SAXSdb — 5li1

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

Protein kinase C iota type

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 heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain A； UniProt 248–596	Fragment：UNP residues 246-589 Non-standard monomer：Yes (specific site not provided by mmCIF)	Par-3 partitioning defective 3 homolog (C. elegans) × 1 （Q28E03） ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 GOL GLYCEROL × 1 K POTASSIUM ION × 1 MG MAGNESIUM ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；293 K；32% Peg 2000 MME, 0.08 M KSCN	Resolution 2.00 Å R-free 0.217

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 5LI1	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1VD2 Solution Structure of the PB1 domain of PKCiota Deposited 2004-03-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 16–99（84 aa） Fragment：PB1 domain	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 7；298 K；Ionic strength (raw mmCIF value) 50mM phosphate buffer; 150mM sodium chloride；Pressure ambient NMR sample composition 1mM PKCiota PB1 U-15N, U-13C; 50mM phosphate buffer; 150mM sodium chloride; 5mM ditiothreitol; 0.05%(w/v) sodium azide; 90% H2O, 10% D2O \| 90% H2O/10% D2O NMR sample composition 1mM PKCiota PB1 U-15N, U-13C; 50mM phosphate buffer; 150mM sodium chloride; 5mM ditiothreitol; 0.05%(w/v) sodium azide; 100% D2O \| 100% D2O	Resolution not provided
1WMH Crystal structure of a PB1 domain complex of Protein kinase c iota and Par6 alpha Deposited 2004-07-09	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 16–99（84 aa） Fragment：PB1 domain	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；sodium formate, Tris, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 1.50 Å R-free 0.224
1ZRZ Crystal Structure of the Catalytic Domain of Atypical Protein Kinase C-iota Deposited 2005-05-23	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 224–587（364 aa） Fragment：catalytic domain, residues 224-587	Non-standard monomer：Yes (specific site not provided by mmCIF)	BI1 3-{1-[3-(DIMETHYLAMINO)PROPYL]-1H-INDOL-3-YL}-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；PEG 400, sodium acetate, MES, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 3.00 Å R-free 0.333
3A8W Crystal Structure of PKCiota kinase domain Deposited 2009-10-11	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 249–588（340 aa） Fragment：UNP residues 249-588	Non-standard monomer：Yes (specific site not provided by mmCIF)	ATP ADENOSINE-5'-TRIPHOSPHATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 5.5；293 K；PEG3350, ammonium sulfate, pH 5.5, VAPOR DIFFUSION, temperature 293K	Resolution 2.10 Å R-free 0.301
3A8W Crystal Structure of PKCiota kinase domain Deposited 2009-10-11	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 249–588（340 aa） Fragment：UNP residues 249-588	Non-standard monomer：Yes (specific site not provided by mmCIF)	ATP ADENOSINE-5'-TRIPHOSPHATE × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 5.5；293 K；PEG3350, ammonium sulfate, pH 5.5, VAPOR DIFFUSION, temperature 293K	Resolution 2.10 Å R-free 0.301
3A8W Crystal Structure of PKCiota kinase domain Deposited 2009-10-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 249–588（340 aa） Fragment：UNP residues 249-588 Chain B 249–588（340 aa） Fragment：UNP residues 249-588	Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF)	ATP ADENOSINE-5'-TRIPHOSPHATE × 2 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 5.5；293 K；PEG3350, ammonium sulfate, pH 5.5, VAPOR DIFFUSION, temperature 293K	Resolution 2.10 Å R-free 0.301
3A8X Crystal Structure of PKCiota kinase domain Deposited 2009-10-11	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 249–588（340 aa） Fragment：UNP residues 249-588	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；293 K；HEPES, ammonium sulfate, PEG400, pH 7.5, VAPOR DIFFUSION, temperature 293K	Resolution 2.00 Å R-free 0.271
3A8X Crystal Structure of PKCiota kinase domain Deposited 2009-10-11	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 249–588（340 aa） Fragment：UNP residues 249-588	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；293 K；HEPES, ammonium sulfate, PEG400, pH 7.5, VAPOR DIFFUSION, temperature 293K	Resolution 2.00 Å R-free 0.271
3A8X Crystal Structure of PKCiota kinase domain Deposited 2009-10-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 249–588（340 aa） Fragment：UNP residues 249-588 Chain B 249–588（340 aa） Fragment：UNP residues 249-588	Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；293 K；HEPES, ammonium sulfate, PEG400, pH 7.5, VAPOR DIFFUSION, temperature 293K	Resolution 2.00 Å R-free 0.271
3ZH8 A novel small molecule aPKC inhibitor Deposited 2012-12-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 248–596（349 aa） Fragment：KINASE DOMAIN, RESIDUES 248-596	Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF)	IOD IODIDE ION × 4 CL CHLORIDE ION × 1 C58 (2S)-3-phenyl-N~1~-[2-(pyridin-4-yl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl]propane-1,2-diamine × 1 EDO 1,2-ETHANEDIOL × 3	X-RAY DIFFRACTION X-ray crystallization conditions 0.2M AMMONIUM IODIDE AND 20%(W/V) PEG3350.	Resolution 2.74 Å R-free 0.257
3ZH8 A novel small molecule aPKC inhibitor Deposited 2012-12-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 248–596（349 aa） Fragment：KINASE DOMAIN, RESIDUES 248-596	Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF)	IOD IODIDE ION × 4 CL CHLORIDE ION × 1 C58 (2S)-3-phenyl-N~1~-[2-(pyridin-4-yl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl]propane-1,2-diamine × 1 EDO 1,2-ETHANEDIOL × 4	X-RAY DIFFRACTION X-ray crystallization conditions 0.2M AMMONIUM IODIDE AND 20%(W/V) PEG3350.	Resolution 2.74 Å R-free 0.257
3ZH8 A novel small molecule aPKC inhibitor Deposited 2012-12-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 248–596（349 aa） Fragment：KINASE DOMAIN, RESIDUES 248-596	Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF)	IOD IODIDE ION × 4 CL CHLORIDE ION × 1 C58 (2S)-3-phenyl-N~1~-[2-(pyridin-4-yl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl]propane-1,2-diamine × 1 EDO 1,2-ETHANEDIOL × 3	X-RAY DIFFRACTION X-ray crystallization conditions 0.2M AMMONIUM IODIDE AND 20%(W/V) PEG3350.	Resolution 2.74 Å R-free 0.257
