Activin receptor type I
Homo sapiens
State in the Current Structure
| Assembly | Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Associated Components | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|
| 1 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain A； UniProt 201–499 | Mutation：Q207D | EDO 1,2-ETHANEDIOL × 1 SO4 SULFATE ION × 1 TLA L(+)-TARTARIC ACID × 1 MVE 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 × 1 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；0.1M citrate pH 5.5 1.2M ammonium sulfate 0.4M sodium/potassium tartrate | Resolution 1.77 Å R-free 0.237 |
| 2 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain B； UniProt 201–499 | Mutation：Q207D | SO4 SULFATE ION × 3 MVE 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 × 1 DMS DIMETHYL SULFOXIDE × 2 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；0.1M citrate pH 5.5 1.2M ammonium sulfate 0.4M sodium/potassium tartrate | Resolution 1.77 Å R-free 0.237 |
Other States of the Same Protein in the Database
Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.
| Other PDB | Difference from Current Entry 6T8N | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 3H9R Crystal structure of the kinase domain of type I activin receptor (ACVR1) in complex with FKBP12 and dorsomorphin Deposited 2009-04-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
172–499（328 aa）
Fragment：ACVR1 kinase domain (residue 172-499)
|
Not recorded | TAK 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine × 1 SO4 SULFATE ION × 5 PG4 TETRAETHYLENE GLYCOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277.15 K；30% PEG 3350; 0.25M Ammonium sulphate; 0.1M Bis-Tris, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 277.15K
|
Resolution 2.35 Å R-free 0.256 |
| 3MTF Crystal structure of the ACVR1 kinase in complex with a 2-aminopyridine inhibitor Deposited 2010-04-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
Fragment：kinase domain (UNP residues 201-499)
|
Mutation：Q207D | PO4 PHOSPHATE ION × 4 EDO 1,2-ETHANEDIOL × 10 A3F 3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293.15 K；1.6M Na/KPO4, 0.1M HEPES pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293.15K
|
Resolution 2.15 Å R-free 0.244 |
| 3MTF Crystal structure of the ACVR1 kinase in complex with a 2-aminopyridine inhibitor Deposited 2010-04-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
Fragment：kinase domain (UNP residues 201-499)
|
Mutation：Q207D | PO4 PHOSPHATE ION × 4 EDO 1,2-ETHANEDIOL × 7 A3F 3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293.15 K；1.6M Na/KPO4, 0.1M HEPES pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293.15K
|
Resolution 2.15 Å R-free 0.244 |
| 3OOM Crystal structure of the ACVR1 kinase domain in complex with the imidazo[1,2-b]pyridazine inhibitor K00507 Deposited 2010-08-31 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
201–499（299 aa）
Fragment：kinase domain (UNP residue 201-499)
|
Mutation：Q207D | PO4 PHOSPHATE ION × 4 507 1-{3-[6-(tetrahydro-2H-pyran-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl}ethanone × 2 EDO 1,2-ETHANEDIOL × 30 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293.15 K；20% PEG 3350, 0.2M Na/K PO4, 10% ethylene glycol, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293.15K
|
Resolution 2.00 Å R-free 0.231 |
| 3Q4U Crystal structure of the ACVR1 kinase domain in complex with LDN-193189 Deposited 2010-12-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
201–499（299 aa）
Fragment：kinase domain, UNP residues 201-499
Chain B
201–499（299 aa）
Fragment：kinase domain, UNP residues 201-499
|
Mutation：Q207D Mutation：Q207D | LDN 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline × 2 EDO 1,2-ETHANEDIOL × 7 FLC CITRATE ANION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5；293.15 K；20% PEG 3350, 0.2M ammonium citrate dibasic pH 5.0, VAPOR DIFFUSION, SITTING DROP, temperature 293.15K
|
Resolution 1.82 Å R-free 0.219 |
| 3Q4U Crystal structure of the ACVR1 kinase domain in complex with LDN-193189 Deposited 2010-12-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
201–499（299 aa）
Fragment：kinase domain, UNP residues 201-499
Chain D
201–499（299 aa）
Fragment：kinase domain, UNP residues 201-499
|
Mutation：Q207D Mutation：Q207D | LDN 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline × 2 EDO 1,2-ETHANEDIOL × 7 FLC CITRATE ANION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5；293.15 K；20% PEG 3350, 0.2M ammonium citrate dibasic pH 5.0, VAPOR DIFFUSION, SITTING DROP, temperature 293.15K
|
Resolution 1.82 Å R-free 0.219 |
| 3Q4U Crystal structure of the ACVR1 kinase domain in complex with LDN-193189 Deposited 2010-12-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
201–499（299 aa）
Fragment：kinase domain, UNP residues 201-499
Chain D
201–499（299 aa）
Fragment：kinase domain, UNP residues 201-499
|
Mutation：Q207D Mutation：Q207D | LDN 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline × 2 EDO 1,2-ETHANEDIOL × 7 FLC CITRATE ANION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5；293.15 K；20% PEG 3350, 0.2M ammonium citrate dibasic pH 5.0, VAPOR DIFFUSION, SITTING DROP, temperature 293.15K
|
Resolution 1.82 Å R-free 0.219 |
| 4BGG Crystal structure of the ACVR1 kinase in complex with LDN-213844 Deposited 2013-03-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
Fragment：KINASE DOMAIN, RESIDUES 201-499
|
Mutation：YES | 844 1-{4-[5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl}piperazine × 1 FLC CITRATE ANION × 3 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
0.2M AMMONIUM CITRATE, 20%(W/V) PEG 3350
|
Resolution 2.56 Å R-free 0.247 |
| 4BGG Crystal structure of the ACVR1 kinase in complex with LDN-213844 Deposited 2013-03-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
Fragment：KINASE DOMAIN, RESIDUES 201-499
|
Mutation：YES | 844 1-{4-[5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl}piperazine × 1 FLC CITRATE ANION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
0.2M AMMONIUM CITRATE, 20%(W/V) PEG 3350
|
Resolution 2.56 Å R-free 0.247 |
| 4BGG Crystal structure of the ACVR1 kinase in complex with LDN-213844 Deposited 2013-03-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
201–499（299 aa）
Fragment：KINASE DOMAIN, RESIDUES 201-499
|
Mutation：YES | 844 1-{4-[5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl}piperazine × 1 FLC CITRATE ANION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
0.2M AMMONIUM CITRATE, 20%(W/V) PEG 3350
|
Resolution 2.56 Å R-free 0.247 |
| 4BGG Crystal structure of the ACVR1 kinase in complex with LDN-213844 Deposited 2013-03-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
201–499（299 aa）
Fragment：KINASE DOMAIN, RESIDUES 201-499
|
Mutation：YES | 844 1-{4-[5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl}piperazine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
0.2M AMMONIUM CITRATE, 20%(W/V) PEG 3350
|
Resolution 2.56 Å R-free 0.247 |
| 4C02 Crystal structure of human ACVR1 (ALK2) in complex with FKBP12.6 and dorsomorphin Deposited 2013-07-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
172–499（328 aa）
Fragment：KINASE DOMAIN, RESIDUES 172-499
|
Not recorded | FLC CITRATE ANION × 8 TAK 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine × 1 EDO 1,2-ETHANEDIOL × 13 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.2；1.8M AMMONIUM CITRATE, pH 7.2
