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3d9v

CRYSTAL STRUCTURE OF ROCK I BOUND TO H-1152P A DI-METHYLATED VARIANT OF FASUDIL

Method: X-RAY DIFFRACTION Dmax: 129.6 Å Quality: GOOD
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1. Protein Identity and Related Structures Protein Identity & Related Structures

Rho-associated protein kinase 1

Homo sapiens

UniProt Q13464

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 homooligomer Homooligomer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain A； UniProt 6–415 Chain B； UniProt 6–415 Fragment：N-terminal and kinase domain, residues 6-415 H52 (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE × 2 X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION；pH 5.5；298 K；4.5% PEG3350, 100mM MES, PH 5.5,0.45mM PROTEIN, 50mM CACL2, 10mM DTT, pH 5.50, vapor diffusion, temperature 298K Resolution 3.30 Å R-free 0.280

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 3D9V Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
1S1C Crystal structure of the complex between the human RhoA and Rho-binding domain of human ROCKI Deposited 2004-01-06 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain X 946–1015（70 aa） Fragment：Rho-binding domain of ROCKI, residues 947-1015
Chain Y 946–1015（70 aa） Fragment：Rho-binding domain of ROCKI, residues 947-1015
Not recorded MG MAGNESIUM ION × 2 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 2 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 7.5；293 K；TRIS, PEG 3350, isopropyl alcohol, pH 7.5, EVAPORATION, temperature 293K
Resolution 2.60 Å R-free 0.257
2ESM Crystal Structure of ROCK 1 bound to fasudil Deposited 2005-10-26 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 6–415（410 aa） Fragment：N-terminal kinase domain, residue 6-415
Chain B 6–415（410 aa） Fragment：N-terminal kinase domain, residue 6-415
Not recorded M77 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5.5；298 K；0.45mM protein, 5% PEG3350, 100mM MES, 50mM CaCl2, 10mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 5.50
Resolution 3.20 Å R-free 0.269
2ETK Crystal Structure of ROCK 1 bound to hydroxyfasudil Deposited 2005-10-27 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 6–415（410 aa） Fragment：N-terminal and kinase domain, residues 6-415
Chain B 6–415（410 aa） Fragment：N-terminal and kinase domain, residues 6-415
Not recorded HFS 1-(1-HYDROXY-5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；4.5% PEG3350, 100mM Mes, pH 5.5, 50mM CaCl2, 10mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.96 Å R-free 0.298
2ETR Crystal Structure of ROCK I bound to Y-27632 Deposited 2005-10-27 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 6–415（410 aa） Fragment：N-terminal and kinase domain, residues 6-415
Chain B 6–415（410 aa） Fragment：N-terminal and kinase domain, residues 6-415
Not recorded Y27 (R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXANECARBOXAMIDE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；4.5% PEG3350, 100mM MES, pH 5.5, 50mM CaCl2, 10mM DTT, 0.45 mM protein, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.60 Å R-free 0.266
2V55 Mechanism of multi-site phosphorylation from a ROCK-I:RhoE complex structure Deposited 2008-10-01 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 1–406（406 aa） Fragment：KINASE DOMAIN, RESIDUES 1-406
Not recorded ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 MG MAGNESIUM ION × 2 GTP GUANOSINE-5'-TRIPHOSPHATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.5；0.6 - 1 M NA/K TARTRATE, 0.1 M MES [PH 5-6], 0.2 M LISO4
Resolution 3.71 Å R-free 0.269
2V55 Mechanism of multi-site phosphorylation from a ROCK-I:RhoE complex structure Deposited 2008-10-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 1–406（406 aa） Fragment：KINASE DOMAIN, RESIDUES 1-406
Not recorded ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 MG MAGNESIUM ION × 2 GTP GUANOSINE-5'-TRIPHOSPHATE × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.5；0.6 - 1 M NA/K TARTRATE, 0.1 M MES [PH 5-6], 0.2 M LISO4
Resolution 3.71 Å R-free 0.269