5LI9 Structure of a nucleotide-bound form of PKCiota core kinase domain Deposited 2016-07-14	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 248–596（349 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	ACP PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER × 1 FMT FORMIC ACID × 7 IMD IMIDAZOLE × 1 MRD (4R)-2-METHYLPENTANE-2,4-DIOL × 1 PEG DI(HYDROXYETHYL)ETHER × 3 ACT ACETATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.3；293 K；25% Morpheus precipitant mix 4, 10% Morpheus Carboxylic acids, Morpheus Buffer system 1	Resolution 1.79 Å R-free 0.231
5LIH Structure of a peptide-substrate bound to PKCiota core kinase domain Deposited 2016-07-14	Different construct Different ligand/ion Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 248–596（349 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	ADP ADENOSINE-5'-DIPHOSPHATE × 1 AF3 ALUMINUM FLUORIDE × 2 MN MANGANESE (II) ION × 3 SCN THIOCYANATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；32% Peg 2000 MME, 0.08 M KSCN	Resolution 3.25 Å R-free 0.284
5LIH Structure of a peptide-substrate bound to PKCiota core kinase domain Deposited 2016-07-14	Different construct Different ligand/ion Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 248–596（349 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	ADP ADENOSINE-5'-DIPHOSPHATE × 1 AF3 ALUMINUM FLUORIDE × 2 MN MANGANESE (II) ION × 2 SCN THIOCYANATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；32% Peg 2000 MME, 0.08 M KSCN	Resolution 3.25 Å R-free 0.284
6ILZ Crystal structure of PKCiota in complex with inhibitor Deposited 2018-10-21	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 249–588（340 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	AFU 2-amino-5-[3-(piperazin-1-yl)phenyl]-N-(pyridin-4-yl)pyridine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M BIS-TRIS 6.5, 28 % w/v Polyethylene glycol monomethyl ether 2000	Resolution 3.26 Å R-free 0.348
6ILZ Crystal structure of PKCiota in complex with inhibitor Deposited 2018-10-21	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 249–588（340 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	AFU 2-amino-5-[3-(piperazin-1-yl)phenyl]-N-(pyridin-4-yl)pyridine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M BIS-TRIS 6.5, 28 % w/v Polyethylene glycol monomethyl ether 2000	Resolution 3.26 Å R-free 0.348
6ILZ Crystal structure of PKCiota in complex with inhibitor Deposited 2018-10-21	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain E 249–588（340 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	AFU 2-amino-5-[3-(piperazin-1-yl)phenyl]-N-(pyridin-4-yl)pyridine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M BIS-TRIS 6.5, 28 % w/v Polyethylene glycol monomethyl ether 2000	Resolution 3.26 Å R-free 0.348
6ILZ Crystal structure of PKCiota in complex with inhibitor Deposited 2018-10-21	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain G 249–588（340 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	AFU 2-amino-5-[3-(piperazin-1-yl)phenyl]-N-(pyridin-4-yl)pyridine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M BIS-TRIS 6.5, 28 % w/v Polyethylene glycol monomethyl ether 2000	Resolution 3.26 Å R-free 0.348
8R3X Crystal structure of aPKC Iota kinase domain with LLGL2 peptide Deposited 2023-11-10	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 241–596（356 aa）	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, SITTING DROP；pH 6.5；300 K；Morpheus Condition: 25% (v/v) MPD, 25% (v/v) PEG 1000, 25% (v/v) PEG 3350, 0.3 M NaNO3, 0.3 M Na2HPO4, 0.3 M (NH4)2SO4, 0.1 M MES/imidazole pH 6.5	Resolution 2.59 Å R-free 0.269
8R3X Crystal structure of aPKC Iota kinase domain with LLGL2 peptide Deposited 2023-11-10	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 241–596（356 aa）	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, SITTING DROP；pH 6.5；300 K；Morpheus Condition: 25% (v/v) MPD, 25% (v/v) PEG 1000, 25% (v/v) PEG 3350, 0.3 M NaNO3, 0.3 M Na2HPO4, 0.3 M (NH4)2SO4, 0.1 M MES/imidazole pH 6.5	Resolution 2.59 Å R-free 0.269
8R3Y Cryo EM structure of a stable LGL/aPKC Iota/Par-6 complex Deposited 2023-11-10	Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain I 248–585（338 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1	ELECTRON MICROSCOPY cryo-EM buffer pH 7.5 cryo-EM vitrification conditions Cryogen ETHANE；4 ul of aPKCiota-Par6-Llgl1 complex at a concentration of 0.4 mg/ml was applied to R1.2/1.3 Quantifoil 300 mesh copper grids which had been glow-discharged for 45 s at 45 mA . Grids were blotted for 2.5 s at 100% humidity using an FEI Vitrobot MK IV.	Resolution 3.68 Å
9EJK Lgl2 bound to the aPKCiota-Par6b complex in nucleotide-free form. Head sub-complex region subtracted Deposited 2024-11-28	Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain B 1–596（596 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	No recorded non-water small molecule	ELECTRON MICROSCOPY cryo-EM buffer pH 8 cryo-EM vitrification conditions Cryogen ETHANE	Resolution 3.08 Å
9EJL Lgl2 bound to the aPKCiota-Par6B complex in nucleotide-free form. Conformation with visible head sub-complex. Deposited 2024-11-28	Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain B 1–596（596 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	No recorded non-water small molecule	ELECTRON MICROSCOPY cryo-EM buffer pH 8 cryo-EM vitrification conditions Cryogen ETHANE	Resolution 3.48 Å
9EJM Lgl2 bound to the aPKCiota-Par6B complex in its ADP-bound form Deposited 2024-11-28	Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain B 1–596（596 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	ADP ADENOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1	ELECTRON MICROSCOPY cryo-EM buffer pH 8 cryo-EM vitrification conditions Cryogen ETHANE	Resolution 3.33 Å