|
Resolution 2.17 Å R-free 0.198 |
| 4DYM Crystal structure of the ACVR1 kinase domain in complex with the imidazo[1,2-b]pyridazine inhibitor K00135 Deposited 2012-02-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
201–499（299 aa）
Fragment：unp residues 299-401
|
Mutation：R206H | SO4 SULFATE ION × 4 IYZ 1-(3-{6-[(CYCLOPROPYLMETHYL)AMINO]IMIDAZO[1,2-B]PYRIDAZIN-3-YL}PHENYL)ETHANONE × 2 GOL GLYCEROL × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；1.60M MgSO4; 0.1M MES pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293.15K
|
Resolution 2.42 Å R-free 0.279 |
| 5OXG Crystal structure of the ACVR1 (ALK2) kinase in complex with LDN-212854 Deposited 2017-09-06 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Not recorded | B4B 5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline × 1 CA CALCIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；18% PEG8000 -- 0.2M calcium acetate -- 0.1M cacodylate pH 6.5
|
Resolution 2.13 Å R-free 0.232 |
| 5OXG Crystal structure of the ACVR1 (ALK2) kinase in complex with LDN-212854 Deposited 2017-09-06 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Not recorded | B4B 5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline × 1 CA CALCIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；18% PEG8000 -- 0.2M calcium acetate -- 0.1M cacodylate pH 6.5
|
Resolution 2.13 Å R-free 0.232 |
| 5OXG Crystal structure of the ACVR1 (ALK2) kinase in complex with LDN-212854 Deposited 2017-09-06 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
201–499（299 aa）
|
Not recorded | B4B 5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline × 1 CA CALCIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；18% PEG8000 -- 0.2M calcium acetate -- 0.1M cacodylate pH 6.5
|
Resolution 2.13 Å R-free 0.232 |
| 5OXG Crystal structure of the ACVR1 (ALK2) kinase in complex with LDN-212854 Deposited 2017-09-06 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
201–499（299 aa）
|
Not recorded | B4B 5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline × 1 CA CALCIUM ION × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；18% PEG8000 -- 0.2M calcium acetate -- 0.1M cacodylate pH 6.5
|
Resolution 2.13 Å R-free 0.232 |
| 5OY6 Crystal structure of the ACVR1 (ALK2) kinase in complex with cyclical inhibitor OD36. Deposited 2017-09-07 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：Q207D | B4E cyclical inhibitor OD36 × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；0.3M magnesium formate, 0.1M bis-tris pH 5.5
|
Resolution 2.56 Å R-free 0.242 |
| 5OY6 Crystal structure of the ACVR1 (ALK2) kinase in complex with cyclical inhibitor OD36. Deposited 2017-09-07 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Mutation：Q207D | B4E cyclical inhibitor OD36 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；0.3M magnesium formate, 0.1M bis-tris pH 5.5
|
Resolution 2.56 Å R-free 0.242 |
| 5OY6 Crystal structure of the ACVR1 (ALK2) kinase in complex with cyclical inhibitor OD36. Deposited 2017-09-07 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
201–499（299 aa）
|
Mutation：Q207D | B4E cyclical inhibitor OD36 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；0.3M magnesium formate, 0.1M bis-tris pH 5.5
|
Resolution 2.56 Å R-free 0.242 |
| 5OY6 Crystal structure of the ACVR1 (ALK2) kinase in complex with cyclical inhibitor OD36. Deposited 2017-09-07 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
201–499（299 aa）
|
Mutation：Q207D | B4E cyclical inhibitor OD36 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；0.3M magnesium formate, 0.1M bis-tris pH 5.5
|
Resolution 2.56 Å R-free 0.242 |
| 5S75 XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010913a Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 3 EDO 1,2-ETHANEDIOL × 9 DMS DIMETHYL SULFOXIDE × 1 SRT S,R MESO-TARTARIC ACID × 1 HUH 1~{H}-1,2,3-triazole × 2 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.30 Å R-free 0.173 |
| 5S75 XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010913a Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 1 EDO 1,2-ETHANEDIOL × 4 DMS DIMETHYL SULFOXIDE × 1 HUH 1~{H}-1,2,3-triazole × 2 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.30 Å R-free 0.173 |
| 5S76 XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010916a Deposited 2020-12-11 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Not recorded | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 3 EDO 1,2-ETHANEDIOL × 7 DMS DIMETHYL SULFOXIDE × 1 TLA L(+)-TARTARIC ACID × 1 02A (2S)-azetidine-2-carboxylic acid × 2 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.31 Å R-free 0.173 |
| 5S76 XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010916a Deposited 2020-12-11 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Not recorded | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 1 EDO 1,2-ETHANEDIOL × 3 DMS DIMETHYL SULFOXIDE × 1 02A (2S)-azetidine-2-carboxylic acid × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.31 Å R-free 0.173 |
| 5S77 XChem group deposition -- Crystal Structure of human ACVR1 in complex with XS035133b Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 3 EDO 1,2-ETHANEDIOL × 8 DMS DIMETHYL SULFOXIDE × 1 TLA L(+)-TARTARIC ACID × 1 BAQ pyrrolidin-2-one × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.31 Å R-free 0.185 |
| 5S77 XChem group deposition -- Crystal Structure of human ACVR1 in complex with XS035133b Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 1 EDO 1,2-ETHANEDIOL × 4 DMS DIMETHYL SULFOXIDE × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.31 Å R-free 0.185 |
| 5S78 XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010934a Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 3 EDO 1,2-ETHANEDIOL × 7 XGV pyridazin-3-amine × 3 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.30 Å R-free 0.177 |
| 5S78 XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010934a Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 1 EDO 1,2-ETHANEDIOL × 3 SO4 SULFATE ION × 3 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.30 Å R-free 0.177 |
| 5S79 XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010910a Deposited 2020-12-11 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Not recorded | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 3 EDO 1,2-ETHANEDIOL × 9 DMS DIMETHYL SULFOXIDE × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.50 Å R-free 0.206 |
| 5S79 XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010910a Deposited 2020-12-11 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Not recorded | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 1 EDO 1,2-ETHANEDIOL × 3 DMS DIMETHYL SULFOXIDE × 1 SO4 SULFATE ION × 3 PZO PYRAZOLE × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.50 Å R-free 0.206 |
| 5S7A XChem group deposition -- Crystal Structure of human ACVR1 in complex with PK012456b Deposited 2020-12-11 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Not recorded | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 3 EDO 1,2-ETHANEDIOL × 9 DMS DIMETHYL SULFOXIDE × 1 T5V pyrimidin-5-amine × 2 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.30 Å R-free 0.180 |