3NCZ X-Ray Co-structure of Rho-Associated Protein Kinase (ROCK1) with a potent 2H-isoquinolin-1-one inhibitor Deposited 2010-06-06 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 6–415（410 aa） Fragment：N-TERMINAL AND KINASE DOMAIN, RESIDUES 6-415
Chain B 6–415（410 aa） Fragment：N-TERMINAL AND KINASE DOMAIN, RESIDUES 6-415
Not recorded 3NC cis-4-amino-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)cyclohexanecarboxamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；8.5% PEG3350, 0.1M MES, 50 mM CaCl2, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 3.00 Å R-free 0.328
3NCZ X-Ray Co-structure of Rho-Associated Protein Kinase (ROCK1) with a potent 2H-isoquinolin-1-one inhibitor Deposited 2010-06-06 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 6–415（410 aa） Fragment：N-TERMINAL AND KINASE DOMAIN, RESIDUES 6-415
Chain D 6–415（410 aa） Fragment：N-TERMINAL AND KINASE DOMAIN, RESIDUES 6-415
Not recorded 3NC cis-4-amino-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)cyclohexanecarboxamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；8.5% PEG3350, 0.1M MES, 50 mM CaCl2, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 3.00 Å R-free 0.328
3NDM Crystal structure of Rho-Associated Protein Kinase (ROCK1) with a potent isoquinolone derivative Deposited 2010-06-07 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 6–415（410 aa） Fragment：N-TERMINAL AND KINASE DOMAIN, RESIDUES 6-415
Chain B 6–415（410 aa） Fragment：N-TERMINAL AND KINASE DOMAIN, RESIDUES 6-415
Not recorded 3ND (3S,4R)-N-(7-chloro-1-oxo-1,4-dihydroisoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；8.5% PEG3350, 0.1M MES, 50 mM CaCl2, pH 6.0, vapor diffusion, hanging drop, temperature 298K
Resolution 3.30 Å R-free 0.310
3NDM Crystal structure of Rho-Associated Protein Kinase (ROCK1) with a potent isoquinolone derivative Deposited 2010-06-07 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 6–415（410 aa） Fragment：N-TERMINAL AND KINASE DOMAIN, RESIDUES 6-415
Chain D 6–415（410 aa） Fragment：N-TERMINAL AND KINASE DOMAIN, RESIDUES 6-415
Not recorded 3ND (3S,4R)-N-(7-chloro-1-oxo-1,4-dihydroisoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；8.5% PEG3350, 0.1M MES, 50 mM CaCl2, pH 6.0, vapor diffusion, hanging drop, temperature 298K
Resolution 3.30 Å R-free 0.310
3O0Z Crystal structure of a coiled-coil domain from human ROCK I Deposited 2010-07-20 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 535–700（166 aa） Fragment：coiled-coil domain (unp residues 535-700)
Chain B 535–700（166 aa） Fragment：coiled-coil domain (unp residues 535-700)
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.9；293 K；13% MPD, 100 mM NaCl, 100 mM sodium acetate, 10 mM DTT, 5% glycerol, 10 mM spermidine, pH 4.9, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.33 Å R-free 0.286
3O0Z Crystal structure of a coiled-coil domain from human ROCK I Deposited 2010-07-20 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 535–700（166 aa） Fragment：coiled-coil domain (unp residues 535-700)
Chain D 535–700（166 aa） Fragment：coiled-coil domain (unp residues 535-700)
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.9；293 K；13% MPD, 100 mM NaCl, 100 mM sodium acetate, 10 mM DTT, 5% glycerol, 10 mM spermidine, pH 4.9, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.33 Å R-free 0.286
3TV7 Human Rho-associated protein kinase 1 (ROCK 1) in COMPLEX WITH RKI1342 Deposited 2011-09-19 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 6–415（410 aa） Fragment：N-terminal kinase domain, residue 6-415
Chain B 6–415（410 aa） Fragment：N-terminal kinase domain, residue 6-415
Not recorded 07Q 1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea × 2 EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.4；292 K；10 mg/ml ROCK1, 75 mm hepes pH 7.4, 2.5 % tacsimate ph 7.4, 5 % PEG 5000 MME, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 2.75 Å R-free 0.253
3TV7 Human Rho-associated protein kinase 1 (ROCK 1) in COMPLEX WITH RKI1342 Deposited 2011-09-19 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 6–415（410 aa） Fragment：N-terminal kinase domain, residue 6-415
Chain D 6–415（410 aa） Fragment：N-terminal kinase domain, residue 6-415
