identity;select .A:212 or .A:213 or .A:214 or .A:215 or .A:219 or .A:222 or .A:233 or .A:235 or .A:263 or .A:283 or .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:289 or .A:290 or .A:293 or .A:297 or .A:338 or .A:340 or .A:341 or .A:342 or .A:343 or .A:353 or .A:354 or .A:375; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU212
2.612
CYS213
3.404
VAL214
2.388
GLY215
4.546
TYR219
2.999
VAL222
2.536
ALA233
2.924
LYS235
2.304
LEU263
2.372
THR283
2.798
HIS284
2.528
TYR285
2.905
HIS286
2.277
GLU287
2.805
|
|||||
| Ligand Name: N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine | Ligand Info | |||||
| Structure Description | Crystal structure of human ALK2 kinase domain with R206H mutation in complex with a bicyclic pyrazole inhibitor RK-73134 | PDB:7C3G | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [41] |
| PDB Sequence |
TVAHQITLLE
212 CVGKGRYGEV222 WRGSWQGENV232 AVKIFSSRDE242 KSWFRETELY252 NTVMLRHENI 262 LGFIASDMTS272 RSTQLWLITH284 YHEMGSLYDY294 LQLTTLDTVS304 CLRIVLSIAS 314 GLAHLHIEIF324 GQGKPAIAHR335 DLKSKNILVK345 KNGQCCIADL355 GLAVMHSQST 365 NQLDVGNNPR375 VGTKRYMAPE385 VLDETIQVDC395 FDSYKRVDIW405 AFGLVLWEVA 415 RRMVSNGIVE425 DYKPPFYDVV435 PNDPSFEDMR445 KVVCVDQQRP455 NIPNRWFSDP 465 TLTSLAKLMK475 ECWYQNPSAR485 LTALRIKKTL495 TKID
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FH0 or .FH02 or .FH03 or :3FH0;style chemicals stick;color identity;select .A:214 or .A:219 or .A:222 or .A:233 or .A:234 or .A:235 or .A:248 or .A:263 or .A:281 or .A:283 or .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:289 or .A:290 or .A:293 or .A:340 or .A:343 or .A:353 or .A:354; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL214
3.568
TYR219
3.890
VAL222
3.577
ALA233
3.392
VAL234
4.581
LYS235
3.509
GLU248
4.814
LEU263
3.603
LEU281
3.830
THR283
3.504
HIS284
3.304
|
|||||
| Ligand Name: 4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline | Ligand Info | |||||
| Structure Description | Crystal structure of the ACVR1 kinase domain in complex with LDN-193189 | PDB:3Q4U | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | Yes | [42] |
| PDB Sequence |
RTVARDITLL
211 ECVGKGRYGE221 VWRGSWQGEN231 VAVKIFSSRD241 EKSWFRETEL251 YNTVMLRHEN 261 ILGFIASDMT271 SRHSSTQLWL281 ITHYHEMGSL291 YDYLQLTTLD301 TVSCLRIVLS 311 IASGLAHLHI321 EIFGTQGKPA331 IAHRDLKSKN341 ILVKKNGQCC351 IADLGLAVMH 361 SQSTNQLDVG371 NNPRVGTKRY381 MAPEVLDETI391 QVDCFDSYKR401 VDIWAFGLVL 411 WEVARRMVSN421 GIVEDYKPPF431 YDVVPNDPSF441 EDMRKVVCVD451 QQRPNIPNRW 461 FSDPTLTSLA471 KLMKECWYQN481 PSARLTALRI491 KKTLTKID
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LDN or .LDN2 or .LDN3 or :3LDN;style chemicals stick;color identity;select .A:214 or .A:222 or .A:233 or .A:235 or .A:263 or .A:281 or .A:283 or .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:289 or .A:290 or .A:293 or .A:340 or .A:341 or .A:343 or .A:353 or .A:354; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL214
3.635
VAL222
3.493
ALA233
3.538