| 5S7A XChem group deposition -- Crystal Structure of human ACVR1 in complex with PK012456b Deposited 2020-12-11 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Not recorded | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 1 EDO 1,2-ETHANEDIOL × 4 DMS DIMETHYL SULFOXIDE × 1 T5V pyrimidin-5-amine × 2 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.30 Å R-free 0.180 |
| 5S7B XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM000329d Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 3 EDO 1,2-ETHANEDIOL × 8 DMS DIMETHYL SULFOXIDE × 1 XH7 (3R)-thiolane-3-carboxylic acid × 2 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.32 Å R-free 0.195 |
| 5S7B XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM000329d Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 1 EDO 1,2-ETHANEDIOL × 4 DMS DIMETHYL SULFOXIDE × 1 XH7 (3R)-thiolane-3-carboxylic acid × 1 SO4 SULFATE ION × 2 TAR D(-)-TARTARIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.32 Å R-free 0.195 |
| 5S7C XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM000274c Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 3 EDO 1,2-ETHANEDIOL × 8 DMS DIMETHYL SULFOXIDE × 1 T5Y pyridin-2-ol × 3 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.31 Å R-free 0.179 |
| 5S7C XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM000274c Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 1 EDO 1,2-ETHANEDIOL × 4 DMS DIMETHYL SULFOXIDE × 1 T5Y pyridin-2-ol × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.31 Å R-free 0.179 |
| 5S7D XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010923a Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 3 EDO 1,2-ETHANEDIOL × 9 DMS DIMETHYL SULFOXIDE × 1 TLA L(+)-TARTARIC ACID × 1 XHD 2-cyanoacetamide × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.31 Å R-free 0.185 |
| 5S7D XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010923a Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 1 EDO 1,2-ETHANEDIOL × 4 DMS DIMETHYL SULFOXIDE × 1 XHD 2-cyanoacetamide × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.31 Å R-free 0.185 |
| 5S7E XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010930a Deposited 2020-12-11 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Not recorded | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 3 EDO 1,2-ETHANEDIOL × 9 DMS DIMETHYL SULFOXIDE × 1 TLA L(+)-TARTARIC ACID × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.32 Å R-free 0.189 |
| 5S7E XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010930a Deposited 2020-12-11 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Not recorded | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 1 EDO 1,2-ETHANEDIOL × 4 DMS DIMETHYL SULFOXIDE × 1 SO4 SULFATE ION × 3 XEA (3R)-1,2-oxazolidine-3-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.32 Å R-free 0.189 |
| 5S7F XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010935a Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 3 EDO 1,2-ETHANEDIOL × 9 DMS DIMETHYL SULFOXIDE × 1 TLA L(+)-TARTARIC ACID × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.31 Å R-free 0.169 |
| 5S7F XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010935a Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 1 EDO 1,2-ETHANEDIOL × 4 DMS DIMETHYL SULFOXIDE × 1 SO4 SULFATE ION × 2 XH4 [(3R)-pyrazolidin-3-yl]methanol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.31 Å R-free 0.169 |
| 5S7G XChem group deposition -- Crystal Structure of human ACVR1 in complex with XS035844b Deposited 2020-12-11 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Not recorded | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 3 EDO 1,2-ETHANEDIOL × 8 DMS DIMETHYL SULFOXIDE × 1 PPI PROPANOIC ACID × 2 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.78 Å R-free 0.252 |
| 5S7G XChem group deposition -- Crystal Structure of human ACVR1 in complex with XS035844b Deposited 2020-12-11 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Not recorded | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 1 EDO 1,2-ETHANEDIOL × 4 DMS DIMETHYL SULFOXIDE × 1 PPI PROPANOIC ACID × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.78 Å R-free 0.252 |
| 5S7H XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010914a Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 3 EDO 1,2-ETHANEDIOL × 9 DMS DIMETHYL SULFOXIDE × 1 HVB 1-azanylpropylideneazanium × 2 SO4 SULFATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.30 Å R-free 0.180 |
| 5S7H XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010914a Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 1 EDO 1,2-ETHANEDIOL × 4 DMS DIMETHYL SULFOXIDE × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.30 Å R-free 0.180 |
| 5S7I XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010928a Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 3 EDO 1,2-ETHANEDIOL × 9 DMS DIMETHYL SULFOXIDE × 1 HV2 1,1-bis(oxidanylidene)thietan-3-ol × 3 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.30 Å R-free 0.176 |
| 5S7I XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010928a Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 1 EDO 1,2-ETHANEDIOL × 6 DMS DIMETHYL SULFOXIDE × 1 HV2 1,1-bis(oxidanylidene)thietan-3-ol × 9 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.30 Å R-free 0.176 |
| 5S7J XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM000893d Deposited 2020-12-11 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Not recorded | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 3 EDO 1,2-ETHANEDIOL × 9 XHG 1-[(2R)-oxolan-2-yl]methanamine × 1 DMS DIMETHYL SULFOXIDE × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.31 Å R-free 0.181 |
| 5S7J XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM000893d Deposited 2020-12-11 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Not recorded | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 1 EDO 1,2-ETHANEDIOL × 4 DMS DIMETHYL SULFOXIDE × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.31 Å R-free 0.181 |
| 5S7K XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010936a Deposited 2020-12-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
201–499（299 aa）
Chain B
201–499（299 aa）
|
Not recorded | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 4 EDO 1,2-ETHANEDIOL × 13 XEJ (3R)-3-aminobutanamide × 2 SO4 SULFATE ION × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.31 Å R-free 0.188 |
| 5S7L XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010943a Deposited 2020-12-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
201–499（299 aa）
Chain B
201–499（299 aa）
|
Not recorded | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 4 EDO 1,2-ETHANEDIOL × 11 DMS DIMETHYL SULFOXIDE × 2 XHJ (3S)-pyrazolidin-3-amine × 5 SO4 SULFATE ION × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.36 Å R-free 0.188 |
| 5S7M XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM000275d Deposited 2020-12-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
201–499（299 aa）
Chain B
201–499（299 aa）
|
Not recorded | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 3 EDO 1,2-ETHANEDIOL × 12 DMS DIMETHYL SULFOXIDE × 2 HVK pyridin-2-amine × 3 SO4 SULFATE ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.32 Å R-free 0.195 |