Not recorded 07Q 1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea × 2 EDO 1,2-ETHANEDIOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.4；292 K；10 mg/ml ROCK1, 75 mm hepes pH 7.4, 2.5 % tacsimate ph 7.4, 5 % PEG 5000 MME, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 2.75 Å R-free 0.253
3TWJ Rho-associated protein kinase 1 (ROCK 1) IN COMPLEX WITH RKI1447 Deposited 2011-09-21 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 6–415（410 aa） Fragment：N-terminal kinase domain, residue 6-415
Chain B 6–415（410 aa） Fragment：N-terminal kinase domain, residue 6-415
Not recorded 07R 1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea × 1 EDO 1,2-ETHANEDIOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.4；291 K；10 MG/ML ROCK1, 75 MM hepes ph 7.4, 2.5 % tacsimate pH 7.4, 5 % PEG 5000 MME, VAPOR DIFFUSION, SITTING DROP, temperature 291K
Resolution 2.90 Å R-free 0.289
3TWJ Rho-associated protein kinase 1 (ROCK 1) IN COMPLEX WITH RKI1447 Deposited 2011-09-21 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 6–415（410 aa） Fragment：N-terminal kinase domain, residue 6-415
Chain D 6–415（410 aa） Fragment：N-terminal kinase domain, residue 6-415
Not recorded 07R 1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea × 1 EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.4；291 K；10 MG/ML ROCK1, 75 MM hepes ph 7.4, 2.5 % tacsimate pH 7.4, 5 % PEG 5000 MME, VAPOR DIFFUSION, SITTING DROP, temperature 291K
Resolution 2.90 Å R-free 0.289
3V8S Human RHO-ASSOCIATED PROTEIN KINASE 1 (ROCK 1) IN COMPLEX WITH INDAZOLE DERIVATIVE (COMPOUND 18) Deposited 2011-12-23 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 6–415（410 aa） Fragment：RESIDUE 6-415
Chain B 6–415（410 aa） Fragment：RESIDUE 6-415
Not recorded 0HD 1-(1H-indazol-5-yl)-3-(2-phenylethyl)urea × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.4；291 K；10 MG/ML ROCK1, 25 MM HEPES PH 7.4, 50 MM MES PH 6.5, 2.5% TACSIMATE PH 7.0, 5% PEG 5000 MME, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 291K
Resolution 2.29 Å R-free 0.236
3V8S Human RHO-ASSOCIATED PROTEIN KINASE 1 (ROCK 1) IN COMPLEX WITH INDAZOLE DERIVATIVE (COMPOUND 18) Deposited 2011-12-23 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 6–415（410 aa） Fragment：RESIDUE 6-415
Chain D 6–415（410 aa） Fragment：RESIDUE 6-415
Not recorded 0HD 1-(1H-indazol-5-yl)-3-(2-phenylethyl)urea × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.4；291 K；10 MG/ML ROCK1, 25 MM HEPES PH 7.4, 50 MM MES PH 6.5, 2.5% TACSIMATE PH 7.0, 5% PEG 5000 MME, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 291K
Resolution 2.29 Å R-free 0.236
4L2W Crystal structure of the Shroom-Binding domain of human Rock1 Deposited 2013-06-04 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 834–914（81 aa） Fragment：Shroom binding Domain (UNP residues 834-914)
Chain D 834–914（81 aa） Fragment：Shroom binding Domain (UNP residues 834-914)
Mutation：E884A, K885A, E886A Mutation：E884A, K885A, E886A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6；277 K；0.1M Citrate, 1.0M Ammonium Sulfate, pH 6.0, VAPOR DIFFUSION, temperature 277K
Resolution 2.49 Å R-free 0.276
4L2W Crystal structure of the Shroom-Binding domain of human Rock1 Deposited 2013-06-04 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 834–914（81 aa） Fragment：Shroom binding Domain (UNP residues 834-914)
Chain B 834–914（81 aa） Fragment：Shroom binding Domain (UNP residues 834-914)
Mutation：E884A, K885A, E886A Mutation：E884A, K885A, E886A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6；277 K；0.1M Citrate, 1.0M Ammonium Sulfate, pH 6.0, VAPOR DIFFUSION, temperature 277K
Resolution 2.49 Å R-free 0.276
4W7P Crystal Structure of ROCK 1 bound to YB-15-QD37 Deposited 2014-08-22 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–410（409 aa）
Chain B 2–410（409 aa）
Not recorded 3J7 N~1~-[2-(1H-indazol-5-yl)pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropane-1,2-diamine × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M MES PH 5.5, 50 mM CACL2, 7% PEG 3350
Resolution 2.80 Å R-free 0.246
