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1dra

;CRYSTAL STRUCTURE OF UNLIGANDED ESCHERICHIA COLI DIHYDROFOLATE REDUCTASE. LIGAND-INDUCED CONFORMATIONAL CHANGES AND COOPERATIVITY IN BINDING ;

Method: X-RAY DIFFRACTION D_max: 75.3 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1dra
deposition_date	1991-11-06
title	;CRYSTAL STRUCTURE OF UNLIGANDED ESCHERICHIA COLI DIHYDROFOLATE REDUCTASE. LIGAND-INDUCED CONFORMATIONAL CHANGES AND COOPERATIVITY IN BINDING ;
keywords	OXIDOREDUCTASE; 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	23.33 Å
rg_electron	22.70 Å
i0	23676200.00
molecular_weight	36613.0 kDa
excluded_volume	45502 Å³
envelope_volume	55105 Å³
shell_volume	21023 Å³
envelope_diameter	76.1 Å
shell_rg	28.67 Å
envelope_rg	22.65 Å
shape_rg	22.66 Å
total_rg	23.56 Å
total_atoms	2579
n_residues	318
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	75.3 Å
rg_real	23.38 Å
rg_real_error	0.47 Å
i0_real	2.3680e+07
i0_real_error	3.2910e+05
rg_reciprocal	23.37 Å
i0_reciprocal	23680000.0000
total_estimate	0.8911
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	24.3 Å
skewness	0.404
kurtosis	-0.407
angular_range	— – 0.3400 Å⁻¹
current_alpha	0.0000
highest_alpha	6206000.0000
n_real_points	66
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.874; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.974; Smooth: 0.984

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	DIHYDROFOLATE REDUCTASE
formula_weight	18034.4 kDa
ec_number	1.5.1.3
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	3005

MISLIAALAVDRVIGMENAMPWNLPAELAWFKRNTLDKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR

Source

organism	Escherichia coli
ncbi_taxonomy_id	562

Entity 2 non-polymer

description	CHLORIDE ION
formula_weight	35.5 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	METHOTREXATE
formula_weight	454.4 kDa
src_method	syn
entity_count	2

Entity 4 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	426

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6. Citations (6)

;Crystal structure of unliganded Escherichia coli dihydrofolate reductase. Ligand-induced conformational changes and cooperativity in binding. ;

Biochemistry (1991)

PMID: 1998681 · DOI: 10.1021/bi00222a028 PRIMARY

;Crystal Structures of Escherichia Coli Dihydrofolate Reductase: The Nadp+ Holoenzyme and the Folate Nadp+ Ternary Complex. Substrate Binding and a Model for the Transition State ;

Biochemistry (1990)

Crystal Structures of Recombinant Human Dihydrofolate Reductase Complexed with Folate and 5-Deazafolate

Biochemistry (1990)

Functional Role of Aspartic Acid-27 in Dihydrofolate Reductase Revealed by Mutagenesis

Science (1986)

;Crystal Structures of Escherichia Coli and Lactobacillus Casei Dihydrofolate Reductase Refined at 1.7 Angstroms Resolution. I. General Features and Binding of Methotrexate ;

J.Biol.Chem. (1982)

;Crystal Structures of Escherichia Coli and Lactobacillus Casei Dihydrofolate Reductase Refined at 1.7 Angstroms Resolution. II. Environment of Bound Nadph and Implications for Catalysis ;