| 5S7N XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010920a Deposited 2020-12-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
201–499（299 aa）
Chain B
201–499（299 aa）
|
Not recorded | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 4 EDO 1,2-ETHANEDIOL × 13 DMS DIMETHYL SULFOXIDE × 2 2AI 1H-imidazol-2-amine × 2 SO4 SULFATE ION × 7 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.30 Å R-free 0.186 |
| 5S7O XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM007391c Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 3 EDO 1,2-ETHANEDIOL × 9 TLA L(+)-TARTARIC ACID × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.43 Å R-free 0.189 |
| 5S7O XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM007391c Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 1 EDO 1,2-ETHANEDIOL × 3 SO4 SULFATE ION × 2 DMS DIMETHYL SULFOXIDE × 1 XJJ piperazin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.43 Å R-free 0.189 |
| 5S7P XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010937a Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 3 EDO 1,2-ETHANEDIOL × 8 DMS DIMETHYL SULFOXIDE × 1 V1L piperidin-2-one × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.31 Å R-free 0.176 |
| 5S7P XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010937a Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 1 EDO 1,2-ETHANEDIOL × 4 DMS DIMETHYL SULFOXIDE × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.31 Å R-free 0.176 |
| 5S7Q XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010944a Deposited 2020-12-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
201–499（299 aa）
Chain B
201–499（299 aa）
|
Not recorded | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 4 EDO 1,2-ETHANEDIOL × 13 DMS DIMETHYL SULFOXIDE × 2 SO4 SULFATE ION × 6 XJM 5-methyl-1H-tetrazole × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.53 Å R-free 0.243 |
| 5S7R XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010918a Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 3 EDO 1,2-ETHANEDIOL × 7 TLA L(+)-TARTARIC ACID × 1 XGS 1lambda~6~,2-thiazetidine-1,1-dione × 5 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.46 Å R-free 0.198 |
| 5S7R XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010918a Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 1 EDO 1,2-ETHANEDIOL × 4 XGS 1lambda~6~,2-thiazetidine-1,1-dione × 6 SO4 SULFATE ION × 3 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.46 Å R-free 0.198 |
| 5S7S XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010921a Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 3 EDO 1,2-ETHANEDIOL × 9 DMS DIMETHYL SULFOXIDE × 1 TLA L(+)-TARTARIC ACID × 1 09V cyclopropylmethanol × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.30 Å R-free 0.171 |
| 5S7S XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010921a Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 1 EDO 1,2-ETHANEDIOL × 4 DMS DIMETHYL SULFOXIDE × 1 09V cyclopropylmethanol × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.30 Å R-free 0.171 |
| 5S7T XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010926a Deposited 2020-12-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
201–499（299 aa）
Chain B
201–499（299 aa）
|
Not recorded | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 4 EDO 1,2-ETHANEDIOL × 12 DMS DIMETHYL SULFOXIDE × 2 XGJ (3S)-1,2,4-triazolidin-3-amine × 6 SO4 SULFATE ION × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.30 Å R-free 0.174 |
| 5S7U XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010938a Deposited 2020-12-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
201–499（299 aa）
Chain B
201–499（299 aa）
|
Not recorded | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 4 EDO 1,2-ETHANEDIOL × 14 DMS DIMETHYL SULFOXIDE × 2 SO4 SULFATE ION × 6 XGY (4S)-1-methylimidazolidin-4-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.59 Å R-free 0.261 |
| 5S7V XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010942a Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 3 EDO 1,2-ETHANEDIOL × 9 DMS DIMETHYL SULFOXIDE × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.31 Å R-free 0.172 |
| 5S7V XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010942a Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 1 EDO 1,2-ETHANEDIOL × 4 DMS DIMETHYL SULFOXIDE × 1 SO4 SULFATE ION × 1 XH1 N-propan-2-ylurea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.31 Å R-free 0.172 |
| 5S7W XChem group deposition -- Crystal Structure of human ACVR1 in complex with HM000007h Deposited 2020-12-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
201–499（299 aa）
Chain B
201–499（299 aa）
|
Not recorded | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 4 EDO 1,2-ETHANEDIOL × 13 TAR D(-)-TARTARIC ACID × 1 GLY GLYCINE × 2 SO4 SULFATE ION × 6 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.33 Å R-free 0.186 |
| 5S7X XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM000376d Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 3 EDO 1,2-ETHANEDIOL × 9 DMS DIMETHYL SULFOXIDE × 1 TLA L(+)-TARTARIC ACID × 1 LGA PYRIMIDIN-2-AMINE × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.30 Å R-free 0.169 |
| 5S7X XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM000376d Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 1 EDO 1,2-ETHANEDIOL × 4 DMS DIMETHYL SULFOXIDE × 1 LGA PYRIMIDIN-2-AMINE × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.30 Å R-free 0.169 |
| 5S7Y XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010933a Deposited 2020-12-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
201–499（299 aa）
Chain B
201–499（299 aa）
|
Not recorded | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 4 EDO 1,2-ETHANEDIOL × 13 DMS DIMETHYL SULFOXIDE × 2 SO4 SULFATE ION × 7 XJP (2S,4R)-1,3-thiazolidine-2,4-diamine × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.37 Å R-free 0.184 |
| 5S7Z XChem group deposition -- Crystal Structure of human ACVR1 in complex with NU074488b Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 3 EDO 1,2-ETHANEDIOL × 9 DMS DIMETHYL SULFOXIDE × 1 TLA L(+)-TARTARIC ACID × 1 BYZ 4-bromo-1H-pyrazole × 2 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.30 Å R-free 0.184 |
| 5S7Z XChem group deposition -- Crystal Structure of human ACVR1 in complex with NU074488b Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 1 EDO 1,2-ETHANEDIOL × 4 DMS DIMETHYL SULFOXIDE × 1 BYZ 4-bromo-1H-pyrazole × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.30 Å R-free 0.184 |
| 5S80 XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010946a Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 3 EDO 1,2-ETHANEDIOL × 9 DMS DIMETHYL SULFOXIDE × 1 TLA L(+)-TARTARIC ACID × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.67 Å R-free 0.231 |
| 5S80 XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010946a Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 1 EDO 1,2-ETHANEDIOL × 4 DMS DIMETHYL SULFOXIDE × 1 SO4 SULFATE ION × 3 XGM N-hydroxypropanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.67 Å R-free 0.231 |
| 5S81 XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010947a Deposited 2020-12-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
201–499（299 aa）
Chain B
201–499（299 aa）
|
