SAXSdb — 8tuc

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

Calcium/calmodulin-dependent protein kinase kinase 2

Homo sapiens

State in the Current Structure

Assembly	Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Associated Components	Method and Experimental Conditions	Structure Quality
1	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain A； UniProt 161–449	Fragment：residues 161-449	O7I (4M)-2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid × 1 SO4 SULFATE ION × 4 EDO 1,2-ETHANEDIOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；2.0 M (NH4)2S04, 2 M NaCl, 0.1 NaCacodylate	Resolution 1.50 Å R-free 0.207

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 8TUC	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
2ZV2 Crystal structure of human calcium/calmodulin-dependent protein kinase kinase 2, beta, CaMKK2 kinase domain in complex with STO-609 Deposited 2008-10-31	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 158–448（291 aa） Fragment：kinase domain	Not recorded	609 7-oxo-7H-benzimidazo[2,1-a]benz[de]isoquinoline-3-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.9；293 K；0.1M Sodium cacodylate (pH 5.9), 0.2M Sodium acetate trihydrate, 18% PEG 8000, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.40 Å R-free 0.252
5UY6 Crystal Structure of the Human CAMKK2B Deposited 2017-02-23	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 161–449（289 aa） Fragment：UNP residues 161-449	Not recorded	8R4 2-cyclopentyl-4-(5-phenylfuro[2,3-b]pyridin-3-yl)benzoic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；25% PEG 3350; 0.1M Bis-Tris; 0.2M ammonium acetate	Resolution 1.70 Å R-free 0.182
5UYJ Crystal Structure of the Human CAMKK2B Deposited 2017-02-24	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 161–449（289 aa） Fragment：UNP residues 161-449	Not recorded	8R7 2-cyclopentyl-4-(7-methoxyquinolin-4-yl)benzoic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；20% PEG 3350, 20 mM Ammonium Sulphate, 0.1M Citric acid-Hepes-CHES buffer system	Resolution 1.60 Å R-free 0.171
5VT1 Crystal Structure of the Human CAMKK2B bound to a thiadiazinone benzamide inhibitor Deposited 2017-05-15	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 161–449（289 aa） Fragment：UNP residues 161-449	Not recorded	9JS 4-({5-[(3-hydroxy-4-methylphenyl)amino]-4-oxo-4H-1,2,6-thiadiazin-3-yl}amino)benzamide × 1 MG MAGNESIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；24% PEG 8000, 0.1M magnesium acetate, 0.1M CHC buffer (citric acid, ches, hepes).	Resolution 1.90 Å R-free 0.185
5YV8 Structure of CaMKK2 in complex with CKI-002 Deposited 2017-11-24	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 158–448（291 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	91L 1-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid × 1 GOL GLYCEROL × 4 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1M sodium cacodylate (pH 6.0), 0.2M Sodium acetate, 22% PEG 8000, 0.03M glycyl-glycyl-glycine	Resolution 1.93 Å R-free 0.213
5YV9 Structure of CaMKK2 in complex with CKI-009 Deposited 2017-11-24	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 158–448（291 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	91O 5-chloro-2-methoxy-4[(1Z)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]aminobenzoic acid × 1 GOL GLYCEROL × 2 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.1M Na cocodylate pH 6.5, 0.2M Na acetate, 20% PEG 8000, 0.03M Glycyl-glycyl-glycine	Resolution 2.53 Å R-free 0.222
5YVA Structure of CaMKK2 in complex with CKI-010 Deposited 2017-11-24	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 158–448（291 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	91X 3-(1H-tetrazol-5-yl)-10lambda~6~-thioxanthene-9,10,10-trione × 1 GOL GLYCEROL × 3 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1M sodium cocodylate pH 6.5, 0.2M sodium acetate, 20% PEG 8000	Resolution 2.57 Å R-free 0.220