LYS235
3.763
LEU263
3.473
LEU281
4.768
THR283
3.236
HIS284
3.558
TYR285
3.519
HIS286
3.188
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 5-methyl-6-quinolin-5-yl-3~{H}-quinazolin-4-one | Ligand Info | |||||
| Structure Description | Crystal structure of the ACVR1 (ALK2) kinase in complex with a Quinazolinone based ALK2 inhibitor with a 5-methyl core. | PDB:6GI6 | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | Yes | [43] |
| PDB Sequence |
RTVARDITLL
211 ECVGKGRYGE221 VWRGSWQGEN231 VAVKIFSSRD241 EKSWFRETEL251 YNTVMLRHEN 261 ILGFIASDMT271 SRHSSTQLWL281 ITHYHEMGSL291 YDYLQLTTLD301 TVSCLRIVLS 311 IASGLAHLHI321 EIFGTQGKPA331 IAHRDLKSKN341 ILVKKNGQCC351 IADLGLAVMH 361 SQSTNQLDVG371 NNPRVGTKRY381 MAPEVLDETI391 QVDCFDSYKR401 VDIWAFGLVL 411 WEVARRMVSN421 GIVEDYKPPF431 YDVVPNDPSF441 EDMRKVVCVD451 QQRPNIPNRW 461 FSDPTLTSLA471 KLMKECWYQN481 PSARLTALRI491 KKTLTKID
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EZB or .EZB2 or .EZB3 or :3EZB;style chemicals stick;color identity;select .A:214 or .A:222 or .A:233 or .A:234 or .A:235 or .A:248 or .A:263 or .A:281 or .A:282 or .A:283 or .A:284 or .A:285 or .A:286 or .A:287 or .A:289 or .A:290 or .A:340 or .A:341 or .A:343 or .A:353 or .A:354; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL214
3.611
VAL222
3.580
ALA233
2.929
VAL234
3.854
LYS235
3.460
GLU248
4.815
LEU263
2.987
LEU281
3.040
ILE282
4.919
THR283
3.017
HIS284
3.400
|
|||||
| Ligand Name: 1-{3-[6-(tetrahydro-2H-pyran-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl}ethanone | Ligand Info | |||||
| Structure Description | Crystal structure of the ACVR1 kinase domain in complex with the imidazo[1,2-b]pyridazine inhibitor K00507 | PDB:3OOM | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [44] |
| PDB Sequence |
TVARDITLLE
212 CVGKGRYGEV222 WRGSWQGENV232 AVKIFSSRDE242 KSWFRETELY252 NTVMLRHENI 262 LGFIASDMTS272 RHSSTQLWLI282 THYHEMGSLY292 DYLQLTTLDT302 VSCLRIVLSI 312 ASGLAHLHIE322 IFGTQGKPAI332 AHRDLKSKNI342 LVKKNGQCCI352 ADLGLAVMHS 362 QSTNQLDVGN372 NPRVGTKRYM382 APEVLDETIQ392 VDCFDSYKRV402 DIWAFGLVLW 412 EVARRMVSNG422 IVEDYKPPFY432 DVVPNDPSFE442 DMRKVVCVDQ452 QRPNIPNRWF 462 SDPTLTSLAK472 LMKECWYQNP482 SARLTALRIK492 KTLTKID
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .507 or .5072 or .5073 or :3507;style chemicals stick;color identity;select .A:214 or .A:215 or .A:219 or .A:222 or .A:233 or .A:235 or .A:263 or .A:283 or .A:284 or .A:285 or .A:286 or .A:287 or .A:289 or .A:290 or .A:293 or .A:340 or .A:341 or .A:343 or .A:353 or .A:354; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL214
3.708
GLY215
3.974
TYR219
3.364
VAL222
3.586
ALA233
3.388
LYS235
4.012
LEU263
3.943
THR283
3.637
HIS284
3.558
TYR285
3.646
|
|||||
| Ligand Name: N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine | Ligand Info | |||||
| Structure Description | Crystal structure of human ALK2 kinase domain with R206H mutation in complex with RK-59638 | PDB:6ACR | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | Yes | [45] |