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

View Construct and Data Evidence

UniProt name	KPCI_HUMAN
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 6–354； UniProt 248–596

Par-3 partitioning defective 3 homolog (C. elegans)

Xenopus tropicalis

UniProt Q28E03

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 heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain B； UniProt 271–290	Fragment：UNP residues 816-835	Protein kinase C iota type × 1 （P41743） ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 GOL GLYCEROL × 1 K POTASSIUM ION × 1 MG MAGNESIUM ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；293 K；32% Peg 2000 MME, 0.08 M KSCN	Resolution 2.00 Å R-free 0.217

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.

No other PDB entry for the same UniProt protein was found.

View Construct and Data Evidence

UniProt name	Q28E03_XENTR
Isoform	—
PDB entities	2
Chains and sequence ranges	Author chain B； PDBConstruct 1–20； UniProt 271–290

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	5li1
Deposition date deposition_date	2016-07-13
Structure title title	Structure of a Par3-inhibitory peptide bound to PKCiota core kinase domain
Keywords keywords	aPKC, Polarity, Complex, transferase; TRANSFERASE
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	21.08 Å
Radius of gyration Rg (electron density) rg_electron	19.94 Å
Forward intensity I(0) i0	28649600.00
Molecular weight molecular_weight	40907.0 kDa
Excluded volume excluded_volume	51001 Å³
Envelope volume envelope_volume	58649 Å³
Hydration-shell volume shell_volume	23841 Å³
Envelope diameter envelope_diameter	71.6 Å
Shell Rg shell_rg	27.35 Å
Envelope Rg envelope_rg	20.33 Å
Shape Rg shape_rg	19.94 Å
Total Rg total_rg	20.85 Å
Total atoms total_atoms	2876
Residues n_residues	351
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	71.0 Å
Rg (real space) rg_real	20.97 Å
Rg uncertainty (real space) rg_real_error	0.41 Å
I(0) (real space) i0_real	2.8650e+07
I(0) uncertainty (real space) i0_real_error	3.4910e+05
Rg (reciprocal space) rg_reciprocal	20.99 Å
I(0) (reciprocal space) i0_reciprocal	28650000.0000
Solution quality estimate total_estimate	0.8679
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	26.1 Å
Skewness Skewness skewness	0.238
Kurtosis Kurtosis kurtosis	-0.286
Angular range angular_range	— – 0.3750 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	10180000.0000
Real-space data points n_real_points	69
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.764; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.986

