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9q46

;Ternary complex of PYCR1 with the allosteric inhibitor 2-[(2,6-dichlorophenyl)amino]pyridine-3-sulfonic acid in two remote sites and the active site, and (S)-(-)-2-Hydroxy-3,3-dimethylbutyric acid in the active site ;

Method: X-RAY DIFFRACTION Dmax: 118.1 Å Quality: GOOD

SAXS Profile

SAXS profile for 9q46

P(r) Distribution

P(r) distribution for 9q46
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1. Structure Basics

entry_id9q46
deposition_date2025-08-19
title;Ternary complex of PYCR1 with the allosteric inhibitor 2-[(2,6-dichlorophenyl)amino]pyridine-3-sulfonic acid in two remote sites and the active site, and (S)-(-)-2-Hydroxy-3,3-dimethylbutyric acid in the active site ;
keywordsAMINO-ACID BIOSYNTHESIS, OXIDOREDUCTASE, PROLINE BIOSYNTHESIS, INHIBITOR, OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex; OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR
methodX-RAY DIFFRACTION
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Download Data

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2. SAXS Parameters (CRYSOL)

rg_guinier36.43 Å
rg_electron35.96 Å
i0613087000.00
molecular_weight131810.0 kDa
excluded_volume126090 ų
envelope_volume227650 ų
shell_volume52498 ų
envelope_diameter118.3 Å
shell_rg42.57 Å
envelope_rg35.79 Å
shape_rg35.97 Å
total_rg36.25 Å
total_atoms9911
n_residues1385
n_harmonics20
q_range— – 0.5000 Å−1
n_points101
shell_typedirectional
solvent_density0.3340 e/ų
contrast_shell0.0300 e/ų
crysol_version4.1.3
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3. P(r) Analysis (GNOM)

dmax118.1 Å
rg_real36.32 Å
rg_real_error0.77 Å
i0_real6.1310e+08
i0_real_error8.8980e+06
rg_reciprocal36.39 Å
i0_reciprocal613100000.0000
total_estimate0.8927
solution_quality GOOD a GOOD solution
n_peaks1
r_peak_primary49.4 Å
skewness0.218
kurtosis-0.439
angular_range— – 0.2150 Å−1
current_alpha0.0000
highest_alpha135600000.0000
n_real_points44
gnom_version4.1.3
quality_criteria AN1: 0.000; Oscil: 0.895; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.916
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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

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6. Citations (1)

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7. Files & Curves (10)