Current Protein Identity：P63248
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Difference tags compare only the current result set; every original PDB and assembly record remains separate.
Related-Structure Differences
Each row represents one biological assembly in one PDB entry; multiple monomers of the same protein are listed separately.
| PDB Entry | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Experimental Method | Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 1APM 2.0 ANGSTROM REFINED CRYSTAL STRUCTURE OF THE CATALYTIC SUBUNIT OF CAMP-DEPENDENT PROTEIN KINASE COMPLEXED WITH A PEPTIDE INHIBITOR AND DETERGENT Deposited 1993-01-18 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain I
5–24（20 aa）
|
Not recorded | OCT N-OCTANE × 1 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 2.00 Å |
| 1ATP 2.2 angstrom refined crystal structure of the catalytic subunit of cAMP-dependent protein kinase complexed with MNATP and a peptide inhibitor Deposited 1993-01-08 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain I
5–24（20 aa）
|
Not recorded | MN MANGANESE (II) ION × 2 ATP ADENOSINE-5'-TRIPHOSPHATE × 1 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 2.20 Å |
| 2CPK CRYSTAL STRUCTURE OF THE CATALYTIC SUBUNIT OF CYCLIC ADENOSINE MONOPHOSPHATE-DEPENDENT PROTEIN KINASE Deposited 1992-10-21 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain I
5–24（20 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 2.70 Å |
| 2QUR Crystal Structure of F327A/K285P Mutant of cAMP-dependent Protein Kinase Deposited 2007-08-06 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
6–25（20 aa）
Fragment：residues 6-25
|
Not recorded | ADP ADENOSINE-5'-DIPHOSPHATE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；8-12% MPD, 100 mM Tris-HCl, plus 10 mM DTT, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.50 Å R-free 0.265 |
| 3FJQ Crystal structure of cAMP-dependent protein kinase catalytic subunit alpha in complex with peptide inhibitor PKI alpha (6-25) Deposited 2008-12-15 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain I
6–25（20 aa）
Fragment：UNP residues 6-25
|
Not recorded | MN MANGANESE (II) ION × 2 ATP ADENOSINE-5'-TRIPHOSPHATE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；278 K；Protein solution: 10mM MOPS buffer pH 7.0, 50 mM NaCl, 3mM MnCl2, 0.2 mM ATP. Well solution: 0.5 M (NH4)2SO4, 0.1 M HEPES, 10 % MPD, VAPOR DIFFUSION, HANGING DROP, temperature 278K
|
Resolution 1.60 Å R-free 0.205 |
| 3OW3 Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors Deposited 2010-09-17 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
6–25（20 aa）
|
Not recorded | SMY (2R)-3-(1H-indol-3-yl)-1-{4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-1-oxopropan-2-amine × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；6.6mg/ml PKA with 0.25mM PKI, 50mM bicine, 150mM ammonium acetate, 2mM DTT, 8% PEG400, 11% methanol, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.90 Å R-free 0.210 |
| 3ZO2 The Synthesis and Evaluation of Diazaspirocyclic Protein Kinase Inhibitors Deposited 2013-02-20 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain I
6–25（20 aa）
Fragment：RESIDUES 6-25
|
Not recorded | 15I 6-(2,9-Diazaspiro[5.5]undecan-9-yl)-9H-purine × 1 GOL GLYCEROL × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 6.5；277 K；25MM MES-BISTRIS PH6.5, 75MM LICL, 1MM DTT, 0.1MM EDTA, 1.5MM MEGA8; 4 DEGREE CELSIUS
|
Resolution 1.98 Å R-free 0.191 |
| 4DFX Crystal structure of myristoylated K7C catalytic subunit of cAMP-dependent protein kinase in complex with SP20 and AMP-PNP Deposited 2012-01-24 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain I
6–25（20 aa）
Fragment：UNP RESIDUES 6-25
|
Mutation：N20A, A21S | MYR MYRISTIC ACID × 1 ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 MG MAGNESIUM ION × 2 GOL GLYCEROL × 3 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277.15 K；Mother liquor: 12% MPD, 100 mM Bis-Tris, Protein solution: 50 mM Bicine, 150 mM Ammonium Acetate, 10 mM DTT, 8-10 mg/mL
9% MeOH added to the well immediately before sealing.