5YVB Structure of CaMKK2 in complex with CKI-011 Deposited 2017-11-24	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 158–448（291 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	92C (3Z)-5-chloro-3-[(1-methyl-1H-pyrazol-4-yl)methylidene]-1,3-dihydro-2H-indol-2-one × 1 GOL GLYCEROL × 4 PGE TRIETHYLENE GLYCOL × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1M sodium cocodylate pH 6.5, 0.2M ammonium acetate, 32% PEG 8000	Resolution 2.02 Å R-free 0.215
5YVC Structure of CaMKK2 in complex with CKI-012 Deposited 2017-11-24	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 158–448（291 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	SU6 3-{2,4-dimethyl-5-[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl}propanoic acid × 1 GOL GLYCEROL × 3 PGE TRIETHYLENE GLYCOL × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；0.1M sodium cocodylate pH 6.0, 0.2M sodium acetate, 20% PEG 8000, 0.03M xylitol	Resolution 2.02 Å R-free 0.211
6BKU Crystal Structure of the Human CAMKK2B bound to GSK650394 Deposited 2017-11-09	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 162–449（288 aa）	Not recorded	DXV 2-cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid × 1 FMT FORMIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.2；293 K；20% PEG smear medium, 0.2M sodium formate, 0.1M sodium-potassium phosphate, 10% glycerol	Resolution 2.00 Å R-free 0.237
6BKU Crystal Structure of the Human CAMKK2B bound to GSK650394 Deposited 2017-11-09	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 162–449（288 aa）	Not recorded	DXV 2-cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid × 2 FMT FORMIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.2；293 K；20% PEG smear medium, 0.2M sodium formate, 0.1M sodium-potassium phosphate, 10% glycerol	Resolution 2.00 Å R-free 0.237
6BLE Crystal Structure of the Human CAMKK2B in complex with CP673451 Deposited 2017-11-10	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 161–449（289 aa）	Not recorded	34U 1-{2-[5-(2-methoxyethoxy)-1H-benzimidazol-1-yl]quinolin-8-yl}piperidin-4-amine × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；28% PEG 3350; 0.07 M Ammonium Acetate; 0.1M SBG buffer pH 5.5 cryo - 30% glycerol	Resolution 1.90 Å R-free 0.227
6BQL Crystal Structure of the Human CAMKK2B in complex with TAE-226 Deposited 2017-11-28	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 161–449（289 aa） Fragment：residues 161-449	Not recorded	BI9 2-({5-CHLORO-2-[(2-METHOXY-4-MORPHOLIN-4-YLPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)-N-METHYLBENZAMIDE × 1 EDO 1,2-ETHANEDIOL × 1 CL CHLORIDE ION × 1 ACT ACETATE ION × 2 NH4 AMMONIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；24% PEG 3350; 0.14 M Ammonium Acetate; 0.1M CHC buffer pH 7.5	Resolution 2.00 Å R-free 0.225
6BQL Crystal Structure of the Human CAMKK2B in complex with TAE-226 Deposited 2017-11-28	Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 161–449（289 aa） Fragment：residues 161-449	Not recorded	BI9 2-({5-CHLORO-2-[(2-METHOXY-4-MORPHOLIN-4-YLPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)-N-METHYLBENZAMIDE × 2 EDO 1,2-ETHANEDIOL × 2 CL CHLORIDE ION × 2 ACT ACETATE ION × 4 NH4 AMMONIUM ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；24% PEG 3350; 0.14 M Ammonium Acetate; 0.1M CHC buffer pH 7.5	Resolution 2.00 Å R-free 0.225
6BQP Crystal Structure of the Human CAMKK2B in complex with Crenolanib Deposited 2017-11-28	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 161–449（289 aa） Fragment：residues 161-449	Not recorded	6T2 1-(2-{5-[(3-Methyloxetan-3-yl)methoxy]-1H-benzimidazol-1-yl}quinolin-8-yl)piperidin-4-amine × 1 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；22% PEG 3350; 0.21 M Ammonium Acetate; 0.1M CHC buffer pH 7.0	Resolution 1.95 Å R-free 0.227
6BQQ Crystal Structure of the Human CAMKK2B in complex with BI2526 Deposited 2017-11-28	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 161–449（289 aa） Fragment：residues 161-449	Not recorded	R78 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide × 1 ACT ACETATE ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；22% PEG 3350; 0.21 M Ammonium Sulphate; 0.1M CHC buffer pH 7.5	Resolution 1.80 Å R-free 0.228