Not recorded | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 4 EDO 1,2-ETHANEDIOL × 12 DMS DIMETHYL SULFOXIDE × 2 TLA L(+)-TARTARIC ACID × 1 XJV imidazolidin-2-one × 6 SO4 SULFATE ION × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.43 Å R-free 0.196 |
| 5S82 XChem group deposition -- Crystal Structure of human ACVR1 in complex with XS035128c Deposited 2020-12-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
201–499（299 aa）
Chain B
201–499（299 aa）
|
Not recorded | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 4 EDO 1,2-ETHANEDIOL × 13 DMS DIMETHYL SULFOXIDE × 2 SO4 SULFATE ION × 6 LAC LACTIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.71 Å R-free 0.253 |
| 5S83 XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010948a Deposited 2020-12-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
201–499（299 aa）
Chain B
201–499（299 aa）
|
Not recorded | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 4 EDO 1,2-ETHANEDIOL × 13 DMS DIMETHYL SULFOXIDE × 2 TLA L(+)-TARTARIC ACID × 1 XJY cyclobutylboronic acid × 1 SO4 SULFATE ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.33 Å R-free 0.185 |
| 5S84 XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010949a Deposited 2020-12-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
201–499（299 aa）
Chain B
201–499（299 aa）
|
Not recorded | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 4 EDO 1,2-ETHANEDIOL × 13 TLA L(+)-TARTARIC ACID × 1 XK1 1-[(4R)-1,3-oxazolidin-4-yl]methanamine × 1 SO4 SULFATE ION × 5 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.35 Å R-free 0.191 |
| 5S85 XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM000884c Deposited 2020-12-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
201–499（299 aa）
Chain B
201–499（299 aa）
|
Not recorded | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 4 EDO 1,2-ETHANEDIOL × 13 DMS DIMETHYL SULFOXIDE × 2 XK4 (3R)-1,2-oxazolidin-3-amine × 7 SO4 SULFATE ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.33 Å R-free 0.182 |
| 5S86 XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010952a Deposited 2020-12-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
201–499（299 aa）
Chain B
201–499（299 aa）
|
Not recorded | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 4 EDO 1,2-ETHANEDIOL × 13 DMS DIMETHYL SULFOXIDE × 2 XK7 1-aminocyclopropane-1-carboxamide × 2 SO4 SULFATE ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.31 Å R-free 0.190 |
| 5S87 XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010953a Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 3 EDO 1,2-ETHANEDIOL × 9 DMS DIMETHYL SULFOXIDE × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.30 Å R-free 0.181 |
| 5S87 XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010953a Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 1 EDO 1,2-ETHANEDIOL × 4 DMS DIMETHYL SULFOXIDE × 1 SO4 SULFATE ION × 3 XKD N-methyl-D-alaninamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.30 Å R-free 0.181 |
| 5S88 XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010954a Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 3 EDO 1,2-ETHANEDIOL × 8 DMS DIMETHYL SULFOXIDE × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.31 Å R-free 0.179 |
| 5S88 XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010954a Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 1 EDO 1,2-ETHANEDIOL × 4 DMS DIMETHYL SULFOXIDE × 1 SO4 SULFATE ION × 3 XKS azetidin-3-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.31 Å R-free 0.179 |
| 5S89 XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010957a Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 3 EDO 1,2-ETHANEDIOL × 9 DMS DIMETHYL SULFOXIDE × 1 XKV (2R)-2-aminobutanamide × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.30 Å R-free 0.174 |
| 5S89 XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010957a Deposited 2020-12-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 1 EDO 1,2-ETHANEDIOL × 4 DMS DIMETHYL SULFOXIDE × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.30 Å R-free 0.174 |
| 5S8A XChem group deposition -- Crystal Structure of human ACVR1 in complex with NU074484b Deposited 2020-12-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
201–499（299 aa）
Chain B
201–499（299 aa）
|
Not recorded | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 4 EDO 1,2-ETHANEDIOL × 13 DMS DIMETHYL SULFOXIDE × 2 TLA L(+)-TARTARIC ACID × 1 XKY (4S)-imidazolidine-4-carbonitrile × 2 SO4 SULFATE ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.30 Å R-free 0.179 |
| 5S8B XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010960a Deposited 2020-12-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
201–499（299 aa）
Chain B
201–499（299 aa）
|
Not recorded | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 4 EDO 1,2-ETHANEDIOL × 12 DMS DIMETHYL SULFOXIDE × 2 XFV 1lambda~6~-thietane-1,1-dione × 7 SO4 SULFATE ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.64 Å R-free 0.233 |
| 5S9K XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010955a Deposited 2021-03-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
201–499（299 aa）
Chain B
201–499（299 aa）
|
Not recorded | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 4 EDO 1,2-ETHANEDIOL × 13 DMS DIMETHYL SULFOXIDE × 2 SO4 SULFATE ION × 6 YV4 (3S)-3-aminopyrrolidin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0, 1.4M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 1.35 Å R-free 0.200 |
| 6ACR Crystal structure of human ALK2 kinase domain with R206H mutation in complex with RK-59638 Deposited 2018-07-27 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：R206H | 9TO N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M HEPES, 1.6 M Ammonium sulfate
|
Resolution 2.01 Å R-free 0.257 |
| 6ACR Crystal structure of human ALK2 kinase domain with R206H mutation in complex with RK-59638 Deposited 2018-07-27 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Mutation：R206H | 9TO N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M HEPES, 1.6 M Ammonium sulfate
|
Resolution 2.01 Å R-free 0.257 |
| 6EIX Crystal structure of the kinase domain of the Q207E mutant of ACVR1 (ALK2) in complex with a 2-aminopyridine inhibitor K02288 Deposited 2017-09-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
172–509（338 aa）
|
Mutation：Q207E | A3F 3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol × 1 EDO 1,2-ETHANEDIOL × 9 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1M MES pH 6.5 -- 12%(w/v) PEG 20000
|
Resolution 2.30 Å R-free 0.249 |
| 6GI6 Crystal structure of the ACVR1 (ALK2) kinase in complex with a Quinazolinone based ALK2 inhibitor with a 5-methyl core. Deposited 2018-05-10 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：Q207D | EZB 5-methyl-6-quinolin-5-yl-3~{H}-quinazolin-4-one × 1 SO4 SULFATE ION × 4 EDO 1,2-ETHANEDIOL × 10 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；1.5M ammonium sulfate, 0.1M sodium chloride, 0.1M bis-tris pH 6.5
|
Resolution 1.98 Å R-free 0.263 |
| 6GIN Crystal structure of the ACVR1 (ALK2) kinase in complex with an Quinazolinone based ALK2 inhibitor with a 4-morpholinophenyl solvent accessible group. Deposited 2018-05-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
201–499（299 aa）
Chain B
201–499（299 aa）