8 uL drop size with 1:1 protein:mother liquor, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K, pH 8.0
|
Resolution 1.35 Å R-free 0.179 |
| 4DFZ Crystal structure of myristoylated K7C catalytic subunit of cAMP-dependent protein kinase in complex with SP20 Deposited 2012-01-24 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain I
6–25（20 aa）
Fragment：unp residues 6-25
|
Mutation：N20A, A21S | MYR MYRISTIC ACID × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 8；277.15 K；Mother liquor: 6% MPD
Protein: 50 mM Bicine, 150 mM Ammonium acetate, 10 mM DTT, 8-10 mg/mL protein, 9% MeOH added to well immediately before sealing, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K, pH 8.0
|
Resolution 2.00 Å R-free 0.234 |
| 4DG0 Crystal structure of myristoylated WT catalytic subunit of cAMP-dependent protein kinase in complex with SP20 and AMP-PNP Deposited 2012-01-24 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain I
6–25（20 aa）
Fragment：unp residues 6-25
|
Mutation：N20A, A21S | MYR MYRISTIC ACID × 1 ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 MG MAGNESIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 8；277.15 K；Mother liquor: 10% MPD
Protein solution: 50 mM Bicine, 150 mM Ammonium Acetate, 8-10 mg/mL
9% MeOH added to the well immediately before sealing.
8 uL drop size with 1:1 protein:mother liquor, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K, pH 8.0
|
Resolution 2.00 Å R-free 0.228 |
| 4DG2 Crystal structure of myristoylated WT catalytic subunit of cAMP-dependent protein kinase in complex with SP20 Deposited 2012-01-24 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain I
6–25（20 aa）
Fragment：UNP RESIDUES 6-25
|
Mutation：N20A, A21S | MYR MYRISTIC ACID × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 8；277.15 K；Mother liquor: 6% MPD
Protein solution: 50 mM Bicine, 150 mM Ammonium Acetate, 10 mM DTT, 8-10 mg/mL 9% MeOH,
1:1 protein:mother liquor, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K, pH 8.0
|
Resolution 2.00 Å R-free 0.211 |
| 4DG3 Crystal structure of R336A mutant of cAMP-dependent protein kinase with unphosphorylated turn motif. Deposited 2012-01-24 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
6–25（20 aa）
Fragment：UNP Residues 6-25
|
Not recorded | ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 MG MAGNESIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277.15 K；8-14% MPD, 100 mM Tris, 10 mM DTT. 11-13% methanol added to well before sealing, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K
|
Resolution 1.80 Å R-free 0.217 |
| 4DH1 Low temperature X-ray structure of cAMP dependent Protein Kinase A catalytic subunit with low Mg2+, ATP and IP20 Deposited 2012-01-27 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain I
6–25（20 aa）
|
Not recorded | MG MAGNESIUM ION × 1 ATP ADENOSINE-5'-TRIPHOSPHATE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；50 mM MES (pH=6.5), 5 mM DTT and 12-15% PEG4000, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.00 Å R-free 0.234 |
| 4DH3 Low temperature X-ray structure of cAMP dependent Protein Kinase A catalytic subunit with high Mg2+, ATP and IP20 Deposited 2012-01-27 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain I
6–25（20 aa）
|