4W7P Crystal Structure of ROCK 1 bound to YB-15-QD37 Deposited 2014-08-22 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 2–410（409 aa）
Chain D 2–410（409 aa）
Not recorded 3J7 N~1~-[2-(1H-indazol-5-yl)pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropane-1,2-diamine × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M MES PH 5.5, 50 mM CACL2, 7% PEG 3350
Resolution 2.80 Å R-free 0.246
4W7P Crystal Structure of ROCK 1 bound to YB-15-QD37 Deposited 2014-08-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 2–410（409 aa）
Chain B 2–410（409 aa）
Chain C 2–410（409 aa）
Chain D 2–410（409 aa）
Not recorded 3J7 N~1~-[2-(1H-indazol-5-yl)pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropane-1,2-diamine × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M MES PH 5.5, 50 mM CACL2, 7% PEG 3350
Resolution 2.80 Å R-free 0.246
4YVC ROCK 1 bound to thiazole inhibitor Deposited 2015-03-19 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 6–415（410 aa） Fragment：N-terminal kinase domain (UNP residues 6-415)
Chain B 6–415（410 aa） Fragment：N-terminal kinase domain (UNP residues 6-415)
Not recorded 4KH 2-fluoro-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]benzamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；0.45 mM protein, 5% PEG3350, 100 mM MES, 50 mM calcium chloride, 10 mM DTT
Resolution 3.20 Å R-free 0.221
4YVE ROCK 1 bound to methoxyphenyl thiazole inhibitor Deposited 2015-03-19 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 6–415（410 aa） Fragment：N-terminal kinase domain (UNP residues 6-415)
Chain B 6–415（410 aa） Fragment：N-terminal kinase domain (UNP residues 6-415)
Not recorded 4KK 2-(3-methoxyphenyl)-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；0.45 mM protein, 5% PEG3350, 100 mM MES, 50 mM calcium chloride, 10 mM DTT
Resolution 3.40 Å R-free 0.244
5BML ROCK 1 bound to a pyridine thiazole inhibitor Deposited 2015-05-22 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 6–415（410 aa）
Chain B 6–415（410 aa）
Not recorded 4TW N-[4-(2-fluoropyridin-4-yl)thiophen-2-yl]-2-{3-[(methylsulfonyl)amino]phenyl}acetamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；4.5% PEG3350, 100mM MES, pH 5.5, 50mM CaCl2, 10mM DTT, 0.45 mM protein, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.95 Å R-free 0.235
5F5P Molecular Basis for Shroom2 Recognition by Rock1 Deposited 2015-12-04 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain C 834–913（80 aa）
Chain D 834–913（80 aa）
Not recorded CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；20% PEG 3350, 200 mM Magnesium Chloride, 100 mM Tris pH 8.5
Resolution 3.57 Å R-free 0.287
5F5P Molecular Basis for Shroom2 Recognition by Rock1 Deposited 2015-12-04 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain E 834–913（80 aa）
Chain F 834–913（80 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；20% PEG 3350, 200 mM Magnesium Chloride, 100 mM Tris pH 8.5
Resolution 3.57 Å R-free 0.287
5HVU Rho-associated protein kinase 1 (ROCK 1) in complex with a pyridine thiazole piperidine inhibitor Deposited 2016-01-28 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 6–415（410 aa）
Chain B 6–415（410 aa）
Not recorded 65R 2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；4.5% PEG3350, 100mM MES, pH 5.5, 50mM CaCl2, 10mM DTT, 0.45 mM protein, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.80 Å R-free 0.248
5KKS ROCK 1 bound to azaindole thiazole inhibitor Deposited 2016-06-22 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 6–415（410 aa）
Chain B 6–415（410 aa）
Not recorded 6U1 2-[3-(methylsulfonylamino)phenyl]-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethanamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；0.45 mM protein, 5% PEG3350, 100 mM MES, 50 mM calcium chloride, 10 mM DTT
Resolution 3.30 Å R-free 0.254
5KKT ROCK 1 bound to azaindole thiazole piperazine inhibitor Deposited 2016-06-22 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 6–415（410 aa）
Chain B 6–415（410 aa）
Not recorded 6U2 2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethanamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；0.45 mM protein, 5% PEG3350, 100 mM MES, 50 mM calcium chloride, 10 mM DTT