|
Mutation：Q207D Mutation：Q207D | IR2 3-(4-morpholin-4-ylphenyl)-6-quinolin-4-yl-quinazolin-4-one × 2 SO4 SULFATE ION × 6 EDO 1,2-ETHANEDIOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；1.6M ammonium sulfate,12% glycerol, 0.1M tris pH 8.5
|
Resolution 2.20 Å R-free 0.228 |
| 6GIP Crystal structure of the ACVR1 (ALK2) kinase in complex with a Quinazolinone based ALK2 inhibitor with a 2, 5-dimethyl core. Deposited 2018-05-14 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Not recorded | EUN 2,5-dimethyl-6-quinolin-4-yl-3~{H}-quinazolin-4-one × 1 SO4 SULFATE ION × 4 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；1.5M ammonium sulfate, 0.1M tris pH 8.5, 4% glycerol
|
Resolution 2.17 Å R-free 0.239 |
| 6I1S Crystal structure of the ACVR1 (ALK2) kinase in complex with FKBP12 and the inhibitor E6201 Deposited 2018-10-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
172–499（328 aa）
|
Not recorded | E26 (4~{S},5~{R},6~{Z},9~{S},10~{S},12~{E})-16-(ethylamino)-4,5-dimethyl-9,10,18-tris(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione × 1 EDO 1,2-ETHANEDIOL × 7 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；0.05M ammonium sulfate, 30% pentaerythritol ethoxylate 15/4, 0.1M bis-tris pH 6.5
|
Resolution 1.52 Å R-free 0.193 |
| 6JUX Crystal structure of human ALK2 kinase domain with R206H mutation in complex with RK-71807 Deposited 2019-04-15 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
Fragment：UNP residues 201-499
|
Mutation：R206H | C9U 4-(1-ethyl-3-pyridin-3-yl-pyrazol-4-yl)-~{N}-(4-piperazin-1-ylphenyl)pyrimidin-2-amine × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M HEPES, 1.5 M Ammonium sulfate
|
Resolution 1.75 Å R-free 0.226 |
| 6SRH Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2117 Deposited 2019-09-05 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 1 EDO 1,2-ETHANEDIOL × 9 DMS DIMETHYL SULFOXIDE × 1 TLA L(+)-TARTARIC ACID × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0 -- 1.4M ammonium sulfate -- 0.2M sodium/potassium tartrate
|
Resolution 1.25 Å R-free 0.160 |
| 6SRH Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2117 Deposited 2019-09-05 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Mutation：Q207D | LU8 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 3 EDO 1,2-ETHANEDIOL × 4 DMS DIMETHYL SULFOXIDE × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；0.1M citrate pH 6.0 -- 1.4M ammonium sulfate -- 0.2M sodium/potassium tartrate
|
Resolution 1.25 Å R-free 0.160 |
| 6SZM Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2009 Deposited 2019-10-02 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：Q207D | M2Z 1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl]piperazine × 3 SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 5 NH4 AMMONIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；2M ammonium sulfate, 0.1M bis-tris pH 5.5
|
Resolution 1.42 Å R-free 0.188 |
| 6SZM Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2009 Deposited 2019-10-02 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Mutation：Q207D | M2Z 1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl]piperazine × 1 SO4 SULFATE ION × 3 EDO 1,2-ETHANEDIOL × 2 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；2M ammonium sulfate, 0.1M bis-tris pH 5.5
|
Resolution 1.42 Å R-free 0.188 |
| 6T6D Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2149 Deposited 2019-10-18 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：Q207D | MM8 2-methoxy-4-[4-methyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]benzamide × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.9；277 K；0.1M citrate pH 4.9, 1M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 2.56 Å R-free 0.272 |
| 6T6D Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2149 Deposited 2019-10-18 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Mutation：Q207D | MM8 2-methoxy-4-[4-methyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]benzamide × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.9；277 K；0.1M citrate pH 4.9, 1M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 2.56 Å R-free 0.272 |
| 6T6D Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2149 Deposited 2019-10-18 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
201–499（299 aa）
|
Mutation：Q207D | MM8 2-methoxy-4-[4-methyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]benzamide × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.9；277 K；0.1M citrate pH 4.9, 1M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 2.56 Å R-free 0.272 |
| 6T6D Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2149 Deposited 2019-10-18 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
201–499（299 aa）
|
Mutation：Q207D | MM8 2-methoxy-4-[4-methyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]benzamide × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.9；277 K；0.1M citrate pH 4.9, 1M ammonium sulfate, 0.2M sodium/potassium tartrate
|
Resolution 2.56 Å R-free 0.272 |
| 6TN8 Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound BI-9564 Deposited 2019-12-06 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：Q207D | DIO 1,4-DIETHYLENE DIOXIDE × 4 5U6 4-[4-[(dimethylamino)methyl]-2,5-dimethoxy-phenyl]-2-methyl-2,7-naphthyridin-1-one × 1 SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；1.6M ammonium sulfate, 10%(v/v) dioxane, 0.1M MES pH 6.5
|
Resolution 1.63 Å R-free 0.262 |
| 6UNQ Kinase domain of ALK2-K493A with AMPPNP Deposited 2019-10-13 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
Fragment：Kinase domain
|
Mutation：K493A | ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 MG MAGNESIUM ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；0.1 M MES 6.5 pH, 20 %v/v Ethylene glycol, 7 %w/v PEG 8000
|
Resolution 2.40 Å R-free 0.283 |
| 6UNR Kinase domain of ALK2-K492A/K493A with AMPPNP Deposited 2019-10-13 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
Fragment：Kinase domain
|
Mutation：K492A, K493A | ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 MG MAGNESIUM ION × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；0.05 M PIPES 7 pH, 0.01 M DTT, 10 %w/v PEG 4000
|
Resolution 2.20 Å R-free 0.302 |
| 6UNS Kinase domain of ALK2-K492A/K493A with LDN-193189 Deposited 2019-10-13 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
Fragment：Kinase domain
|
Mutation：K492A, K493A | LDN 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；0.05 M PIPES pH 7, 0.01 M DTT, 10 %w/v PEG 4000
|
Resolution 2.30 Å R-free 0.262 |
| 6UNS Kinase domain of ALK2-K492A/K493A with LDN-193189 Deposited 2019-10-13 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
Fragment：Kinase domain
|
Mutation：K492A, K493A | LDN 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；0.05 M PIPES pH 7, 0.01 M DTT, 10 %w/v PEG 4000
|
Resolution 2.30 Å R-free 0.262 |
| 6Z36 Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2118 Deposited 2020-05-19 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：Q207D | SO4 SULFATE ION × 3 EDO 1,2-ETHANEDIOL × 1 TAR D(-)-TARTARIC ACID × 1 Q5Z 4-methyl-3-(4-piperidin-4-ylphenyl)-5-(3,4,5-trimethoxyphenyl)pyridine × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.2；277 K；0.1M Citrate pH 5.2, 1.2M ammonium sulphate, 0.2M sodiuim/potassium tartarate.