Not recorded | MG MAGNESIUM ION × 2 ATP ADENOSINE-5'-TRIPHOSPHATE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；50 mM MES (pH=6.5), 50 mM Mg2Cl, 5 mM DTT and 12-15% PEG4000, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.20 Å R-free 0.233 |
| 4DH5 Room temperature X-ray structure of cAMP dependent Protein Kinase A catalytic subunit with high Mg2+, ADP, Phosphate, and IP20 Deposited 2012-01-27 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain I
6–25（20 aa）
|
Not recorded | MG MAGNESIUM ION × 2 ADP ADENOSINE-5'-DIPHOSPHATE × 1 PO4 PHOSPHATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；50 mM MES (pH=6.5), 50 mM Mg2Cl, 5 mM DTT and 12-15% PEG4000, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.20 Å R-free 0.222 |
| 4DH7 Low temperature X-ray structure of cAMP dependent Protein Kinase A catalytic subunit with high Mg2+, AMP-PNP and IP20' Deposited 2012-01-27 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain I
6–25（20 aa）
|
Not recorded | MG MAGNESIUM ION × 2 ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；50 mM MES (pH=6.5), 50 mM Mg2Cl, 5 mM DTT and 12-15% PEG4000, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.80 Å R-free 0.194 |
| 4DH8 Room temperature X-ray structure of cAMP dependent Protein Kinase A catalytic subunit with high Mg2+, AMP-PNP and IP20 Deposited 2012-01-27 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain I
6–25（20 aa）
|
Not recorded | MG MAGNESIUM ION × 2 ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；50 mM MES (pH=6.5), 50 mM Mg2Cl, 5 mM DTT and 12-15% PEG4000, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.30 Å R-free 0.188 |
| 4HPT Crystal structure of the catalytic subunit of cAMP-dependent protein kinase displaying complete phosphoryl transfer of AMP-PNP onto a substrate peptide Deposited 2012-10-24 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain I
6–25（20 aa）
Fragment：SP20 derived from PKI (unp residues 6-25)
|
Mutation：N20A, A21S Non-standard monomer：Yes (specific site not provided by mmCIF) | ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 MG MAGNESIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277.15 K；Protein buffer: 50 mM Bicine, 150 mM Ammonium Acetate, 10 mM DTT, ~7-10 mg/mL protein
Well Solution: 1 mL of 2% MPD, 80 uL methanol added to the well immediately before sealing
8 uL drops of 1:1 protein:well were used., VAPOR DIFFUSION, HANGING DROP, temperature 277.15K, pH 8.0
|
Resolution 2.15 Å R-free 0.228 |
| 4HPU Crystal structure of the catalytic subunit of cAMP-dependent protein kinase displaying partial phosphoryl transfer of AMP-PNP onto a substrate peptide Deposited 2012-10-24 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain I
6–25（20 aa）
Fragment：SP20 peptide derived from cAMP-dependent protein kinase inhibitor alpha (unp residues 6-25)
|
Mutation：N20A, A21S Non-standard monomer：Yes (specific site not provided by mmCIF) | MYR MYRISTIC ACID × 1 ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 2 MG MAGNESIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277.15 K；50 mM Bicine, 150 mM Ammonium acetate, 10 mM DTT, ~7-10 mg/mL protein
Well solution: 2% MPD in a 1 mL well. 80 uL of methanol was added to the well immediately before sealing.
