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 AMP-PNP Ligand Info
Canonical SMILES C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
InChI 1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKey PVKSNHVPLWYQGJ-KQYNXXCUSA-N
PubChem Compound ID 33113
Drug Binding Sites of Target  Top
PDB ID: 6UNR      Kinase domain of ALK2-K492A/K493A with AMPPNP
Method X-ray diffraction Resolution 2.20 Å Mutation No [1]
PDB Sequence
ITLLECVGKG
217
RYGEVWRGSW
227
ENVAVKIFSS
239
RDEKSWFRET
249
ELYNTVMLRH
259

ENILGFIASD
269
MTSRHSTQLW
280
LITHYHEMGS
290
LYDYLQLTTL
300
DTVSCLRIVL
310

SIASGLAHLH
320
IEIFGTQGKP
330
AIAHRDLKSK
340
NILVKKNGQC
350
CIADLGLAVM
360

HSQSTNQLDV
370
GNNPRVGTKR
380
YMAPEVLDET
390
IQVDCFDSYK
400
RVDIWAFGLV
410

LWEVARRMVS
420
NGIVEDYKPP
430
FYDVVPNDPS
440
FEDMRKVVCV
450
DQQRPNIPNR
460

WFSDPTLTSL
470
AKLMKECWYQ
480
NPSARLTALR
490
IAATLT
Residue
Distance (Å)
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
Residue
Distance (Å)
TYR285
3.847
HIS286
3.292
GLY289
4.324
SER290
3.140
ASP293
3.575
ASP336
4.975
LYS338
1.298
LYS340
3.696
ASN341
4.554
LEU343
3.405
ASP354
4.451
THR378
3.921
PDB ID: 6UNQ      Kinase domain of ALK2-K493A with AMPPNP
Method X-ray diffraction Resolution 2.40 Å Mutation Yes [1]
PDB Sequence
RQITLLECVG
215
KGRYGEVWRG
225
SWQGENVAVK
235
IFSSRDEKSW
245
FRETELYNTV
255

MLRHENILGF
265
IASDMTSRHS
275
STQLWLITHY
285
HEMGSLYDYL
295
QLTTLDTVSC
305

LRIVLSIASG
315
LAHLHIEIFG
325
GKPAIAHRDL
337
KSKNILVKKN
347
GQCCIADLGL
357

AVMHSQSTNQ
367
LDVGNNPRVG
377
TKRYMAPEVL
387
DETIQVDCFD
397
SYKRVDIWAF
407

GLVLWEVARR
417
MVSNGIVEDY
427
KPPFYDVVPN
437
DPSFEDMRKV
447
VCVDQQRPNI
457

PNRWFSDPTL
467
TSLAKLMKEC
477
WYQNPSARLT
487
ALRIKATLT
Residue
Distance (Å)
VAL214
4.033
GLY215
3.879
LYS216
3.775
GLY217
3.013
ARG218
2.501
TYR219
3.737
GLY220
3.309
GLU221
4.844
VAL222
3.360
ALA233
3.108
LYS235
3.594
LEU263
3.956
THR283
3.374
Residue
Distance (Å)
HIS284
3.116
TYR285
3.768
HIS286
3.382
GLY289
4.346
SER290
3.779
ASP293
3.166
ASP336
4.917
LYS338
2.788
LYS340
3.744
ASN341
3.164
LEU343
3.428
ASP354
4.516
THR378
4.312
References  Top
REF 1 Structural basis for ALK2/BMPR2 receptor complex signaling through kinase domain oligomerization. Nat Commun. 2021 Aug 16;12(1):4950.

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