Resolution 2.80 Å R-free 0.237
5UZJ Crystal Structure of ROCK1 bound to an aminopyridine inhibitor Deposited 2017-02-26 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 6–415（410 aa） Fragment：kinase domain
Chain B 6–415（410 aa） Fragment：kinase domain
Not recorded 8UV N-[4-(2-aminopyridin-4-yl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)acetamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 5.5；298 K；4.5% PEG3350, 100MM MES, 50MM CACL2, 10MM DTT, 0.45 MM PROTEIN, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K
Resolution 3.30 Å R-free 0.241
5WNE X-RAY CO-STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE (ROCK1) WITH A HIGHLY SELECTIVE INHIBITOR Deposited 2017-07-31 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 6–415（410 aa） Fragment：UNP residues 6-415
Chain B 6–415（410 aa） Fragment：UNP residues 6-415
Not recorded B4J 3,4-dimethoxy-N-({3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}methyl)benzamide × 2 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；8.5% PEG3350, 0.1M MES, 50 MM CACL2, PH 6.0
Resolution 2.60 Å R-free 0.246
5WNE X-RAY CO-STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE (ROCK1) WITH A HIGHLY SELECTIVE INHIBITOR Deposited 2017-07-31 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 6–415（410 aa） Fragment：UNP residues 6-415
Chain D 6–415（410 aa） Fragment：UNP residues 6-415
Not recorded B4J 3,4-dimethoxy-N-({3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}methyl)benzamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；8.5% PEG3350, 0.1M MES, 50 MM CACL2, PH 6.0
Resolution 2.60 Å R-free 0.246
5WNF X-RAY CO-STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE (ROCK1) WITH A HIGHLY SELECTIVE INHIBITOR Deposited 2017-07-31 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 6–415（410 aa） Fragment：UNP residues 6-415
Chain B 6–415（410 aa） Fragment：UNP residues 6-415
Not recorded B4V 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-({3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}methyl)-1H-1,2,3-triazole-4-carboxamide × 2 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；8.5% PEG3350, 0.1M MES, 50 MM CACL2, PH 6.0
Resolution 2.45 Å R-free 0.247
5WNF X-RAY CO-STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE (ROCK1) WITH A HIGHLY SELECTIVE INHIBITOR Deposited 2017-07-31 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 6–415（410 aa） Fragment：UNP residues 6-415
Chain D 6–415（410 aa） Fragment：UNP residues 6-415
Not recorded B4V 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-({3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}methyl)-1H-1,2,3-triazole-4-carboxamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；8.5% PEG3350, 0.1M MES, 50 MM CACL2, PH 6.0
Resolution 2.45 Å R-free 0.247
5WNG X-RAY CO-STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE (ROCK1) WITH A HIGHLY SELECTIVE INHIBITOR Deposited 2017-07-31 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 6–415（410 aa） Fragment：UNP residues 6-415
Chain B 6–415（410 aa） Fragment：UNP residues 6-415
Not recorded B4Y (2R)-N-(3-cyanophenyl)-2-(3-{[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl}phenyl)pyrrolidine-1-carboxamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；8.5% PEG3350, 0.1M MES, 50 MM CACL2, PH 6.0
Resolution 2.90 Å R-free 0.250
5WNG X-RAY CO-STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE (ROCK1) WITH A HIGHLY SELECTIVE INHIBITOR Deposited 2017-07-31 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 6–415（410 aa） Fragment：UNP residues 6-415
Chain D 6–415（410 aa） Fragment：UNP residues 6-415
Not recorded B4Y (2R)-N-(3-cyanophenyl)-2-(3-{[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl}phenyl)pyrrolidine-1-carboxamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；8.5% PEG3350, 0.1M MES, 50 MM CACL2, PH 6.0
Resolution 2.90 Å R-free 0.250
5WNH X-RAY CO-STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE (ROCK1) WITH A HIGHLY SELECTIVE INHIBITOR Deposited 2017-07-31 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 6–415（410 aa） Fragment：UNP residues 6-415
Chain B 6–415（410 aa） Fragment：UNP residues 6-415