Drop was 8 uL of 1:1 protein:well, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K, pH 8.0
|
Resolution 1.55 Å R-free 0.194 |
| 6F14 Crystal structure of the cAMP-dependent protein kinase A cocrystallized with isoquinoline and PKI (5-24) Deposited 2017-11-21 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
6–25（20 aa）
|
Not recorded | ISQ ISOQUINOLINE × 1 MRD (4R)-2-METHYLPENTANE-2,4-DIOL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；30 mM MES-BIS-TRIS-Buffer, 1mM dithiothreitol, 0.1 mM sodium EDTA, 75 mM LiCl, 0.03 mM Mega 8, 10 mM isoquinoline in DMSO, 0.07 mM PKI (5-24) and methanol 24 % (v/v)
|
Resolution 1.87 Å R-free 0.209 |
| 6Y05 Crystal structure of the cAMP-dependent protein kinase A cocrystallized with adenine and PKI (5-24) Deposited 2020-02-06 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
6–25（20 aa）
|
Not recorded | ADE ADENINE × 1 MRD (4R)-2-METHYLPENTANE-2,4-DIOL × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.9；277 K；100 mM MES-BIS-Tris-Buffer, 1 mM dithiothreitol, 0.1 mM sodium EDTA, 75 mM LiCl, 0.2 Mega 8, 10mM adenine in DMSO, 0.5 mM PKI (5-24) and 23 % methanol (v/v)0.004 mL drop volume, 0.5 mL reservoir volume
|
Resolution 1.70 Å R-free 0.205 |
| 6Y0B Crystal structure of the cAMP-dependent protein kinase A cocrystallized with quinazolin-4-amine and PKI (5-24) Deposited 2020-02-07 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
6–25（20 aa）
|
Not recorded | 1LQ quinazolin-4-amine × 1 DMS DIMETHYL SULFOXIDE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.9；277 K；100 mM MES-BIS-Tris-Buffer, 1 mM dithiothreitol, 0.1 mM sodium EDTA, 75 mM LiCl, 0.2 Mega 8, 10mM quinazolin-4-amine in DMSO, 0.5 mM PKI (5-24) and 22 % methanol (v/v)0.003 mL drop volume, 0.5 mL reservoir volume
|
Resolution 1.71 Å R-free 0.212 |
| 6Y2O Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 1,7-Naphthyridin-8-amine and PKI (5-24) Deposited 2020-02-17 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
6–25（20 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 O72 1,7-naphthyridin-8-amine × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.9；277 K；30 mM MES-BIS-Tris-Buffer, 1 mM dithiothreitol, 0.1 mM sodium EDTA, 75 mM LiCl, 0.2 Mega8, 14 mM 1,7-Naphthyridin-8-amine, 0.5 mM PKI (5-24) and 18-23 % methanol (v/v)0.004 mL drop volume, 1.0 mL reservoir volume
|
Resolution 2.01 Å R-free 0.254 |
| 6Y2U Crystal structure of the cAMP-dependent protein kinase A cocrystallized with aminofasudil and PKI (5-24) Deposited 2020-02-17 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
6–25（20 aa）
|
Not recorded | LRT 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.9；277 K；100 mM MES-BIS-Tris-Buffer, 1 mM dithiothreitol, 0.1 mM sodium EDTA, 75 mM LiCl, 0.2 Mega8, 5 mM aminofasudil (in DMSO), 0.5 mM PKI (5-24) and 18-23 % methanol (v/v)0.004 mL drop volume, 0.5 mL reservoir volume
|
Resolution 1.93 Å R-free 0.222 |
| 6Y89 Crystal structure of the cAMP-dependent protein kinase A cocrystallized with Methyl 5-isoquinolinecarboxylate and PKI (5-24) Deposited 2020-03-04 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
6–25（20 aa）
|
Not recorded | OGB methyl isoquinoline-5-carboxylate × 1 MRD (4R)-2-METHYLPENTANE-2,4-DIOL × 2 MOH METHANOL × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.9；277 K；30 mM MES-BIS-Tris-Buffer, 1 mM dithiothreitol, 0.1 mM sodium EDTA, 75 mM LiCl, 0.2 mM Mega 8, 15 mM methyl 5-isoquinolinecarboxylate, 0.5 mM PKI (5-24) and 18-23 % methanol (v/v)0.004 mL drop volume, 1.0 mL reservoir volume
