Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
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
ACVR1_HUMAN
Ligand General Information  Top
Ligand Name Dorsomorphin Ligand Info
Canonical SMILES C1CCN(CC1)CCOC2=CC=C(C=C2)C3=CN4C(=C(C=N4)C5=CC=NC=C5)N=C3
InChI 1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2
InChIKey XHBVYDAKJHETMP-UHFFFAOYSA-N
PubChem Compound ID 11524144
Drug Binding Sites of Target  Top
PDB ID: 4C02      Crystal structure of human ACVR1 (ALK2) in complex with FKBP12.6 and dorsomorphin
Method X-ray diffraction Resolution 2.17 Å Mutation No [1]
PDB Sequence
STLADLLDSG
191
SGSGLPFLVQ
201
RTVARQITLL
211
ECVGKGRYGE
221
VWRGSWQGEN
231

VAVKIFSSRD
241
EKSWFRETEL
251
YNTVMLRHEN
261
ILGFIASDMT
271
SRSTQLWLIT
283

HYHEMGSLYD
293
YLQLTTLDTV
303
SCLRIVLSIA
313
SGLAHLHIEI
323
FGTQGKPAIA
333

HRDLKSKNIL
343
VKKNGQCCIA
353
DLGLAVMHSQ
363
STNQLDVPRV
376
GTKRYMAPEV
386

LDETIQVDCF
396
DSYKRVDIWA
406
FGLVLWEVAR
416
RMVSNGIVED
426
YKPPFYDVVP
436

NDPSFEDMRK
446
VVCVDQQRPN
456
IPNRWFSDPT
466
LTSLAKLMKE
476
CWYQNPSARL
486

TALRIKKTLT
496
KID
Residue
Distance (Å)
VAL214
3.713
VAL222
3.652
ALA233
3.390
LYS235
3.826
LEU263
3.417
LEU281
4.530
THR283
3.321
HIS284
3.494
Residue
Distance (Å)
TYR285
3.489
HIS286
2.995
GLU287
3.463
GLY289
3.528
SER290
4.842
LEU343
3.630
ALA353
4.201
ASP354
3.654
PDB ID: 3H9R      Crystal structure of the kinase domain of type I activin receptor (ACVR1) in complex with FKBP12 and dorsomorphin
Method X-ray diffraction Resolution 2.35 Å Mutation No [2]
PDB Sequence
TTNVGDSTLA
181
DLLDHSCTSG
191
SGSGLPFLVQ
201
RTVARQITLL
211
ECVGKGRYGE
221

VWRGSWQGEN
231
VAVKIFSSRD
241
EKSWFRETEL
251
YNTVMLRHEN
261
ILGFIASDMT
271

SSTQLWLITH
284
YHEMGSLYDY
294
LQLTTLDTVS
304
CLRIVLSIAS
314
GLAHLHIEIF
324

GTQGKPAIAH
334
RDLKSKNILV
344
KKNGQCCIAD
354
LGLAVMHRVG
377
TKRYMAPEVL
387

DETIQVDCFD
397
SYKRVDIWAF
407
GLVLWEVARR
417
MVSNGIVEDY
427
KPPFYDVVPN
437

DPSFEDMRKV
447
VCVDQQRPNI
457
PNRWFSDPTL
467
TSLAKLMKEC
477
WYQNPSARLT
487

ALRIKKTLTK
497
ID
Residue
Distance (Å)
GLU212
3.538
CYS213
3.841
VAL214
3.450
VAL222
3.765
ALA233
3.268
LYS235
3.618
LEU263
3.741
LEU281
4.636
THR283
3.494
HIS284
3.440
Residue
Distance (Å)
TYR285
3.646
HIS286
3.139
GLU287
3.597
MET288
4.860
GLY289
3.691
SER290
4.592
LEU343
3.494
ALA353
4.053
ASP354
4.886
References  Top
REF 1 Crystal Structure of Human Acvr1 (Alk2) in Complex with Fkbp12.6 And Dorsomorphin
REF 2 Structure of the bone morphogenetic protein receptor ALK2 and implications for fibrodysplasia ossificans progressiva. J Biol Chem. 2012 Oct 26;287(44):36990-8.

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