| PDB Sequence |
TVAHQITLLE
212 CVGKGRYGEV222 WRGSWQGENV232 AVKIFSSRDE242 KSWFRETELY252 NTVMLRHENI 262 LGFIASDMTS272 RHSSTQLWLI282 THYHEMGSLY292 DYLQLTTLDT302 VSCLRIVLSI 312 ASGLAHLHIE322 IFGGKPAIAH334 RDLKSKNILV344 KKNGQCCIAD354 LGLAVMHSQS 364 TNQLDVGNNP374 RVGTKRYMAP384 EVLDETIQVD394 CFDSYKRVDI404 WAFGLVLWEV 414 ARRMVSNGIV424 EDYKPPFYDV434 VPNDPSFEDM444 RKVVCVDQQR454 PNIPNRWFSD 464 PTLTSLAKLM474 KECWYQNPSA484 RLTALRIKKT494 LTKI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9TO or .9TO2 or .9TO3 or :39TO;style chemicals stick;color identity;select .A:214 or .A:222 or .A:233 or .A:235 or .A:248 or .A:263 or .A:281 or .A:283 or .A:284 or .A:285 or .A:286 or .A:287 or .A:289 or .A:290 or .A:293 or .A:340 or .A:341 or .A:343 or .A:353 or .A:354; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL214
3.287
VAL222
3.925
ALA233
3.447
LYS235
3.841
GLU248
4.442
LEU263
3.651
LEU281
3.579
THR283
3.020
HIS284
3.407
TYR285
3.038
|
|||||
| Ligand Name: 5-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline | Ligand Info | |||||
| Structure Description | Crystal structure of the ACVR1 (ALK2) kinase in complex with LDN-212854 | PDB:5OXG | ||||
| Method | X-ray diffraction | Resolution | 2.13 Å | Mutation | Yes | [46] |
| PDB Sequence |
TVARDITLLE
212 CVGKGRYGEV222 WRGSWQGENV232 AVKIFSSRDE242 KSWFRETELY252 NTVMLRHENI 262 LGFIASDMTS272 STQLWLITHY285 HEMGSLYDYL295 QLTTLDTVSC305 LRIVLSIASG 315 LAHLHIEIFG325 TQGKPAIAHR335 DLKSKNILVK345 KNGQCCIADL355 GLAVMHSQST 365 NQLDVGNNPR375 VGTKRYMAPE385 VLDETIQVDC395 FDSYKRVDIW405 AFGLVLWEVA 415 RRMVSNGIVE425 DYKPPFYDVV435 PNDPSFEDMR445 KVVCVDQQRP455 NIPNRWFSDP 465 TLTSLAKLMK475 ECWYQNPSAR485 LTALRIKKTL495 TKI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B4B or .B4B2 or .B4B3 or :3B4B;style chemicals stick;color identity;select .A:214 or .A:222 or .A:233 or .A:235 or .A:263 or .A:281 or .A:283 or .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:289 or .A:290 or .A:293 or .A:340 or .A:341 or .A:343 or .A:353 or .A:354; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL214
3.600
VAL222
3.459
ALA233
3.503
LYS235
3.728
LEU263
3.661
LEU281
4.524
THR283
3.254
HIS284
3.444
TYR285
3.577
HIS286
3.355
|
|||||
| Ligand Name: 4-Methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine | Ligand Info | |||||
| Structure Description | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2158 | PDB:7A21 | ||||
| Method | X-ray diffraction | Resolution | 2.14 Å | Mutation | Yes | [47] |
| PDB Sequence |
TVARDITLLE
