5wnh

X-RAY CO-STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE (ROCK1) WITH A HIGHLY SELECTIVE INHIBITOR

Method: X-RAY DIFFRACTION D_max: 165.2 Å Quality: REASONABLE

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1. Protein Identity and Related Structures Protein Identity & Related Structures

Rho-associated protein kinase 1

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 homooligomer Homooligomer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain A； UniProt 6–415 Chain B； UniProt 6–415	Fragment：UNP residues 6-415	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
2	Protein homooligomer Homooligomer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain C； UniProt 6–415 Chain D； UniProt 6–415	Fragment：UNP residues 6-415	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

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 5WNH	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 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	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 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	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
3D9V CRYSTAL STRUCTURE OF ROCK I BOUND TO H-1152P A DI-METHYLATED VARIANT OF FASUDIL Deposited 2008-05-27	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	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
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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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
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 47 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 Author chain C； PDBConstruct 6–415； UniProt 6–415 Author chain D； 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

P(r) Distance Distribution P(r) Distribution

Download Download SAXS (.dat) P(r) (.pr.out) CIF

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	5wnh
Deposition date deposition_date	2017-07-31
Structure title title	X-RAY CO-STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE (ROCK1) WITH A HIGHLY SELECTIVE INHIBITOR
Keywords keywords	;RHO KINASE, KINASE INHIBITOR, PHOSPHORYLATION, TRANSFERASE-INHIBITOR COMPLEX, TRANSFERASE, TRANSFERASE-TRANSFERASE inhibitor complex ;; TRANSFERASE/TRANSFERASE inhibitor
Experimental Method method	X-RAY DIFFRACTION

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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier	46.25 Å
Radius of gyration Rg (electron density) rg_electron	46.56 Å
Forward intensity I(0) i0	469813000.00
Molecular weight molecular_weight	180390.0 kDa
Excluded volume excluded_volume	226210 Å³
Envelope volume envelope_volume	318610 Å³
Hydration-shell volume shell_volume	60298 Å³
Envelope diameter envelope_diameter	176.5 Å
Shell Rg shell_rg	47.35 Å
Envelope Rg envelope_rg	46.02 Å
Shape Rg shape_rg	46.57 Å
Total Rg total_rg	46.56 Å
Total atoms total_atoms	12704
Residues n_residues	1544
Spherical-harmonic order n_harmonics	20
q range q_range	— – 0.5000 Å⁻¹
Data points n_points	101
Shell type shell_type	directional
Solvent electron density solvent_density	0.3340 e/Å³
Shell contrast contrast_shell	0.0300 e/Å³
CRYSOL version crysol_version	4.1.3

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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax	165.2 Å
Rg (real space) rg_real	46.63 Å
Rg uncertainty (real space) rg_real_error	1.86 Å
I(0) (real space) i0_real	4.6980e+08
I(0) uncertainty (real space) i0_real_error	9.4390e+06
Rg (reciprocal space) rg_reciprocal	46.26 Å
I(0) (reciprocal space) i0_reciprocal	469600000.0000
Solution quality estimate total_estimate	0.6055
Solution quality rating solution_quality	REASONABLE a REASONABLE solution
P(r) peaks n_peaks	1
Primary peak position r_peak_primary	53.4 Å
Skewness Skewness skewness	0.539
Kurtosis Kurtosis kurtosis	-0.011
Angular range angular_range	— – 0.1700 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	47990000.0000
Real-space data points n_real_points	35
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.760; Stabil: 1.000; Sysdev: 0.021; Positv: 1.000; Valcen: 0.943; Smooth: 0.580

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (3)

Entity 1 Entity 1 polymer

Description description	Rho-associated protein kinase 1
Molecular weight formula_weight	48012.3 kDa
EC 编号 ec_number	2.7.11.1
Source method src_method	man
Copy count entity_count	4

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B,C,D
Atom count atom_count	12783

GSLHMSFETRFEKMDNLLRDPKSEVNSDCLLDGLDALVYDLDFPALRKNKNIDNFLSRYKDTINKIRDLRMKAEDYEVVKVIGRGAFGEVQLVRHKSTRKVYAMKLLSKFEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYMPGGDLVNLMSNYDVPEKWARFYTAEVVLALDAIHSMGFIHRDVKPDNMLLDKSGHLKLADFGTCMKMNKEGMVRCDTAVGTPDYISPEVLKSQGGDGYYGRECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMNHKNSLTFPDDNDISKEAKNLICAFLTDREVRLGRNGVEEIKRHLFFKNDQWAWETLRDTVAPVVPDLSSDIDTSNFDDLEEDKGEEETFPIPKAFVGNQLPFVGFTYYSNRRYLSSANPNDNR

来源 Source

来源生物 organism	Homo sapiens
通用名 common_name	Human
NCBI Class编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Spodoptera frugiperda

Entity 2 Entity 2 non-polymer

Description description	;(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 ;
Molecular weight formula_weight	486.6 kDa
Source method src_method	syn
Copy count entity_count	4

Entity 3 Entity 3 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	79

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7. Fold Classification (SCOP + CATH) 8 domains

CATH v4.4 (8 domains)

Domain ID domain_id	5wnhA01
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	200 — Phosphorylase Kinase; domain 1
Homologous superfamily homologous superfamily	20 — Phosphorylase Kinase; domain 1

Domain ID domain_id	5wnhA02
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	510 — Transferase(Phosphotransferase); domain 1
Homologous superfamily homologous superfamily	10 — Transferase(Phosphotransferase) domain 1

Domain ID domain_id	5wnhB01
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	200 — Phosphorylase Kinase; domain 1
Homologous superfamily homologous superfamily	20 — Phosphorylase Kinase; domain 1

Domain ID domain_id	5wnhB02
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	510 — Transferase(Phosphotransferase); domain 1
Homologous superfamily homologous superfamily	10 — Transferase(Phosphotransferase) domain 1

Domain ID domain_id	5wnhC01
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	200 — Phosphorylase Kinase; domain 1
Homologous superfamily homologous superfamily	20 — Phosphorylase Kinase; domain 1

Domain ID domain_id	5wnhC02
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	510 — Transferase(Phosphotransferase); domain 1
Homologous superfamily homologous superfamily	10 — Transferase(Phosphotransferase) domain 1

Domain ID domain_id	5wnhD01
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	200 — Phosphorylase Kinase; domain 1
Homologous superfamily homologous superfamily	20 — Phosphorylase Kinase; domain 1

Domain ID domain_id	5wnhD02
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	510 — Transferase(Phosphotransferase); domain 1
Homologous superfamily homologous superfamily	10 — Transferase(Phosphotransferase) domain 1

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8. Citations (1)

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Unit-cell length a length_a	162.923 Å
Unit-cell length b length_b	81.975 Å
Unit-cell length c length_c	167.476 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	115.68 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	16

Space group space_group	C 1 2 1
Space-group number int_tables_number	5
Crystal system crystal_system	—

Resolution resolution	3.100 Å
Low-resolution limit resolution_low	40.000 Å
R factor r_factor	0.2270
R_work r_work	0.2270
R_free r_free	0.2340

fit	/app/data/saxs_computation/wn/5wnh/5wnh.fit
pddf	/app/data/pr_computation/wn/5wnh/5wnh.pr.out
profile	/app/data/saxs_computation/wn/5wnh/5wnh.dat