6BRC Crystal Structure of the Human CAMKK2B in complex with AP26113-analog (ALK-IN-1) Deposited 2017-11-30	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 161–449（289 aa） Fragment：residues 161-449	Not recorded	E5J 5-chloro-N~2~-{4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl}-N~4~-[2-(dimethylphosphoryl)phenyl]pyrimidine-2,4-diamine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；26% PEG 3350, 0.2 M Ammonium Sulphate, 0.1M sbg buffer pH 6.0	Resolution 2.20 Å R-free 0.265
6BRC Crystal Structure of the Human CAMKK2B in complex with AP26113-analog (ALK-IN-1) Deposited 2017-11-30	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 161–449（289 aa） Fragment：residues 161-449	Not recorded	E5J 5-chloro-N~2~-{4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl}-N~4~-[2-(dimethylphosphoryl)phenyl]pyrimidine-2,4-diamine × 1 NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；26% PEG 3350, 0.2 M Ammonium Sulphate, 0.1M sbg buffer pH 6.0	Resolution 2.20 Å R-free 0.265
6CMJ Human CAMKK2 with GSK650393 Deposited 2018-03-05	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 149–465（317 aa） Fragment：UNP residues 149-465	Non-standard monomer：Yes (specific site not provided by mmCIF)	F6J 2-(2-methylpropyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid × 1 FMT FORMIC ACID × 3 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；4 M sodium formate, 3% PEG8000, 20 mM ammonium sulfate	Resolution 2.40 Å R-free 0.219
6CMJ Human CAMKK2 with GSK650393 Deposited 2018-03-05	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 149–465（317 aa） Fragment：UNP residues 149-465	Non-standard monomer：Yes (specific site not provided by mmCIF)	F6J 2-(2-methylpropyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid × 1 FMT FORMIC ACID × 3 EDO 1,2-ETHANEDIOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；4 M sodium formate, 3% PEG8000, 20 mM ammonium sulfate	Resolution 2.40 Å R-free 0.219
6FEL Structure of 14-3-3 gamma in complex with CaMKK2 14-3-3 binding motif Ser511 Deposited 2018-01-02	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain E 508–515（8 aa） Chain F 508–515（8 aa）	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；pH 5.6；291.15 K；sodium citrate, potassium sodium tartrate, and ammonium sulfate	Resolution 2.84 Å R-free 0.280
6FEL Structure of 14-3-3 gamma in complex with CaMKK2 14-3-3 binding motif Ser511 Deposited 2018-01-02	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain G 508–515（8 aa） Chain H 508–515（8 aa）	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；pH 5.6；291.15 K；sodium citrate, potassium sodium tartrate, and ammonium sulfate	Resolution 2.84 Å R-free 0.280
6Y4K Crystal structure of human 14-3-3 gamma in complex with CaMKK2 14-3-3 binding motif Ser100 and Fusicoccin A Deposited 2020-02-21	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain E 97–104（8 aa） Chain F 97–104（8 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF)	FSC FUSICOCCIN × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；PEG400, HEPES, magnesium chloride, hexafluoropropanol	Resolution 3.00 Å R-free 0.292
6Y6B Crystal structure of human 14-3-3 gamma in complex with CaMKK2 14-3-3 binding motif Ser100 and 16-OMe-Fusicoccin H Deposited 2020-02-26	Different construct Different mutation/modification 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 97–104（8 aa） Chain D 97–104（8 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF)	OD8 (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[[(1~{S},3~{R},6~{S},7~{S},8~{R},9~{R},10~{R},11~{R},14~{S})-14-(me thoxymethyl)-3,10-dimethyl-9-oxidanyl-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}]tetradecanyl]oxy]oxane-3,4,5-triol × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；PEG400, HEPES, magnesium chloride, hexafluoropropanol	Resolution 3.08 Å R-free 0.282
6Y8A 14-3-3 Sigma in complex with phosphorylated camkk2{pS511} peptide Deposited 2020-03-04	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain P 508–515（8 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	MG MAGNESIUM ION × 6 CL CHLORIDE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；28% PEG400, 5% glycerol, 0.2M CaCl, 0.1M HEPES pH 7.5, 2mM BME	Resolution 1.50 Å R-free 0.201