212 CVGKGRYGEV222 WRGSWQGENV232 AVKIFSSRDE242 KSWFRETELY252 NTVMLRHENI 262 LGFIASDMTS272 RHSSTQLWLI282 THYHEMGSLY292 DYLQLTTLDT302 VSCLRIVLSI 312 ASGLAHLHIE322 IFGTQGKPAI332 AHRDLKSKNI342 LVKKNGQCCI352 ADLGLAVMHS 362 QSTNQLDVGN372 NPRVGTKRYM382 APEVLDETIQ392 VDCFDSYKRV402 DIWAFGLVLW 412 EVARRMVSNG422 IVEDYKPPFY432 DVVPNDPSFE442 DMRKVVCVDQ452 QRPNIPNRWF 462 SDPTLTSLAK472 LMKECWYQNP482 SARLTALRIK492 KTLTKI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QWQ or .QWQ2 or .QWQ3 or :3QWQ;style chemicals stick;color identity;select .A:214 or .A:215 or .A:222 or .A:233 or .A:234 or .A:235 or .A:248 or .A:263 or .A:281 or .A:282 or .A:283 or .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:289 or .A:290 or .A:293 or .A:297 or .A:340 or .A:341 or .A:342 or .A:343 or .A:353 or .A:354 or .A:355; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL214
3.531
GLY215
4.754
VAL222
3.142
ALA233
2.657
VAL234
3.455
LYS235
2.736
GLU248
2.670
LEU263
3.240
LEU281
2.636
ILE282
4.268
THR283
2.732
HIS284
3.245
TYR285
2.756
HIS286
2.364
|
|||||
| Ligand Name: 3-[6-Amino-5-(3,4,5-Trimethoxyphenyl)pyridin-3-Yl]phenol | Ligand Info | |||||
| Structure Description | Crystal structure of the ACVR1 kinase in complex with a 2-aminopyridine inhibitor | PDB:3MTF | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [42] |
| PDB Sequence |
TVARDITLLE
212 CVGKGRYGEV222 WRGSWQGENV232 AVKIFSSRDE242 KSWFRETELY252 NTVMLRHENI 262 LGFIASDMTS272 RHSSTQLWLI282 THYHEMGSLY292 DYLQLTTLDT302 VSCLRIVLSI 312 ASGLAHLHIE322 IFGTQGKPAI332 AHRDLKSKNI342 LVKKNGQCCI352 ADLGLAVMHS 362 QSTNQLDVGN372 NPRVGTKRYM382 APEVLDETIQ392 VDCFDSYKRV402 DIWAFGLVLW 412 EVARRMVSNG422 IVEDYKPPFY432 DVVPNDPSFE442 DMRKVVCVDQ452 QRPNIPNRWF 462 SDPTLTSLAK472 LMKECWYQNP482 SARLTALRIK492 KTLTKI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A3F or .A3F2 or .A3F3 or :3A3F;style chemicals stick;color identity;select .A:214 or .A:222 or .A:233 or .A:234 or .A:235 or .A:248 or .A:263 or .A:281 or .A:282 or .A:283 or .A:284 or .A:285 or .A:286 or .A:287 or .A:289 or .A:290 or .A:293 or .A:340 or .A:341 or .A:343 or .A:353 or .A:354; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL214
3.785
VAL222
3.855
ALA233
3.433
VAL234
3.916
LYS235
3.326
GLU248
3.690
LEU263
3.596
LEU281
3.453
ILE282
4.837
THR283
3.200
HIS284
2.886
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2,5-dimethyl-6-quinolin-4-yl-3~{H}-quinazolin-4-one | Ligand Info | |||||
| Structure Description | Crystal structure of the ACVR1 (ALK2) kinase in complex with a Quinazolinone based ALK2 inhibitor with a 2, 5-dimethyl core. | PDB:6GIP | ||||
| Method | X-ray diffraction | Resolution | 2.17 Å | Mutation | Yes | [43] |
| PDB Sequence |
VARDITLLEC
213 VGKGRYGEVW223 RGSWQGENVA233 VKIFSSRDEK243 SWFRETELYN253 TVMLRHENIL 263 GFIASDMTSR273 HSSTQLWLIT283 HYHEMGSLYD293 YLQLTTLDTV303 SCLRIVLSIA 313 SGLAHLHIEI323 FGTQGKPAIA333 HRDLKSKNIL343 VKKNGQCCIA353 DLGLAVMHSQ 363 STNQLDVGNN373 PRVGTKRYMA383 PEVLDETIQV393 DCFDSYKRVD403 IWAFGLVLWE 413 VARRMVSNGI423 VEDYKPPFYD433 VVPNDPSFED443 MRKVVCVDQQ453 RPNIPNRWFS 463 DPTLTSLAKL473 MKECWYQNPS483 ARLTALRIKK493 TLTKID
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EUN or .EUN2 or .EUN3 or :3EUN;style chemicals stick;color identity;select .A:214 or .A:222 or .A:233 or .A:234 or .A:235 or .A:248 or .A:263 or .A:281 or .A:282 or .A:283 or .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:289 or .A:340 or .A:341 or .A:343 or .A:353 or .A:354; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL214