|
Resolution 1.56 Å R-free 0.192 |
| 6Y8C Crystal structure of the cAMP-dependent protein kinase A cocrystallized with ATP and PKI (5-24) Deposited 2020-03-04 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
6–25（20 aa）
|
Not recorded | MG MAGNESIUM ION × 1 ATP ADENOSINE-5'-TRIPHOSPHATE × 1 DMS DIMETHYL SULFOXIDE × 5 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.9；277 K；30 mM MES-BIS-Tris-Buffer, 1 mM dithiothreitol, 0.1 mM sodium EDTA, LiCl, Mega 8, ATP MgCl2 and 18-23 % methanol (v/v), 0.7 mM PKI(5-24), 0.004 mL drop volume, 0.5 mL reservoir volume
|
Resolution 1.76 Å R-free 0.190 |
| 6YNA Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with Fasudil (M77, soaked) Deposited 2020-04-13 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
12–30（19 aa）
|
Not recorded | MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 M77 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.9；277 K；0.24mM PKA, 30mM MES-BIS-TRIS-Buffer pH 6.2-6.9, 1mM DTT, 0.1mM EDTA, 75mM LiCl, 0.3mM Mega 8, 0.7mM PKI, 16%(v/v) methanol; soaking in buffer described with 0.12mM ligand solved in DMSO and 30%(v/v) MPD
|
Resolution 1.47 Å R-free 0.189 |
| 6YNB Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with short-chain Fasudil-derivative N-(2-aminoethyl)isoquinoline-5-sulfonamide (soaked) Deposited 2020-04-13 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
12–30（19 aa）
|
Not recorded | IQU N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE × 1 DMS DIMETHYL SULFOXIDE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.9；277 K；0.24mM PKA, 30mM MBT (MES/Bis-Tris Buffer pH 6.2-6.9), 1mM DTT, 0.1mM EDTA, 75mM LiCl, 0.3mM Mega 8, 0.7mM PKI, 16%(v/v) methanol; soaking in buffer described with 0.12mM ligand solved in DMSO and 30%(v/v) MPD
|
Resolution 1.72 Å R-free 0.201 |
| 6YNC Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with the methylated Fasudil-derived fragment N-methylisoquinoline-5-sulfonamide (soaked) Deposited 2020-04-13 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
12–30（19 aa）
|
Not recorded | 7CT ~{N}-methylisoquinoline-5-sulfonamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.9；277 K；0.24mM PKA, 30mM MBT (MES/Bis-Tris Buffer pH 6.2-6.9), 1mM DTT, 0.1mM EDTA, 75mM LiCl, 0.3mM Mega 8, 0.7mM PKI, 16%(v/v) methanol; soaking in buffer described with 0.12mM ligand solved in DMSO and 30%(v/v) MPD
|
Resolution 1.40 Å R-free 0.173 |
| 6YNR Crystal structure of the cAMP-dependent protein kinase A in complex with 1,7-Naphthyridin-8-amine (soaked) and PKI (5-24) Deposited 2020-04-14 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
6–25（20 aa）
|
Not recorded | MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 DMS DIMETHYL SULFOXIDE × 1 O72 1,7-naphthyridin-8-amine × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.9；277 K；0.2 mM PKA, 100 mM MBT (MES/Bis-Tris Puffer pH 6.9), 1 mM DTT, 0.1 mM EDTA, 75 mM LiCl, 0.2 mM Mega8, 0.5 mM PKI and 18-23% (v/v) Methanol. Soaking in buffer described above with 10% (v/v) 1,7-Naphthydrin-8-amine in DMSO (1M stock) and 30% (v/v) MPD
|
Resolution 1.90 Å R-free 0.221 |
| 6YNT Crystal structure of the cAMP-dependent protein kinase A in complex with aminofasudil and PKI (5-24) Deposited 2020-04-14 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
6–25（20 aa）
|