Not recorded B5G (2R)-N-(3-cyanophenyl)-2-{3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}pyrrolidine-1-carboxamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；8.5% PEG3350, 0.1M MES, 50 MM CACL2, PH 6.0
Resolution 3.10 Å R-free 0.234
5WNH X-RAY CO-STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE (ROCK1) WITH A HIGHLY SELECTIVE INHIBITOR Deposited 2017-07-31 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 6–415（410 aa） Fragment：UNP residues 6-415
Chain D 6–415（410 aa） Fragment：UNP residues 6-415
Not recorded B5G (2R)-N-(3-cyanophenyl)-2-{3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}pyrrolidine-1-carboxamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；8.5% PEG3350, 0.1M MES, 50 MM CACL2, PH 6.0
Resolution 3.10 Å R-free 0.234
6E9W Crystal structure of Rock1 with a pyridinylbenzamide based inhibitor Deposited 2018-08-01 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 6–415（410 aa）
Chain B 6–415（410 aa）
Not recorded J0P N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide × 2 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；296 K；1-1.5 M lithium sulfate, 0.1 M sodium citrate pH 6.2 to 6.6, 0.5 M ammonium sulfate
Resolution 2.96 Å R-free 0.255
7JOU CRYSTAL STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE 1 (ROCK1) IN COMPLEX WITH A PHENYLPYRAZOLE AMIDE INHIBITOR Deposited 2020-08-07 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 6–415（410 aa）
Not recorded VFS N-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；NULL
Resolution 3.32 Å R-free 0.248
7S25 ROCK1 IN COMPLEX WITH LIGAND G4998 Deposited 2021-09-03 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 7–402（396 aa） Fragment：KINASE DOMAIN
Chain B 7–402（396 aa） Fragment：KINASE DOMAIN
Not recorded CL CHLORIDE ION × 3 86G 2-[3-(methoxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]acetamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；15-17% PEG 5K MME, 0.1 M HEPES/NaOH pH 7.5, 5% (v/v) tacsimate pH 7.5
Resolution 2.34 Å R-free 0.271
7S25 ROCK1 IN COMPLEX WITH LIGAND G4998 Deposited 2021-09-03 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 7–402（396 aa） Fragment：KINASE DOMAIN
Chain D 7–402（396 aa） Fragment：KINASE DOMAIN
Not recorded 86G 2-[3-(methoxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]acetamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；15-17% PEG 5K MME, 0.1 M HEPES/NaOH pH 7.5, 5% (v/v) tacsimate pH 7.5
Resolution 2.34 Å R-free 0.271
7S26 ROCK1 IN COMPLEX WITH LIGAND G5018 Deposited 2021-09-03 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 6–402（397 aa） Fragment：KINASE DOMAIN
Chain B 6–402（397 aa） Fragment：KINASE DOMAIN
Not recorded EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 2 86K 2-[methyl(phenyl)amino]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydropyridin-1(2H)-yl]ethan-1-one × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；15-17% PEG 5K MME, 0.1 M HEPES/NaOH pH 7.5, 5% (v/v) tacsimate pH 7.5
Resolution 2.74 Å R-free 0.269
7S26 ROCK1 IN COMPLEX WITH LIGAND G5018 Deposited 2021-09-03 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 6–402（397 aa） Fragment：KINASE DOMAIN
Chain D 6–402（397 aa） Fragment：KINASE DOMAIN
Not recorded 86K 2-[methyl(phenyl)amino]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydropyridin-1(2H)-yl]ethan-1-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；15-17% PEG 5K MME, 0.1 M HEPES/NaOH pH 7.5, 5% (v/v) tacsimate pH 7.5
Resolution 2.74 Å R-free 0.269
8P0S Crystal structure HR1 domain of Rho-associated coiled-coil protein kinases (ROCK-HR1) Deposited 2023-05-10 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 420–550（131 aa）
Chain B 420–550（131 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；291.15 K；23% PEG 3350, 150 mM Tri-potassium citrate and 4% MPD (2-methyl-2,4-pentanediol)
Resolution 2.20 Å R-free 0.293
8ZH5 The Crystal Structure of the ROCK1 from Biortus. Deposited 2024-05-10 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 6–415（410 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.1M MgAC2, 0.1M NaAC pH4.5, 8% PEG 8000, 1.0M NDSB-256
Resolution 3.70 Å R-free 0.260