3.648
VAL222
3.099
ALA233
2.855
VAL234
3.138
LYS235
3.283
GLU248
4.074
LEU263
2.980
LEU281
2.727
ILE282
4.114
THR283
3.343
HIS284
3.400
|
|||||
| Ligand Name: 3-(4-Morpholin-4-ylphenyl)-6-quinolin-4-yl-quinazolin-4-one | Ligand Info | |||||
| Structure Description | Crystal structure of the ACVR1 (ALK2) kinase in complex with an Quinazolinone based ALK2 inhibitor with a 4-morpholinophenyl solvent accessible group. | PDB:6GIN | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [43] |
| PDB Sequence |
VARDITLLEC
213 VGKGRYGEVW223 RGSWQGENVA233 VKIFSSRDEK243 SWFRETELYN253 TVMLRHENIL 263 GFIASDMTSR273 HSSTQLWLIT283 HYHEMGSLYD293 YLQLTTLDTV303 SCLRIVLSIA 313 SGLAHLHIEI323 FGTQGKPAIA333 HRDLKSKNIL343 VKKNGQCCIA353 DLGLAVMHSQ 363 STNQLDVGNN373 PRVGTKRYMA383 PEVLDETIQV393 DCFDSYKRVD403 IWAFGLVLWE 413 VARRMVSNGI423 VEDYKPPFYD433 VVPNDPSFED443 MRKVVCVDQQ453 RPNIPNRWFS 463 DPTLTSLAKL473 MKECWYQNPS483 ARLTALRIKK493 TLTKID
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IR2 or .IR22 or .IR23 or :3IR2;style chemicals stick;color identity;select .A:214 or .A:222 or .A:233 or .A:235 or .A:248 or .A:263 or .A:281 or .A:283 or .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:289 or .A:290 or .A:293 or .A:297 or .A:340 or .A:341 or .A:343 or .A:353 or .A:354; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL214
3.703
VAL222
3.694
ALA233
3.380
LYS235
3.540
GLU248
4.675
LEU263
3.628
LEU281
4.283
THR283
3.264
HIS284
3.165
TYR285
3.221
HIS286
2.919
|
|||||
| Ligand Name: Imidazopyridazin 1 | Ligand Info | |||||
| Structure Description | Crystal structure of the ACVR1 kinase domain in complex with the imidazo[1,2-b]pyridazine inhibitor K00135 | PDB:4DYM | ||||
| Method | X-ray diffraction | Resolution | 2.42 Å | Mutation | Yes | [48] |
| PDB Sequence |
QITLLECVGK
216 GRYGEVWRGS226 WQGENVAVKI236 FSSRDEKSWF246 RETELYNTVM256 LRHENILGFI 266 ASDMTSRHSS276 TQLWLITHYH286 EMGSLYDYLQ296 LTTLDTVSCL306 RIVLSIASGL 316 AHLHIEIFGT326 QGKPAIAHRD336 LKSKNILVKK346 NGQCCIADLG356 LAVMHSQSTN 366 QLDVGNNPRV376 GTKRYMAPEV386 LDETIQVDCF396 DSYKRVDIWA406 FGLVLWEVAR 416 RMVSNGIVED426 YKPPFYDVVP436 NDPSFEDMRK446 VVCVDQQRPN456 IPNRWFSDPT 466 LTSLAKLMKE476 CWYQNPSARL486 TALRIKKTLT496 KID
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IYZ or .IYZ2 or .IYZ3 or :3IYZ;style chemicals stick;color identity;select .A:214 or .A:219 or .A:222 or .A:233 or .A:235 or .A:263 or .A:283 or .A:284 or .A:285 or .A:286 or .A:289 or .A:290 or .A:293 or .A:340 or .A:341 or .A:343 or .A:353 or .A:354; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-{4-[5-(3,4,5-Trimethoxyphenyl)pyridin-3-Yl]phenyl}piperazine | Ligand Info | |||||
| Structure Description | Crystal structure of the ACVR1 kinase in complex with LDN-213844 | PDB:4BGG | ||||
| Method | X-ray diffraction | Resolution | 2.56 Å | Mutation | Yes | [49] |
| PDB Sequence |