Not recorded | MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 2 DMS DIMETHYL SULFOXIDE × 2 LRT 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine × 1 MRD (4R)-2-METHYLPENTANE-2,4-DIOL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.9；277 K；0.2 mM PKA , 100 mM MBT (MES/Bis-Tris Puffer pH 6.9), 1 mM DTT, 0.1 mM EDTA, 75 mM LiCl, 0.2 mM Mega8, 0.5 mM PKI, 16-23% (v/v) Methanol. Soaking in buffer with 10% (v/v) of aminofasudil (50mM stock) in DMSO and 30% (v/v) MPD
|
Resolution 1.52 Å R-free 0.191 |
| 6YOT Crystal structure of the cAMP-dependent protein kinase A cocrystallized with N,N-dimethylisoquinoline-5-sulfonamide and PKI (5-24) Deposited 2020-04-15 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
6–25（20 aa）
|
Not recorded | P4W ~{N},~{N}-dimethylisoquinoline-5-sulfonamide × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.9；277 K；0,2 mM PKA in 100 mM MES-BIS-Tris-Buffer, 1 mM dithiothreitol, 0.1 mM sodium EDTA, 75 mM LiCl, 0.2 mM Mega 8, 0.5 mM PKI, 15 mM N,N-dimethylisoquinoline-5-sulfonamide in DMSO and 18-23 % methanol (v/v) 0.004 mL drop volume, 0.5 mL reservoir volume
|
Resolution 1.96 Å R-free 0.213 |
| 6YPP Crystal structure of the cAMP-dependent protein kinase A cocrystallized with PKI (5-24). Soaking of aminofasudil and displacing it with the fragment isoquinoline. Deposited 2020-04-16 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
6–25（20 aa）
|
Not recorded | ISQ ISOQUINOLINE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.9；277 K；0,2 mM PKA in 100 mM MES-BIS-Tris-Buffer, 1 mM dithiothreitol, 0.1 mM sodium EDTA, 75 mM LiCl, 0.2 mM Mega 8 and 23 % methanol (v/v)
0.003 mL drop volume, 0.5 mL reservoir volume
Soaking of aminofasudil: in buffer with 10% of ligand in DMSO (50 mM stock) and 30% MPD
Displacement with isoquinoline: in buffer with 10% of ligand in DMSO and 30% MPD
|
Resolution 1.75 Å R-free 0.203 |
| 6YQI Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with long-chain Fasudil-derivative N-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide (soaked) Deposited 2020-04-17 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
12–30（19 aa）
|
Not recorded | 6TV ~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.9；277 K；0.24mM PKA, 30mM MBT (MES/Bis-Tris Buffer pH 6.2-6.9), 1mM DTT, 0.1mM EDTA, 75mM LiCl, 0.3mM Mega 8, 0.7mM PKI, 16%(v/v) methanol; soaking in buffer described with 0.12mM ligand solved in DMSO and 30%(v/v) MPD
|
Resolution 1.42 Å R-free 0.180 |
| 6YQJ Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with open-chain Fasudil-derivative 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium (soaked) Deposited 2020-04-17 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
12–30（19 aa）
|
Not recorded | 6TX 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.9；277 K；0.24mM PKA, 30mM MBT (MES/Bis-Tris Buffer pH 6.2-6.9), 1mM DTT, 0.1mM EDTA, 75mM LiCl, 0.3mM Mega 8, 0.7mM PKI, 16%(v/v) methanol; soaking in buffer described with 0.12mM ligand solved in DMSO and 30%(v/v) MPD
|
Resolution 1.58 Å R-free 0.201 |
| 6YQK Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a methylisoquinoline Fasudil-derivative (soaked) Deposited 2020-04-17 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
12–30（19 aa）
|
Not recorded | 7KB 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.9；277 K；0.24mM PKA, 30mM MBT (MES/Bis-Tris Buffer pH 6.2-6.9), 1mM DTT, 0.1mM EDTA, 75mM LiCl, 0.3mM Mega 8, 0.7mM PKI, 16%(v/v) methanol; soaking in buffer described with 0.12mM ligand solved in DMSO and 30%(v/v) MPD