20 other PDB entries and 25 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	KKCC2_HUMAN
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 3–291； UniProt 161–449

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.

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	8tuc
Deposition date deposition_date	2023-08-16
Structure title title	Unphosphorylated CaMKK2 in complex with CC-8977
Keywords keywords	Calcium/Calmodulin Dependent Protein Kinase Kinase 2, CAMKK2, Inhibitor, TRANSFERASE, TRANSFERASE-INHIBITOR complex; 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	20.99 Å
Radius of gyration Rg (electron density) rg_electron	19.59 Å
Forward intensity I(0) i0	17988300.00
Molecular weight molecular_weight	32577.0 kDa
Excluded volume excluded_volume	41031 Å³
Envelope volume envelope_volume	48753 Å³
Hydration-shell volume shell_volume	20685 Å³
Envelope diameter envelope_diameter	67.1 Å
Shell Rg shell_rg	26.14 Å
Envelope Rg envelope_rg	19.93 Å
Shape Rg shape_rg	19.57 Å
Total Rg total_rg	20.59 Å
Total atoms total_atoms	2286
Residues n_residues	278
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	68.4 Å
Rg (real space) rg_real	20.91 Å
Rg uncertainty (real space) rg_real_error	0.43 Å
I(0) (real space) i0_real	1.7990e+07
I(0) uncertainty (real space) i0_real_error	2.3160e+05
Rg (reciprocal space) rg_reciprocal	20.93 Å
I(0) (reciprocal space) i0_reciprocal	17990000.0000
Solution quality estimate total_estimate	0.6611
Solution quality rating solution_quality	REASONABLE a REASONABLE solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	24.8 Å
Skewness Skewness skewness	0.243
Kurtosis Kurtosis kurtosis	-0.422
Angular range angular_range	— – 0.3800 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	3959000.0000
Real-space data points n_real_points	70
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.865; Stabil: 1.000; Sysdev: 0.001; Positv: 1.000; Valcen: 1.000; Smooth: 0.994

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (5)

Entity 1 Entity 1 polymer

Description description	Calcium/calmodulin-dependent protein kinase kinase 2
Molecular weight formula_weight	33127.2 kDa
EC 编号 ec_number	2.7.11.17
Source method src_method	man
Copy count entity_count	1

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A
Atom count atom_count	2614

SMQLNQYTLKDEIGKGSYGVVKLAYNENDNTYYAMKVLSKKKLIRQAGFPRRPPPRGTRPAPGGCIQPRGPIEQVYQEIAILKKLDHPNVVKLVEVLDDPNEDHLYMVFELVNQGPVMEVPTLKPLSEDQARFYFQDLIKGIEYLHYQKIIHRDIKPSNLLVGEDGHIKIADFGVSNEFKGSDALLSNTVGTPAFMAPESLSETRKIFSGKALDVWAMGVTLYCFVFGQCPFMDERIMCLHSKIKSQALEFPDQPDIAEDLKDLITRMLDKNPESRIVVPEIKLHPWVTRH

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	Escherichia coli

Entity 2 Entity 2 non-polymer

Description description	(4M)-2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid
Molecular weight formula_weight	362.4 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 3 Entity 3 non-polymer

Description description	SULFATE ION
Molecular weight formula_weight	96.1 kDa
Source method src_method	syn
Copy count entity_count	4

Entity 4 Entity 4 non-polymer

Description description	1,2-ETHANEDIOL
Molecular weight formula_weight	62.1 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 5 Entity 5 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	318

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8. Citations (1)

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Unit-cell length a length_a	73.108 Å
Unit-cell length b length_b	73.108 Å
Unit-cell length c length_c	120.102 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	8

Space group space_group	P 43 21 2
Space-group number int_tables_number	96
Crystal system crystal_system	—

Resolution resolution	1.500 Å
Low-resolution limit resolution_low	62.450 Å
R factor r_factor	0.1689
R_work r_work	0.1669
R_free r_free	0.2068

fit	/app/data/saxs_computation/tu/8tuc/8tuc.fit
pddf	/app/data/pr_computation/tu/8tuc/8tuc.pr.out
profile	/app/data/saxs_computation/tu/8tuc/8tuc.dat

Unphosphorylated CaMKK2 in complex with CC-8977

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

Calcium/calmodulin-dependent protein kinase kinase 2

State in the Current Structure

Other States of the Same Protein in the Database

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

2. Structure Basics 2. Structure Basics

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

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

5. Crystallography and Experiment 5. Crystallography & Experiment

Unit cell Unit Cell

Symmetry Symmetry

Refinement Refinement

Diffraction experiment Diffraction