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1cet

CHLOROQUINE BINDS IN THE COFACTOR BINDING SITE OF PLASMODIUM FALCIPARUM LACTATE DEHYDROGENASE.

Method: X-RAY DIFFRACTION D_max: 70.9 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1cet
deposition_date	1999-03-10
title	CHLOROQUINE BINDS IN THE COFACTOR BINDING SITE OF PLASMODIUM FALCIPARUM LACTATE DEHYDROGENASE.
keywords	OXIDOREDUCTASE, TRICARBOXYLIC ACID CYCLE, INHIBITOR; 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	20.65 Å
rg_electron	19.50 Å
i0	17844400.00
molecular_weight	33183.0 kDa
excluded_volume	42166 Å³
envelope_volume	48437 Å³
shell_volume	20757 Å³
envelope_diameter	69.1 Å
shell_rg	26.09 Å
envelope_rg	19.72 Å
shape_rg	19.51 Å
total_rg	20.40 Å
total_atoms	2327
n_residues	305
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	70.9 Å
rg_real	20.56 Å
rg_real_error	0.43 Å
i0_real	1.7840e+07
i0_real_error	2.1990e+05
rg_reciprocal	20.58 Å
i0_reciprocal	17840000.0000
total_estimate	0.8720
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	25.7 Å
skewness	0.217
kurtosis	-0.369
angular_range	— – 0.3850 Å⁻¹
current_alpha	0.0000
highest_alpha	3327000.0000
n_real_points	70
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.778; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.999

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	PROTEIN (L-LACTATE DEHYDROGENASE)
formula_weight	34162.8 kDa
ec_number	1.1.1.27
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2579

MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGSDVVIVTAGFTKAPGKSDKEWNRLDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA

Source

organism	Plasmodium falciparum
common_name	malaria parasite P. falciparum
ncbi_taxonomy_id	5833
host_organism	Escherichia coli

Entity 2 non-polymer

description	N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-DIAMINE
formula_weight	319.9 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	252

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6. Citations (2)

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length_a	79.930 Å
length_b	85.440 Å
length_c	92.190 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	I 2 2 2
int_tables_number	23
crystal_system	—

resolution	2.050 Å
resolution_low	20.000 Å
r_factor	—
r_work	0.1540
r_free	0.1930

fit	/app/data/saxs_computation/ce/1cet/1cet.fit
pddf	/app/data/pr_computation/ce/1cet/1cet.pr.out
profile	/app/data/saxs_computation/ce/1cet/1cet.dat

CHLOROQUINE BINDS IN THE COFACTOR BINDING SITE OF PLASMODIUM FALCIPARUM LACTATE DEHYDROGENASE.

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