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1e26

;Design, Synthesis and X-ray Crystal Structure of a Potent Dual Inhibitor of Thymidylate Synthase and Dihydrofolate Reductase as an Antitumor Agent. ;

Method: X-RAY DIFFRACTION D_max: 58.3 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1e26
deposition_date	2000-05-17
title	;Design, Synthesis and X-ray Crystal Structure of a Potent Dual Inhibitor of Thymidylate Synthase and Dihydrofolate Reductase as an Antitumor Agent. ;
keywords	OXIDOREDUCTASE, DIHYDROFOLATE REDUCTASE, THYMIDYLATE SYNTHASE; OXIDOREDUCTASE
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	18.06 Å
rg_electron	16.68 Å
i0	11089900.00
molecular_weight	24926.0 kDa
excluded_volume	31275 Å³
envelope_volume	35588 Å³
shell_volume	17509 Å³
envelope_diameter	57.9 Å
shell_rg	23.20 Å
envelope_rg	17.11 Å
shape_rg	16.68 Å
total_rg	17.76 Å
total_atoms	1757
n_residues	205
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	58.3 Å
rg_real	17.91 Å
rg_real_error	0.27 Å
i0_real	1.1090e+07
i0_real_error	1.2200e+05
rg_reciprocal	17.93 Å
i0_reciprocal	11090000.0000
total_estimate	0.6363
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	24.4 Å
skewness	0.100
kurtosis	-0.387
angular_range	— – 0.4400 Å⁻¹
current_alpha	0.0000
highest_alpha	2440000.0000
n_real_points	75
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.819; Stabil: 1.000; Sysdev: 0.275; Positv: 1.000; Valcen: 0.986; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	DIHYDROFOLATE REDUCTASE
formula_weight	23918.5 kDa
ec_number	1.5.1.3
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	1858

MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL

Source

organism	PNEUMOCYSTIS CARINII
ncbi_taxonomy_id	4754
host_organism	ESCHERICHIA COLI

Entity 2 non-polymer

description	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
formula_weight	743.4 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	N-[4-[2-(2-AMINO-4-METHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYL]GLUTAMIC ACID
formula_weight	425.4 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	101

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6. Citations (1)

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length_a	37.332 Å
length_b	43.231 Å
length_c	61.241 Å
angle_alpha	90.00 °
angle_beta	94.59 °
angle_gamma	90.00 °
z_pdb	2

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	2.000 Å
resolution_low	100.000 Å
r_factor	0.2185
r_work	0.2185
r_free	0.2968

fit	/app/data/saxs_computation/e2/1e26/1e26.fit
pddf	/app/data/pr_computation/e2/1e26/1e26.pr.out
profile	/app/data/saxs_computation/e2/1e26/1e26.dat

;Design, Synthesis and X-ray Crystal Structure of a Potent Dual Inhibitor of Thymidylate Synthase and Dihydrofolate Reductase as an Antitumor Agent. ;

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