TVARDITLLE
212 CVGKGRYGEV222 WRGSWQGENV232 AVKIFSSRDE242 KSWFRETELY252 NTVMLRHENI 262 LGFIASDMTS272 RHSSTQLWLI282 THYHEMGSLY292 DYLQLTTLDT302 VSCLRIVLSI 312 ASGLAHLHIE322 IFGTQGKPAI332 AHRDLKSKNI342 LVKKNGQCCI352 ADLGLAVMHS 362 QSTNQLDVGN372 NPRVGTKRYM382 APEVLDETIQ392 VDCFDSYKRV402 DIWAFGLVLW 412 EVARRMVSNG422 IVEDYKPPFY432 DVVPNDPSFE442 DMRKVVCVDQ452 QRPNIPNRWF 462 SDPTLTSLAK472 LMKECWYQNP482 SARLTALRIK492 KTLTKI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .844 or .8442 or .8443 or :3844;style chemicals stick;color identity;select .A:214 or .A:222 or .A:233 or .A:234 or .A:235 or .A:248 or .A:263 or .A:281 or .A:282 or .A:283 or .A:284 or .A:285 or .A:286 or .A:287 or .A:289 or .A:290 or .A:293 or .A:340 or .A:341 or .A:343 or .A:353 or .A:354; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL214
3.757
VAL222
3.834
ALA233
3.450
VAL234
4.224
LYS235
3.452
GLU248
3.655
LEU263
3.990
LEU281
3.728
ILE282
4.873
THR283
3.353
HIS284
3.677
|
|||||
| Ligand Name: 2-Methoxy-4-[4-methyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2149 | PDB:6T6D | ||||
| Method | X-ray diffraction | Resolution | 2.56 Å | Mutation | Yes | [50] |
| PDB Sequence |
VARDITLLEC
213 VGKGRYGEVW223 RGSWQGENVA233 VKIFSSRDEK243 SWFRETELYN253 TVMLRHENIL 263 GFIASDMTSR273 HSSTQLWLIT283 HYHEMGSLYD293 YLQLTTLDTV303 SCLRIVLSIA 313 SGLAHLHIEI323 FGTQGKPAIA333 HRDLKSKNIL343 VKKNGQCCIA353 DLGLAVMHSQ 363 STNLDVPRVG377 TKRYMAPEVL387 DETIQVDCFD397 SYKRVDIWAF407 GLVLWEVARR 417 MVSNGIVEDY427 KPPFYDVVPN437 DPSFEDMRKV447 VCVDQQRPNI457 PNRWFSDPTL 467 TSLAKLMKEC477 WYQNPSARLT487 ALRIKKTLTK497 ID
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MM8 or .MM82 or .MM83 or :3MM8;style chemicals stick;color identity;select .A:214 or .A:222 or .A:233 or .A:234 or .A:235 or .A:237 or .A:248 or .A:263 or .A:281 or .A:282 or .A:283 or .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:289 or .A:290 or .A:293 or .A:341 or .A:343 or .A:353 or .A:354 or .A:355; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL214
3.331
VAL222
3.254
ALA233
2.785
VAL234
3.640
LYS235
3.143
PHE237
4.593
GLU248
2.152
LEU263
3.408
LEU281
2.672
ILE282
4.077
THR283
2.332
HIS284
3.097
|
|||||
| Ligand Name: Cyclical Inhibitor Od36 | Ligand Info | |||||
| Structure Description | Crystal structure of the ACVR1 (ALK2) kinase in complex with cyclical inhibitor OD36. | PDB:5OY6 | ||||
| Method | X-ray diffraction | Resolution | 2.56 Å | Mutation | Yes | [51] |
| PDB Sequence |
VARDITLLEC
213 VGKGRYGEVW223 RGSWQGENVA233 VKIFSSRDEK243 SWFRETELYN253 TVMLRHENIL 263 GFIASDMTSR273 HSSTQLWLIT283 HYHEMGSLYD293 YLQLTTLDTV303 SCLRIVLSIA 313 SGLAHLHIEI323 FGTQGKPAIA333 HRDLKSKNIL343 VKKNGQCCIA353 DLGLAVMHSQ 363 LDVGNNPRVG377 TKRYMAPEVL387 DETIQVDCFD397 SYKRVDIWAF407 GLVLWEVARR 417 MVSNGIVEDY427 KPPFYDVVPN437 DPSFEDMRKV447 VCVDQQRPNI457 PNRWFSDPTL 467 TSLAKLMKEC477 WYQNPSARLT487 ALRIKKTLTK497 I
