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6brc

Crystal Structure of the Human CAMKK2B in complex with AP26113-analog (ALK-IN-1)

Method: X-RAY DIFFRACTION Dmax: 82.3 Å Quality: REASONABLE
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1. Protein Identity and Related Structures Protein Identity & Related Structures

Calcium/calmodulin-dependent protein kinase kinase 2

Homo sapiens

UniProt Q96RR4

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 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
2 Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain B； UniProt 161–449 Fragment：residues 161-449 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

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 6BRC 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
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
8TUC Unphosphorylated CaMKK2 in complex with CC-8977 Deposited 2023-08-16 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 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

20 other PDB entries and 24 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 Author chain B； 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.

SAXS scattering curve SAXS Profile

SAXS profile for 6brc

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 6brc
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2. Structure Basics 2. Structure Basics

Entry ID entry_id6brc
Deposition date deposition_date2017-11-30
Structure title titleCrystal Structure of the Human CAMKK2B in complex with AP26113-analog (ALK-IN-1)
Keywords keywords;transferase, protein kinase domain, Structural Genomics, Structural Genomics Consortium, SGC, Transferase Inhibitor Complex, TRANSFERASE-TRANSFERASE INHBITOR complex ;; TRANSFERASE/TRANSFERASE INHBITOR
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_guinier25.89 Å
Radius of gyration Rg (electron density) rg_electron24.83 Å
Forward intensity I(0) i050876100.00
Molecular weight molecular_weight57329.0 kDa
Excluded volume excluded_volume72477 ų
Envelope volume envelope_volume88593 ų
Hydration-shell volume shell_volume29588 ų
Envelope diameter envelope_diameter82.5 Å
Shell Rg shell_rg32.14 Å
Envelope Rg envelope_rg24.58 Å
Shape Rg shape_rg24.89 Å
Total Rg total_rg25.48 Å
Total atoms total_atoms4040
Residues n_residues525
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 dmax82.3 Å
Rg (real space) rg_real25.79 Å
Rg uncertainty (real space) rg_real_error0.42 Å
I(0) (real space) i0_real5.0880e+07
I(0) uncertainty (real space) i0_real_error6.5700e+05
Rg (reciprocal space) rg_reciprocal25.83 Å
I(0) (reciprocal space) i0_reciprocal50880000.0000
Solution quality estimate total_estimate0.7239
Solution quality rating solution_quality REASONABLE a REASONABLE solution
P(r) peaks n_peaks1
Primary peak position r_peak_primary31.0 Å
Skewness Skewness skewness0.193
Kurtosis Kurtosis kurtosis-0.515
Angular range angular_range— – 0.3050 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha16400000.0000
Real-space data points n_real_points62
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.923; Stabil: 1.000; Sysdev: 0.221; Positv: 1.000; Valcen: 1.000; Smooth: 0.974
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (4)

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7. Fold Classification (SCOP + CATH) 3 domains

SCOP 2.08 (3 domains)

Domain ID domain_idd6brca1
Class classd — Alpha and beta proteins (a+b)
Fold Fold foldd.144 — Protein kinase-like (PK-like)
Superfamily Superfamily superfamilyd.144.1 — Protein kinase-like (PK-like)
Family Family familyd.144.1.0 — automated matches
Domain ID domain_idd6brca2
Class classl — Artifacts
Fold Fold foldl.1 — Tags
Superfamily Superfamily superfamilyl.1.1 — Tags
Family Family familyl.1.1.1 — Tags
Domain ID domain_idd6brcb_
Class classd — Alpha and beta proteins (a+b)
Fold Fold foldd.144 — Protein kinase-like (PK-like)
Superfamily Superfamily superfamilyd.144.1 — Protein kinase-like (PK-like)
Family Family familyd.144.1.0 — automated matches
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8. Citations (1)

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9. Files and Curves (10)