|
Resolution 1.67 Å R-free 0.202 |
| 7AXT Crystal structure of the cAMP-dependent protein kinase A cocrystallized with isoquinoline-5-carboxylic acid and PKI (5-24) Deposited 2020-11-10 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
6–25（20 aa）
|
Not recorded | S9B isoquinoline-5-carboxylic acid × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；30mM MBT, 1mM DTT, 0.1mM EDTA, 75mM LiCl, 0.3mM Mega8, 0.07mM PKI, 10mM of isoquinoline-5-carboxylic acid (solved in DMSO, 100mM) and 20% (v/v) MeOH
|
Resolution 1.86 Å R-free 0.226 |
| 7AXV Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 5-isoquinolinesulfonic acid and PKI (5-24) Deposited 2020-11-10 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
6–25（20 aa）
|
Not recorded | S95 isoquinoline-5-sulfonic acid × 2 DMS DIMETHYL SULFOXIDE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.9；277 K；30mM MBT, 1mM DTT, 0.1mM EDTA, 75mM LiCl, 0.3mM Mega8, 0.07mM PKI, 10mM of 5-isoquinolinesulfonic acid (solved in DMSO, 100mM) and 20% (v/v) MeOH
|
Resolution 1.79 Å R-free 0.231 |
| 7AXW Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 1-aminoisoquinoline and PKI (5-24) Deposited 2020-11-10 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
6–25（20 aa）
|
Not recorded | 1SQ ISOQUINOLIN-1-AMINE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.9；277 K；30mM MBT, 1mM DTT, 0.1mM EDTA, 75mM LiCl, 0.3mM Mega8, 0.07mM PKI, 10mM of 1-aminoisoquinoline (solved in DMSO, 100mM) and 20% (v/v) MeOH
|
Resolution 1.69 Å R-free 0.219 |
| 7BAQ Crystal structure of the cAMP-dependent protein kinase A cocrystallized with a chiral ligand (S- and E-configuration) and PKI (5-24) Deposited 2020-12-16 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
6–23（18 aa）
|
Not recorded | T82 (S,E)-3-(2-(3-bromo-4-hydroxybenzylidene)hydrazineyl)-2-(3-chlorophenyl)-3-oxopropan-1-aminium × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；0.2 mM PKA in 100 mM MES-BIS-Tris-Buffer, 1 mM dithiothreitol, 0.1 mM sodium EDTA, 75 mM LiCl, 0.2 mM Mega 8, 0.5 mM PKI and 18-23 % methanol (v/v) 0.003 mL drop volume, 0.5 mL reservoir volume
|
Resolution 1.54 Å R-free 0.220 |
| 7BB0 Crystal structure of the cAMP-dependent protein kinase A cocrystallized with NAT22-366511 and PKI (5-24) Deposited 2020-12-16 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
6–25（20 aa）
|
Not recorded | T7W (R)-3,3-dimethyl-5-oxo-5-(6-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)pentanoic acid × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；0.2 mM PKA in 30 mM MES-BIS-Tris-Buffer, 1 mM dithiothreitol, 0.1 mM sodium EDTA, 75 mM LiCl, 0.2 mM Mega 8, 0.5 mM PKI and 18-23 % methanol (v/v) 0.003 mL drop volume, 0.5 mL reservoir volume
|
Resolution 1.75 Å R-free 0.235 |
| 7PID Protein kinase A catalytic subunit in complex with PKI5-24 and EN060 Deposited 2021-08-19 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
6–25（20 aa）
|
Not recorded | 7QI 2-azanyl-5-[3-[(3R)-morpholin-3-yl]phenyl]benzenecarbonitrile × 1 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；Protein at 8 mg/mL in 100 mM Mes-Bis-Tris pH 6.9, 75 mM Lithium chloride, 1 mM DTT, 100 mM Sodium-EDTA. Master-Mix: 540 uL of protein + 15 uL 10 mM Mega8 in Water + 45 uL 10 mM PKI5-24 in protein-buffer. 70 % Master-Mix mixed with 30 % 50 mM ligand in DMSO before setting of drops. 15-24 % Methanol/Water in Reservoir.