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (7)

Entity 1 Entity 1 polymer

Description description	Protein kinase C iota type
Molecular weight formula_weight	40914.9 kDa
EC 编号 ec_number	2.7.11.13
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	3109

GPLSFSLGLQDFDLLRVIGRGSYAKVLLVRLKKTDRIYAMKVVKKELVNDDEDIDWVQTEKHVFEQASNHPFLVGLHSCFQTESRLFFVIEYVNGGDLMFHMQRQRKLPEEHARFYSAEISLALNYLHERGIIYRDLKLDNVLLDSEGHIKLTDYGMCKEGLRPGDTTSTFCGTPNYIAPEILRGEDYGFSVDWWALGVLMFEMMAGRSPFDIVGSSDNPDQNTEDYLFQVILEKQIRIPRSLSVKAASVLKSFLNKDPKERLGCHPQTGFADIQGHPFFRNVDWDMMEQKQVVPPFKPNISGEFGLDNFDSQFTNEPVQLTPDDDDIVRKIDQSEFEGFEYINPLLMSAEECV

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 polymer

Description description	Par-3 partitioning defective 3 homolog (C. elegans)
Molecular weight formula_weight	2389.7 kDa
Source method src_method	man
Copy count entity_count	1

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	B

LAFQREGFGRQSMSEKRTKQ

来源 Source

来源生物 organism	Xenopus tropicalis
通用名 common_name	Western clawed frog
NCBI Class编号 ncbi_taxonomy_id	8364
宿主生物 host_organism	synthetic construct

Entity 3 Entity 3 non-polymer

Description description	PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
Molecular weight formula_weight	506.2 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 4 Entity 4 non-polymer

Description description	GLYCEROL
Molecular weight formula_weight	92.1 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 5 Entity 5 non-polymer

Description description	POTASSIUM ION
Molecular weight formula_weight	39.1 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 6 Entity 6 non-polymer

Description description	MAGNESIUM ION
Molecular weight formula_weight	24.3 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 7 Entity 7 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	197

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7. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

Domain ID domain_id	d5li1a1
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.144 — Protein kinase-like (PK-like)
Superfamily Superfamily superfamily	d.144.1 — Protein kinase-like (PK-like)
Family Family family	d.144.1.0 — automated matches

Domain ID domain_id	d5li1a2
Class class	l — Artifacts
Fold Fold fold	l.1 — Tags
Superfamily Superfamily superfamily	l.1.1 — Tags
Family Family family	l.1.1.1 — Tags

CATH v4.4 (2 domains)

Domain ID domain_id	5li1A01
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	5li1A02
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	82.030 Å
Unit-cell length b length_b	82.030 Å
Unit-cell length c length_c	90.790 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	120.00 °
Molecules per unit cell Z z_pdb	6

Space group space_group	P 31 2 1
Space-group number int_tables_number	152
Crystal system crystal_system	—

Resolution resolution	2.000 Å
Low-resolution limit resolution_low	41.010 Å
R factor r_factor	0.1537
R_work r_work	0.1504
R_free r_free	0.2168

fit	/app/data/saxs_computation/li/5li1/5li1.fit
pddf	/app/data/pr_computation/li/5li1/5li1.pr.out
profile	/app/data/saxs_computation/li/5li1/5li1.dat

Structure of a Par3-inhibitory peptide bound to PKCiota core kinase domain

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

Protein kinase C iota type

State in the Current Structure

Other States of the Same Protein in the Database

Par-3 partitioning defective 3 homolog (C. elegans)

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

6. Entities and Polymers Entities & Polymers (7)

Entity 1 Entity 1 polymer

Polymer Polymer

来源 Source

Entity 2 Entity 2 polymer

Polymer Polymer

来源 Source

Entity 3 Entity 3 non-polymer

Entity 4 Entity 4 non-polymer

Entity 5 Entity 5 non-polymer

Entity 6 Entity 6 non-polymer

Entity 7 Entity 7 water

7. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

CATH v4.4 (2 domains)

8. Citations (1)

9. Files and Curves (10)

Files (7)

Curves (3)