31 other PDB entries and 48 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name ROCK1_HUMAN
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 6–415； UniProt 6–415 Author chain B； PDBConstruct 6–415； UniProt 6–415

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

SAXS profile for 3d9v

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 3d9v
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2. Structure Basics 2. Structure Basics

Entry ID entry_id3d9v
Deposition date deposition_date2008-05-27
Structure title titleCRYSTAL STRUCTURE OF ROCK I BOUND TO H-1152P A DI-METHYLATED VARIANT OF FASUDIL
Keywords keywords;DIMER, DIMERIZATION, KINASE, PHOSPHORYLATION, FASUDIL, Apoptosis, ATP-binding, Coiled coil, Cytoplasm, Golgi apparatus, Membrane, Metal-binding, Nucleotide-binding, Phorbol-ester binding, Phosphoprotein, Polymorphism, Serine/threonine-protein kinase, Transferase, Zinc, Zinc-finger ;; TRANSFERASE
Experimental Method methodX-RAY DIFFRACTION
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier36.78 Å
Radius of gyration Rg (electron density) rg_electron36.97 Å
Forward intensity I(0) i0131302000.00
Molecular weight molecular_weight92568.0 kDa
Excluded volume excluded_volume115850 ų
Envelope volume envelope_volume154930 ų
Hydration-shell volume shell_volume38231 ų
Envelope diameter envelope_diameter138.6 Å
Shell Rg shell_rg39.20 Å
Envelope Rg envelope_rg36.84 Å
Shape Rg shape_rg36.99 Å
Total Rg total_rg37.08 Å
Total atoms total_atoms6517
Residues n_residues798
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3
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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax129.6 Å
Rg (real space) rg_real37.27 Å
Rg uncertainty (real space) rg_real_error1.81 Å
I(0) (real space) i0_real1.3130e+08
I(0) uncertainty (real space) i0_real_error2.5210e+06
Rg (reciprocal space) rg_reciprocal36.97 Å
I(0) (reciprocal space) i0_reciprocal131300000.0000
Solution quality estimate total_estimate0.7707
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary30.1 Å
Skewness Skewness skewness0.602
Kurtosis Kurtosis kurtosis-0.332
Angular range angular_range— – 0.2150 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha46530000.0000
Real-space data points n_real_points44
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.586; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.477; Smooth: 0.784
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (2)

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7. Fold Classification (SCOP + CATH) 4 domains

CATH v4.4 (4 domains)

Domain ID domain_id3d9vA01
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology200 — Phosphorylase Kinase; domain 1
Homologous superfamily homologous superfamily20 — Phosphorylase Kinase; domain 1
Domain ID domain_id3d9vA02
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology510 — Transferase(Phosphotransferase); domain 1
Homologous superfamily homologous superfamily10 — Transferase(Phosphotransferase) domain 1
Domain ID domain_id3d9vB01
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology200 — Phosphorylase Kinase; domain 1
Homologous superfamily homologous superfamily20 — Phosphorylase Kinase; domain 1
Domain ID domain_id3d9vB02
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology510 — Transferase(Phosphotransferase); domain 1
Homologous superfamily homologous superfamily10 — Transferase(Phosphotransferase) domain 1
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8. Citations (1)

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9. Files and Curves (10)