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1bx6

;CRYSTAL STRUCTURE OF THE POTENT NATURAL PRODUCT INHIBITOR BALANOL IN COMPLEX WITH THE CATALYTIC SUBUNIT OF CAMP-DEPENDENT PROTEIN KINASE ;

Method: X-RAY DIFFRACTION D_max: 67.8 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1bx6
deposition_date	1998-10-13
title	;CRYSTAL STRUCTURE OF THE POTENT NATURAL PRODUCT INHIBITOR BALANOL IN COMPLEX WITH THE CATALYTIC SUBUNIT OF CAMP-DEPENDENT PROTEIN KINASE ;
keywords	;SERINE/THREONINE-PROTEIN KINASE, BALANOL, CONFORMATIONAL CHANGES, INHIBITION, PROTEIN KINASE PKA, SERINE-THREONINE-PROTEIN KINASE complex ;; SERINE/THREONINE-PROTEIN KINASE
method	X-RAY DIFFRACTION

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Download Data

SAXS curve (.dat) P(r) distribution (.pr.out) Structure (CIF)

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2. SAXS Parameters (CRYSOL)

rg_guinier	21.70 Å
rg_electron	20.36 Å
i0	25579700.00
molecular_weight	40171.0 kDa
excluded_volume	50888 Å³
envelope_volume	58863 Å³
shell_volume	23599 Å³
envelope_diameter	70.5 Å
shell_rg	27.39 Å
envelope_rg	20.66 Å
shape_rg	20.31 Å
total_rg	21.46 Å
total_atoms	2841
n_residues	337
n_harmonics	20
q_range	— – 0.5000 Å⁻¹
n_points	101
shell_type	directional
solvent_density	0.3340 e/Å³
contrast_shell	0.0300 e/Å³
crysol_version	4.1.3

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3. P(r) Analysis (GNOM)

dmax	67.8 Å
rg_real	21.57 Å
rg_real_error	0.37 Å
i0_real	2.5580e+07
i0_real_error	3.0160e+05
rg_reciprocal	21.59 Å
i0_reciprocal	25580000.0000
total_estimate	0.7518
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	27.3 Å
skewness	0.184
kurtosis	-0.422
angular_range	— – 0.3650 Å⁻¹
current_alpha	0.0000
highest_alpha	6433000.0000
n_real_points	68
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.911; Stabil: 1.000; Sysdev: 0.348; Positv: 1.000; Valcen: 0.997; Smooth: 0.996

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	CAMP-DEPENDENT PROTEIN KINASE
formula_weight	40737.3 kDa
ec_number	2.7.1.37
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	3146

GNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF

Source

organism	Mus musculus
common_name	house mouse
ncbi_taxonomy_id	10090
host_organism	Escherichia coli

Entity 2 non-polymer

description	BALANOL
formula_weight	550.5 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	305

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6. Citations (7)

;Crystal structure of the potent natural product inhibitor balanol in complex with the catalytic subunit of cAMP-dependent protein kinase. ;

Biochemistry (1999)

PMID: 10029530 · DOI: 10.1021/bi9820659 PRIMARY

A Binary Complex of the Catalytic Subunit of Camp-Dependent Protein Kinase and Adenosine Further Defines Conformational Flexibility

Structure (1997)

;Crystal Structure of a Polyhistidine-Tagged Recombinant Catalytic Subunit of Camp-Dependent Protein Kinase Complexed with the Peptide Inhibitor Pki(5-24) and Adenosine ;

Biochemistry (1997)

Crystal Structure of the Catalytic Subunit of Camp-Dependent Protein Kinase Complexed with Mgatp and Peptide Inhibitor

Biochemistry (1993)

;Expression of the Catalytic Subunit of Camp-Dependent Protein Kinase in Escherichia Coli: Multiple Isozymes Reflect Different Phosphorylation States ;

Protein Eng. (1993)

Crystal Structure of the Catalytic Subunit of Cyclic Adenosine Monophosphate-Dependent Protein Kinase

Science (1991)

Structure of a Peptide Inhibitor Bound to the Catalytic Subunit of Cyclic Adenosine Monophosphate-Dependent Protein Kinase

Science (1991)

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length_a	57.190 Å
length_b	73.180 Å
length_c	99.770 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	2.100 Å
resolution_low	20.000 Å
r_factor	0.2100
r_work	0.2020
r_free	0.3400

fit	/app/data/saxs_computation/bx/1bx6/1bx6.fit
pddf	/app/data/pr_computation/bx/1bx6/1bx6.pr.out
profile	/app/data/saxs_computation/bx/1bx6/1bx6.dat

;CRYSTAL STRUCTURE OF THE POTENT NATURAL PRODUCT INHIBITOR BALANOL IN COMPLEX WITH THE CATALYTIC SUBUNIT OF CAMP-DEPENDENT PROTEIN KINASE ;

SAXS Profile

P(r) Distribution

1. Structure Basics

Download Data

2. SAXS Parameters (CRYSOL)

3. P(r) Analysis (GNOM)

4. Crystallography & Experiment

Unit Cell

Symmetry

Refinement

Diffraction