SAXSdb — 3zh8

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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 monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain A； UniProt 248–596	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
2	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain B； UniProt 248–596	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
3	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain C； UniProt 248–596	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

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 3ZH8	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 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 oligomeric state 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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
5LI1 Structure of a Par3-inhibitory peptide bound to PKCiota core kinase domain Deposited 2016-07-13	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 248–596（349 aa） Fragment：UNP residues 246-589	Non-standard monomer：Yes (specific site not provided by mmCIF)	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
5LI9 Structure of a nucleotide-bound form of PKCiota core kinase domain Deposited 2016-07-14	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 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 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 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 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 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 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 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 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 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 23 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 1–349； UniProt 248–596 Author chain B； PDBConstruct 1–349； UniProt 248–596 Author chain C； PDBConstruct 1–349； UniProt 248–596

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	3zh8
Deposition date deposition_date	2012-12-20
Structure title title	A novel small molecule aPKC inhibitor
Keywords keywords	TRANSFERASE, AGC KINASES, CELL POLARITY, CELL MIGRATION; 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	35.85 Å
Radius of gyration Rg (electron density) rg_electron	35.05 Å
Forward intensity I(0) i0	184151000.00
Molecular weight molecular_weight	109370.0 kDa
Excluded volume excluded_volume	136260 Å³
Envelope volume envelope_volume	180610 Å³
Hydration-shell volume shell_volume	42337 Å³
Envelope diameter envelope_diameter	114.6 Å
Shell Rg shell_rg	42.24 Å
Envelope Rg envelope_rg	34.49 Å
Shape Rg shape_rg	35.03 Å
Total Rg total_rg	35.62 Å
Total atoms total_atoms	7773
Residues n_residues	947
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	109.9 Å
Rg (real space) rg_real	35.73 Å
Rg uncertainty (real space) rg_real_error	0.67 Å
I(0) (real space) i0_real	1.8420e+08
I(0) uncertainty (real space) i0_real_error	2.8480e+06
Rg (reciprocal space) rg_reciprocal	35.81 Å
I(0) (reciprocal space) i0_reciprocal	184200000.0000
Solution quality estimate total_estimate	0.8994
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	1
Primary peak position r_peak_primary	50.0 Å
Skewness Skewness skewness	0.105
Kurtosis Kurtosis kurtosis	-0.687
Angular range angular_range	— – 0.2200 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	32190000.0000
Real-space data points n_real_points	45
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.968; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.784

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (6)

Entity 1 Entity 1 polymer

Description description	PROTEIN KINASE C IOTA TYPE
Molecular weight formula_weight	40317.3 kDa
EC 编号 ec_number	2.7.11.13
Mutation mutation	YES
Source method src_method	man
Copy count entity_count	3

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B,C
Atom count atom_count	7849

SLGLQDFDLLRVIGRGSYAKVLLVRLKKTDRIYAMKVVKKELVNDDEDIDWVQTEKHVFEQASNHPFLVGLHSCFQTESRLFFVIEYVNGGDLMFHMQRQRKLPEEHARFYSAEISLALNYLHERGIIYRDLKLDNVLLDSEGHIKLTDYGMCKEGLRPGDTTSTFCGTPNYIAPEILRGEDYGFSVDWWALGVLMFEMMAGRSPFDIVGSSDNPDQNTEDYLFQVILEKQIRIPRSLSVKAASVLKSFLNKDPKERLGCHPQTGFADIQGHPFFRNVDWDMMEQKQVVPPFKPNISGEFGLDNFDSQFTNEPVQLTPDDDDIVRKIDQSEFEGFEYINPLLMSAEESV

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	IODIDE ION
Molecular weight formula_weight	126.9 kDa
Source method src_method	syn
Copy count entity_count	12

Entity 3 Entity 3 non-polymer

Description description	CHLORIDE ION
Molecular weight formula_weight	35.5 kDa
Source method src_method	syn
Copy count entity_count	3

Entity 4 Entity 4 non-polymer

Description description	(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
Molecular weight formula_weight	415.6 kDa
Source method src_method	syn
Copy count entity_count	3

Entity 5 Entity 5 non-polymer

Description description	1,2-ETHANEDIOL
Molecular weight formula_weight	62.1 kDa
Source method src_method	syn
Copy count entity_count	10

Entity 6 Entity 6 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	73

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7. Fold Classification (SCOP + CATH) 9 domains

SCOP 2.08 (3 domains)

Domain ID domain_id	d3zh8a_
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	d3zh8b_
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	d3zh8c_
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

CATH v4.4 (6 domains)

Domain ID domain_id	3zh8A01
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	3zh8A02
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	3zh8B01
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	3zh8B02
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	3zh8C01
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	3zh8C02
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	113.580 Å
Unit-cell length b length_b	113.580 Å
Unit-cell length c length_c	82.410 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	9

Space group space_group	P 31
Space-group number int_tables_number	144
Crystal system crystal_system	—

Resolution resolution	2.739 Å
Low-resolution limit resolution_low	42.233 Å
R factor r_factor	0.2126
R_work r_work	0.2103
R_free r_free	0.2568

fit	/app/data/saxs_computation/zh/3zh8/3zh8.fit
pddf	/app/data/pr_computation/zh/3zh8/3zh8.pr.out
profile	/app/data/saxs_computation/zh/3zh8/3zh8.dat

A novel small molecule aPKC inhibitor