|
Resolution 1.37 Å R-free 0.191 |
| 6Z36 Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2118 Deposited 2020-05-19 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Mutation：Q207D | SO4 SULFATE ION × 4 EDO 1,2-ETHANEDIOL × 1 Q5Z 4-methyl-3-(4-piperidin-4-ylphenyl)-5-(3,4,5-trimethoxyphenyl)pyridine × 1 NH4 AMMONIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.2；277 K；0.1M Citrate pH 5.2, 1.2M ammonium sulphate, 0.2M sodiuim/potassium tartarate.
|
Resolution 1.37 Å R-free 0.191 |
| 6ZGC Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound Saracatinib (AZD0530) Deposited 2020-06-18 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：Q207D | H8H N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZIN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4-YLOXY)QUINAZOLIN-4-AMINE × 1 K POTASSIUM ION × 1 PO4 PHOSPHATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.4；277 K；1.26M sodium phosphate monobasic
0.14M potassium phosphate dibasic
|
Resolution 2.67 Å R-free 0.260 |
| 6ZGC Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound Saracatinib (AZD0530) Deposited 2020-06-18 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Mutation：Q207D | H8H N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZIN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4-YLOXY)QUINAZOLIN-4-AMINE × 1 K POTASSIUM ION × 1 PO4 PHOSPHATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.4；277 K；1.26M sodium phosphate monobasic
0.14M potassium phosphate dibasic
|
Resolution 2.67 Å R-free 0.260 |
| 6ZGC Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound Saracatinib (AZD0530) Deposited 2020-06-18 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
201–499（299 aa）
|
Mutation：Q207D | H8H N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZIN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4-YLOXY)QUINAZOLIN-4-AMINE × 1 K POTASSIUM ION × 1 PO4 PHOSPHATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.4；277 K；1.26M sodium phosphate monobasic
0.14M potassium phosphate dibasic
|
Resolution 2.67 Å R-free 0.260 |
| 6ZGC Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound Saracatinib (AZD0530) Deposited 2020-06-18 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
201–499（299 aa）
|
Mutation：Q207D | H8H N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZIN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4-YLOXY)QUINAZOLIN-4-AMINE × 1 K POTASSIUM ION × 1 PO4 PHOSPHATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.4；277 K；1.26M sodium phosphate monobasic
0.14M potassium phosphate dibasic
|
Resolution 2.67 Å R-free 0.260 |
| 7A21 Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2158 Deposited 2020-08-14 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：Q207D | QWQ 4-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.4；293 K；16% PEG8K, 15% glycerol, 0.08M potassium phosphate dibasic
|
Resolution 2.14 Å R-free 0.256 |
| 7A21 Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2158 Deposited 2020-08-14 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Mutation：Q207D | QWQ 4-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine × 1 DMS DIMETHYL SULFOXIDE × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.4；293 K；16% PEG8K, 15% glycerol, 0.08M potassium phosphate dibasic
|
Resolution 2.14 Å R-free 0.256 |
| 7C3G Crystal structure of human ALK2 kinase domain with R206H mutation in complex with a bicyclic pyrazole inhibitor RK-73134 Deposited 2020-05-12 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：R206H | FH0 ~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-pyridin-3-yl-6,7-dihydro-4~{H}-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine × 1 SO4 SULFATE ION × 9 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；100 mM HEPES pH 7.6-8.0, 1.5-1.6 M ammonium sulfate
|
Resolution 1.80 Å R-free 0.227 |
| 7C3G Crystal structure of human ALK2 kinase domain with R206H mutation in complex with a bicyclic pyrazole inhibitor RK-73134 Deposited 2020-05-12 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Mutation：R206H | FH0 ~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-pyridin-3-yl-6,7-dihydro-4~{H}-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine × 1 SO4 SULFATE ION × 8 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；100 mM HEPES pH 7.6-8.0, 1.5-1.6 M ammonium sulfate
|
Resolution 1.80 Å R-free 0.227 |
| 7NNS Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound Momelotinib Deposited 2021-02-25 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 6 C87 Momelotinib × 1 SO4 SULFATE ION × 7 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；1.4M ammonium sulfate, 0.1M tris pH 7.5, 8% glycerol.
|
Resolution 2.14 Å R-free 0.269 |
| 7YRU ALK2 antibody complex Deposited 2022-08-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
21–123（103 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；298 K；2% Tacsimate pH 7.0, 0.1 M HEPES pH 7.5, 20% PEG 3350
|
Resolution 2.60 Å R-free 0.271 |
| 8C7W Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2304 Deposited 2023-01-17 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：Q207D | U0C 6-methyl-9-piperazin-1-yl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydropyrido[4,3-d][2]benzazepine × 1 SO4 SULFATE ION × 7 EDO 1,2-ETHANEDIOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；1.6M ammonium sulfate, 0.1M tris pH 8.5, 4% glycerol
|
Resolution 2.26 Å R-free 0.239 |
| 8C7Z Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2308 Deposited 2023-01-18 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：Q207D | NH4 AMMONIUM ION × 1 TZX 9-piperazin-1-yl-4-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzoxepino[5,4-c]pyridine × 1 SO4 SULFATE ION × 5 EDO 1,2-ETHANEDIOL × 11 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；1.7 M Ammonium sulphate, 0.1M tris pH 8, 8% glycerol
|
Resolution 2.23 Å R-free 0.261 |
| 8POD Crystal structure of the kinase domain of ACVR1 (ALK2) in complex with FKBP12 and MU1700 Deposited 2023-07-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
172–499（328 aa）
|
Not recorded | 7IO 6-(4-piperazin-1-ylphenyl)-3-quinolin-4-yl-furo[3,2-b]pyridine × 1 F FLUORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；20% PEG3350, 10% ethylene glycol, 0.1M bis-tris-propane pH 7.5, 0.2M sodium fluoride
|
Resolution 2.59 Å R-free 0.255 |
| 8R7G Crystal structure of the kinase domain of ACVR1 (ALK2) with M4K2234 Deposited 2023-11-24 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Not recorded | YEE 2-fluoranyl-6-methoxy-4-[4-methyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-3-yl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.2；277 K；5% PEG1000, 40% ethanol, 0.1M citrate pH 4.2
|
Resolution 2.09 Å R-free 0.253 |
| 8R7G Crystal structure of the kinase domain of ACVR1 (ALK2) with M4K2234 Deposited 2023-11-24 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
201–499（299 aa）
|
Not recorded | YEE 2-fluoranyl-6-methoxy-4-[4-methyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-3-yl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.2；277 K；5% PEG1000, 40% ethanol, 0.1M citrate pH 4.2
|
Resolution 2.09 Å R-free 0.253 |
| 8R7G Crystal structure of the kinase domain of ACVR1 (ALK2) with M4K2234 Deposited 2023-11-24 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
201–499（299 aa）
|
Not recorded | YEE 2-fluoranyl-6-methoxy-4-[4-methyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-3-yl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.2；277 K；5% PEG1000, 40% ethanol, 0.1M citrate pH 4.2
|
Resolution 2.09 Å R-free 0.253 |
| 8R7G Crystal structure of the kinase domain of ACVR1 (ALK2) with M4K2234 Deposited 2023-11-24 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
201–499（299 aa）
|
Not recorded | YEE 2-fluoranyl-6-methoxy-4-[4-methyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-3-yl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.2；277 K；5% PEG1000, 40% ethanol, 0.1M citrate pH 4.2
|
Resolution 2.09 Å R-free 0.253 |
| 8UWR Crystal structure of human ACVR1 (ALK2) kinase in complex with compound 3 Deposited 2023-11-07 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：Q207D | SO4 SULFATE ION × 6 XQX cyclopropyl(4-{(8R)-6-[4-(piperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl}piperazin-1-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；1.5 M Ammonium Sulphate, 0.1 M Sodium Citrate, pH 5.6
|
Resolution 2.04 Å R-free 0.281 |
| 9D8E Crystal structure of the ACVR1 (ALK2) Kinase Domain in complex with inhibitor CDD-2789 Deposited 2024-08-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
172–499（328 aa）
|
Not recorded | GOL GLYCEROL × 2 A1A29 1-cyclobutyl-N-[3-(dimethylamino)propyl]-2-(3,4,5-trimethoxyphenyl)-1H-1,3-benzimidazole-6-carboxamide × 1 PO4 PHOSPHATE ION × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289.15 K；1.8 M sodium phosphate monobasic monohydrate, Potassium phosphate dibasic, pH 5.0.