|
Resolution 1.50 Å R-free 0.161 |
| 7PIE Protein kinase A catalytic subunit in complex with PKI5-24 and EN068 Deposited 2021-08-19 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
6–25（20 aa）
|
Not recorded | 7QF 2-azanyl-5-[3-[(2R)-morpholin-2-yl]phenyl]benzenecarbonitrile × 1 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；Protein at 8 mg/mL in 100 mM Mes-Bis-Tris pH 6.9, 75 mM Lithium chloride, 1 mM DTT, 100 mM Sodium-EDTA. Master-Mix: 540 uL of protein + 15 uL 10 mM Mega8 in Water + 45 uL 10 mM PKI5-24 in protein-buffer. 70 % Master-Mix mixed with 30 % 50 mM ligand in DMSO before setting of drops. 15-24 % Methanol/Water in Reservoir.
|
Resolution 1.43 Å R-free 0.158 |
| 7PIF Protein kinase A catalytic subunit in complex with PKI5-24 and EN086 Deposited 2021-08-19 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
6–25（20 aa）
|
Not recorded | 7QL 5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]-2-azanyl-benzenecarbonitrile × 1 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 CL CHLORIDE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；Protein at 8 mg/mL in 100 mM Mes-Bis-Tris pH 6.9, 75 mM Lithium chloride, 1 mM DTT, 100 mM Sodium-EDTA. Master-Mix: 540 uL of protein + 15 uL 10 mM Mega8 in Water + 45 uL 10 mM PKI5-24 in protein-buffer. 70 % Master-Mix mixed with 30 % 50 mM ligand in DMSO before setting of drops. 15-24 % Methanol/Water in Reservoir.
|
Resolution 1.40 Å R-free 0.155 |
| 7PIG Protein kinase A catalytic subunit in complex with PKI5-24 and EN088 Deposited 2021-08-19 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
6–25（20 aa）
|
Not recorded | 7QR 6-azanyl-2-chloranyl-3-[(Z)-piperidin-3-ylidenemethyl]benzenecarbonitrile × 1 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；Protein at 8 mg/mL in 100 mM Mes-Bis-Tris pH 6.9, 75 mM Lithium chloride, 1 mM DTT, 100 mM Sodium-EDTA. Master-Mix: 540 uL of protein + 15 uL 10 mM Mega8 in Water + 45 uL 10 mM PKI5-24 in protein-buffer. 70 % Master-Mix mixed with 30 % 50 mM ligand in DMSO before setting of drops. 15-24 % Methanol/Water in Reservoir.
|
Resolution 1.55 Å R-free 0.154 |
| 7PIH Protein kinase A catalytic subunit in complex with PKI5-24 and EN093 Deposited 2021-08-19 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
6–25（20 aa）
|
Not recorded | 7QW 6-[3-[[(3~{R})-3-azanylpyrrolidin-1-yl]methyl]phenyl]-4~{H}-isoquinolin-1-one × 1 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 CL CHLORIDE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；Protein at 8 mg/mL in 100 mM Mes-Bis-Tris pH 6.9, 75 mM Lithium chloride, 1 mM DTT, 100 mM Sodium-EDTA. Master-Mix: 540 uL of protein + 15 uL 10 mM Mega8 in Water + 45 uL 10 mM PKI5-24 in protein-buffer. 70 % Master-Mix mixed with 30 % 50 mM ligand in DMSO before setting of drops. 15-24 % Methanol/Water in Reservoir
|
Resolution 1.37 Å R-free 0.157 |
| 7PNS Protein kinase A catalytic subunit in complex with PKI5-24 and EN081 Deposited 2021-09-07 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
6–25（20 aa）
|
Not recorded | MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 7W8 2-azanyl-6-[5-[(dimethylamino)methyl]-2-fluoranyl-phenyl]-1H-indole-3-carbonitrile × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；Protein at 8 mg/mL in 100 mM Mes-Bis-Tris pH 6.9, 75 mM Lithium chloride, 1 mM DTT, 100 mM Sodium-EDTA. Master-Mix: 540 uL of protein + 15 uL 10 mM Mega8 in Water + 45 uL 10 mM PKI5-24 in protein-buffer. 70 % Master-Mix mixed with 30 % 50 mM ligand in DMSO before setting of drops. 15-24 % Methanol/Water in Reservoir.
|
Resolution 1.85 Å R-free 0.202 |