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B4E or .B4E2 or .B4E3 or :3B4E;style chemicals stick;color identity;select .A:214 or .A:215 or .A:219 or .A:222 or .A:233 or .A:235 or .A:263 or .A:281 or .A:283 or .A:284 or .A:285 or .A:286 or .A:289 or .A:290 or .A:293 or .A:340 or .A:341 or .A:343 or .A:353 or .A:354; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL214
2.836
GLY215
4.086
TYR219
4.240
VAL222
3.724
ALA233
3.167
LYS235
3.744
LEU263
3.309
LEU281
3.620
THR283
3.362
HIS284
3.209
|
|||||
| Ligand Name: 4-(1-ethyl-3-pyridin-3-yl-pyrazol-4-yl)-~{N}-(4-piperazin-1-ylphenyl)pyrimidin-2-amine | Ligand Info | |||||
| Structure Description | Crystal structure of human ALK2 kinase domain with R206H mutation in complex with RK-71807 | PDB:6JUX | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | Yes | [52] |
| PDB Sequence |
TVAHQITLLE
212 CVGKGRYGEV222 WRGSWQGENV232 AVKIFSSRDE242 KSWFRETELY252 NTVMLRHENI 262 LGFIASDMTS272 RHSSTQLWLI282 THYHEMGSLY292 DYLQLTTLDT302 VSCLRIVLSI 312 ASGLAHLHIE322 IFGGKPAIAH334 RDLKSKNILV344 KKNGQCCIAD354 LGLAVMHSQS 364 TNQLDVGNNP374 RVGTKRYMAP384 EVLDETIQVD394 CFDSYKRVDI404 WAFGLVLWEV 414 ARRMVSNGIV424 EDYKPPFYDV434 VPNDPSFEDM444 RKVVCVDQQR454 PNIPNRWFSD 464 PTLTSLAKLM474 KECWYQNPSA484 RLTALRIKKT494 LTKID
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C9U or .C9U2 or .C9U3 or :3C9U;style chemicals stick;color identity;select .A:214 or .A:219 or .A:222 or .A:233 or .A:234 or .A:235 or .A:248 or .A:263 or .A:281 or .A:283 or .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:289 or .A:290 or .A:293 or .A:340 or .A:341 or .A:343 or .A:353 or .A:354; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL214
3.427
TYR219
3.472
VAL222
3.695
ALA233
3.438
VAL234
4.540
LYS235
3.590
GLU248
4.829
LEU263
3.668
LEU281
3.662
THR283
3.473
HIS284
3.340
TYR285
3.384
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound Momelotinib | ||||
| REF 2 | Mutant ACVR1 Arrests Glial Cell Differentiation to Drive Tumorigenesis in Pediatric Gliomas. Cancer Cell. 2020 Mar 16;37(3):308-323.e12. | ||||
| REF 3 | Saracatinib is an efficacious clinical candidate for fibrodysplasia ossificans progressiva. JCI Insight. 2021 Apr 22;6(8):e95042. | ||||
| REF 4 | Crystal Structure of Human Acvr1 (Alk2) in Complex with Fkbp12.6 And Dorsomorphin | ||||
| REF 5 | Structural basis for ALK2/BMPR2 receptor complex signaling through kinase domain oligomerization. Nat Commun. 2021 Aug 16;12(1):4950. | ||||
| REF 6 | XChem group deposition | ||||
| REF 7 | XChem group deposition | ||||
| REF 8 | XChem group deposition | ||||
| REF 9 | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2117 | ||||
| REF 10 | XChem group deposition | ||||
| REF 11 | XChem group deposition | ||||
| REF 12 | XChem group deposition | ||||
| REF 13 | XChem group deposition | ||||
| REF 14 | XChem group deposition | ||||
| REF 15 | XChem group deposition | ||||
| REF 16 | XChem group deposition | ||||
| REF 17 | XChem group deposition | ||||
| REF 18 | XChem group deposition | ||||
| REF 19 | XChem group deposition | ||||