|
Resolution 1.72 Å R-free 0.215 |
| 9D8E Crystal structure of the ACVR1 (ALK2) Kinase Domain in complex with inhibitor CDD-2789 Deposited 2024-08-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
172–499（328 aa）
|
Not recorded | GOL GLYCEROL × 1 A1A29 1-cyclobutyl-N-[3-(dimethylamino)propyl]-2-(3,4,5-trimethoxyphenyl)-1H-1,3-benzimidazole-6-carboxamide × 1 PO4 PHOSPHATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289.15 K；1.8 M sodium phosphate monobasic monohydrate, Potassium phosphate dibasic, pH 5.0.
|
Resolution 1.72 Å R-free 0.215 |
| 9D8F Crystal structure of the ACVR1 (ALK2) Kinase Domain in complex with inhibitor CDD-2281 Deposited 2024-08-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
193–509（317 aa）
|
Not recorded | PO4 PHOSPHATE ION × 6 GOL GLYCEROL × 1 A1A3C N-[3-(dimethylamino)propyl]-1-[(1r,3r)-3-(methylcarbamoyl)cyclobutyl]-2-(3,4,5-trimethoxyphenyl)-1H-1,3-benzimidazole-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；300 K；1.8 M sodium phosphate monobasic
monohydrate, Potassium phosphate dibasic, pH 5.0.
|
Resolution 1.86 Å R-free 0.223 |
| 9D8F Crystal structure of the ACVR1 (ALK2) Kinase Domain in complex with inhibitor CDD-2281 Deposited 2024-08-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
193–509（317 aa）
|
Not recorded | PO4 PHOSPHATE ION × 4 GOL GLYCEROL × 1 A1A3C N-[3-(dimethylamino)propyl]-1-[(1r,3r)-3-(methylcarbamoyl)cyclobutyl]-2-(3,4,5-trimethoxyphenyl)-1H-1,3-benzimidazole-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；300 K；1.8 M sodium phosphate monobasic
monohydrate, Potassium phosphate dibasic, pH 5.0.
|
Resolution 1.86 Å R-free 0.223 |
| 9D8Z Crystal structure of the ACVR1 (ALK2) Kinase Domain in complex with inhibitor CDD-2282 Deposited 2024-08-20 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
178–509（332 aa）
|
Not recorded | A1A3D 1-[(1r,3r)-3-(methylcarbamoyl)cyclobutyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-(3,4,5-trimethoxyphenyl)-1H-1,3-benzimidazole-6-carboxamide × 1 PO4 PHOSPHATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；300 K；1.8 M sodium phosphate monobasic
monohydrate, Potassium phosphate dibasic, pH 5.0
|
Resolution 1.85 Å R-free 0.223 |
| 9D8Z Crystal structure of the ACVR1 (ALK2) Kinase Domain in complex with inhibitor CDD-2282 Deposited 2024-08-20 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
178–509（332 aa）
|
Not recorded | A1A3D 1-[(1r,3r)-3-(methylcarbamoyl)cyclobutyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-(3,4,5-trimethoxyphenyl)-1H-1,3-benzimidazole-6-carboxamide × 1 PO4 PHOSPHATE ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；300 K；1.8 M sodium phosphate monobasic
monohydrate, Potassium phosphate dibasic, pH 5.0
|
Resolution 1.85 Å R-free 0.223 |
| 9L04 Crystal structure of human ALK2 kinase domain with R206H mutation in complex with RK783 Deposited 2024-12-11 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
201–499（299 aa）
|
Mutation：R206H | A1L4C 4-(1-ethyl-3-pyridin-3-yl-pyrazol-4-yl)-~{N}-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine × 1 SO4 SULFATE ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；100 mM HEPES, 1.5 -1.6 M Ammonium sulfate
|
Resolution 2.25 Å R-free 0.256 |
| 9N4K CryoEM structure of ALK2-ActRIIB bound to BMP6 Deposited 2025-02-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Heteromer；Protein × 6 PDB declaration: hexameric |
Chain C
21–123（103 aa）
Chain D
21–123（103 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 BMA beta-D-mannopyranose × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5；50mM Tris-HCL, 100mM NaCl
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.20 Å |
| 9RDA Cocrystal structure of Zilurgisertib bound to the ALK2-FKBP12 complex Deposited 2025-06-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
172–498（327 aa）
|
Not recorded | A1JFB Zilurgisertib × 1 EDO 1,2-ETHANEDIOL × 14 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；protein: reservoir 2:1
Crystallization Reservoir Solution = 0.24M Ammonium Sulphate, 0.1M Hepes pH 7.0, 28% PEG3350
Crystallization Protein Solution = Alk2-FKBP12 at 7.0 mg/ml in 50 mM Tris, 150 mM NaCl, 2 mM TCEP, pH 7.0 concentrated in the presence of 2.5 mM AMPPNP and 20 mM MgCl2
cryo condition: 10% ethyleneglycol for 2 min
|
Resolution 1.75 Å R-free 0.224 |
84 other PDB entries and 141 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | ACVR1_HUMAN |
| Isoform | — |
| PDB entities | 1 |
| Chains and sequence ranges | Author chain A； PDBConstruct 3–301； UniProt 201–499 Author chain B； PDBConstruct 3–301； UniProt 201–499 |