| REF 20 | XChem group deposition | ||||
| REF 21 | XChem group deposition | ||||
| REF 22 | XChem group deposition | ||||
| REF 23 | XChem group deposition | ||||
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| REF 34 | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2118 | ||||
| REF 35 | Leveraging an Open Science Drug Discovery Model to Develop CNS-Penetrant ALK2 Inhibitors for the Treatment of Diffuse Intrinsic Pontine Glioma. J Med Chem. 2020 Sep 10;63(17):10061-10085. | ||||
| REF 36 | XChem group deposition | ||||
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| REF 38 | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound BI-9564 | ||||
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| REF 40 | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K3007 | ||||
| REF 41 | Novel bicyclic pyrazoles as potent ALK2 (R206H) inhibitors for the treatment of fibrodysplasia ossificans progressiva. Bioorg Med Chem Lett. 2021 Apr 15;38:127858. | ||||
| REF 42 | A new class of small molecule inhibitor of BMP signaling. PLoS One. 2013 Apr 30;8(4):e62721. | ||||
| REF 43 | Novel Quinazolinone Inhibitors of ALK2 Flip between Alternate Binding Modes: Structure-Activity Relationship, Structural Characterization, Kinase Profiling, and Cellular Proof of Concept. J Med Chem. 2018 Aug 23;61(16):7261-7272. | ||||
| REF 44 | Crystal structure of the ACVR1 kinase domain in complex with the imidazo[1,2-b]pyridazine inhibitor K00507 | ||||
| REF 45 | Bis-Heteroaryl Pyrazoles: Identification of Orally Bioavailable Inhibitors of Activin Receptor-Like Kinase-2 (R206H). Chem Pharm Bull (Tokyo). 2019;67(3):224-235. | ||||
| REF 46 | Structural basis for the potent and selective binding of LDN-212854 to the BMP receptor kinase ALK2. Bone. 2018 Apr;109:251-258. | ||||
| REF 47 | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2153 | ||||
| REF 48 | Crystal structure of the ACVR1 kinase domain in complex with the imidazo[1,2-b]pyridazine inhibitor K00135 | ||||
| REF 49 | Structure-activity relationship of 3,5-diaryl-2-aminopyridine ALK2 inhibitors reveals unaltered binding affinity for fibrodysplasia ossificans progressiva causing mutants. J Med Chem. 2014 Oct 9;57(19):7900-15. | ||||
| REF 50 | Targeting ALK2: An Open Science Approach to Developing Therapeutics for the Treatment of Diffuse Intrinsic Pontine Glioma. J Med Chem. 2020 May 14;63(9):4978-4996. | ||||
| REF 51 | Establishment and characterization of endothelial colony forming cells as a surrogate model for Fibrodysplasia Ossificans Progressiva | ||||
| REF 52 | Structural Basis of Activin Receptor-Like Kinase 2 (R206H) Inhibition by Bis-heteroaryl Pyrazole-Based Inhibitors for the Treatment of Fibrodysplasia Ossificans Progressiva Identified by the Integration of Ligand-Based and Structure-Based Drug Design Approaches. ACS Omega. 2020 May 12;5(20):11411-11423. | ||||
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