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Found 1 Document (4.326 seconds)

BMRB: 17125

2L28

SOLUTION STRUCTURE OF LACTOBACILLUS CASEI DIHYDROFOLATE REDUCTASE APO-FORM, 25 CONFORMERS

Authors

Polshakov, V.I., Birdsall, B., Feeney, J.

Assembly

apo DHFR

Entity

1. apo DHFR (polymer, Thiol state: not present), 162 monomers, 18307.38 Da Detail

TAFLWAQDRD GLIGKDGHLP WHLPDDLHYF RAQTVGKIMV VGRRTYESFP KRPLPERTNV VLTHQEDYQA QGAVVVHDVA AVFAYAKQHP DQELVIAGGA QIFTAFKDDV DTLLVTRLAG SFEGDTKMIP LNWDDFTKVS SRTVEDTNPA LTHTYEVWQK KA

Formula weight

18307.38 Da

Source organism

Lacticaseibacillus casei

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts, H_exch_protection_factors

Chem. Shift Complete

Sequence coverage: 96.9 %, Completeness: 85.1 %, Completeness (bb): 88.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	85.1 % (1608 of 1890)	88.2 % (856 of 971)	80.0 % (599 of 749)	90.0 % (153 of 170)
Backbone	88.5 % (846 of 956)	90.5 % (295 of 326)	85.9 % (409 of 476)	92.2 % (142 of 154)
Sidechain	82.7 % (898 of 1086)	87.0 % (561 of 645)	76.7 % (326 of 425)	68.8 % (11 of 16)
Aromatic	64.3 % (126 of 196)	77.6 % (76 of 98)	53.2 % (50 of 94)	0.0 % (0 of 4)
Methyl	91.8 % (178 of 194)	92.8 % (90 of 97)	90.7 % (88 of 97)

1. DHFR

TAFLWAQDRD GLIGKDGHLP WHLPDDLHYF RAQTVGKIMV VGRRTYESFP KRPLPERTNV VLTHQEDYQA QGAVVVHDVA AVFAYAKQHP DQELVIAGGA QIFTAFKDDV DTLLVTRLAG SFEGDTKMIP LNWDDFTKVS SRTVEDTNPA LTHTYEVWQK KA

Show sample condition

Sample #1

Solvent system 100% D2O, Pressure 1 atm, Temperature 288 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	DHFR	natural abundance	2 mM
2	potassium chloride	natural abundance	100 mM
3	potassium phosphate	natural abundance	50 mM
4	sodium azide	natural abundance	0.1 %
5	D2O	natural abundance	100 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 288 K, pH 6.5

#	Name	Isotope labeling	Concentration
6	DHFR	[U-99% 13C; U-99% 15N]	1 mM
7	potassium chloride	natural abundance	100 mM
8	potassium phosphate	natural abundance	50 mM
9	sodium azide	natural abundance	0.1 %
10	D2O	natural abundance	10 %
11	H2O	natural abundance	90 %

Sample #3

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288 K, pH 6.5

#	Name	Isotope labeling	Concentration
12	DHFR	[U-99% 15N]	1 mM
13	potassium chloride	natural abundance	100 mM
14	potassium phosphate	natural abundance	50 mM
15	sodium azide	natural abundance	0.1 %
16	D2O	natural abundance	5 %
17	H2O	natural abundance	95 %

Sample #4

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288 K, pH 6.5

#	Name	Isotope labeling	Concentration
18	DHFR	[U-99% 15N]	1 mM
19	potassium chloride	natural abundance	100 mM
20	potassium phosphate	natural abundance	50 mM
21	sodium azide	natural abundance	0.1 %
22	DMPC/DHPC	natural abundance	5 %
23	D2O	natural abundance	5 %
24	H2O	natural abundance	95 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	TMS	methyl carbons	0.0 ppm	external	direct	1.0
¹H	water	protons	4.86 ppm	internal	direct	1.0
¹⁵N	liquid anhydrous ammonia	nitrogen	0.0 ppm	external	direct	1.0

Referencing offset: 0.37 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	TMS	methyl carbons	0.0 ppm	external	direct	1.0
¹H	water	protons	4.86 ppm	internal	direct	1.0
¹⁵N	liquid anhydrous ammonia	nitrogen	0.0 ppm	external	direct	1.0

Referencing offset: 0.37 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	TMS	methyl carbons	0.0 ppm	external	direct	1.0
¹H	water	protons	4.86 ppm	internal	direct	1.0
¹⁵N	liquid anhydrous ammonia	nitrogen	0.0 ppm	external	direct	1.0

Referencing offset: -0.21 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	TMS	methyl carbons	0.0 ppm	external	direct	1.0
¹H	water	protons	4.86 ppm	internal	direct	1.0
¹⁵N	liquid anhydrous ammonia	nitrogen	0.0 ppm	external	direct	1.0

Referencing offset: 0.77 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 25 models in PDB: 2L28, Strand ID: A Detail

¹H exch. protect.

54 values in 1 lists
Calculation method entry_citation, Pressure 1 atm, Temperature 288 K, pH 6.5 Detail

Release date

2011-05-17

Citation

NMR structures of apo L. casei dihydrofolate reductase and its complexes with trimethoprim and NADPH: contributions to positive cooperative binding from ligand-induced refolding, conformational changes, and interligand hydrophobic interactions
Feeney, J., Birdsall, B., Kovalevskaya, N.V., Smurnyy, Y.D., Navarro Peran, E.M., Polshakov, V.I.
Biochemistry (2011), 50, 3609-3620, PubMed 21410224 , DOI 10.1021/bi200067t , Abstract

Related entities 1. apo DHFR, : 1 : 9 : 137 entities Detail

Experiments performed 16 experiments Detail

1 2D DQF-COSY

Instrument

Bruker Avance - 600 MHz Center for Magnetic Tomography and Spectroscopy, Moscow State University

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 288 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	DHFR	natural abundance	2 mM
2	potassium chloride	natural abundance	100 mM
3	potassium phosphate	natural abundance	50 mM
4	sodium azide	natural abundance	0.1 %
5	D2O	natural abundance	100 %

2 2D 1H-1H NOESY

Instrument

Bruker Avance - 600 MHz Center for Magnetic Tomography and Spectroscopy, Moscow State University

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 288 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	DHFR	natural abundance	2 mM
2	potassium chloride	natural abundance	100 mM
3	potassium phosphate	natural abundance	50 mM
4	sodium azide	natural abundance	0.1 %
5	D2O	natural abundance	100 %

3 2D 1H-15N HSQC

Instrument

Varian INOVA - 800 MHz MRC Biomedical NMR Centre, London

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288 K, pH 6.5

#	Name	Isotope labeling	Concentration
12	DHFR	[U-99% 15N]	1 mM
13	potassium chloride	natural abundance	100 mM
14	potassium phosphate	natural abundance	50 mM
15	sodium azide	natural abundance	0.1 %
16	D2O	natural abundance	5 %
17	H2O	natural abundance	95 %

4 2D 1H-13C HSQC

Instrument

Varian INOVA - 800 MHz MRC Biomedical NMR Centre, London

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 288 K, pH 6.5

#	Name	Isotope labeling	Concentration
6	DHFR	[U-99% 13C; U-99% 15N]	1 mM
7	potassium chloride	natural abundance	100 mM
8	potassium phosphate	natural abundance	50 mM
9	sodium azide	natural abundance	0.1 %
10	D2O	natural abundance	10 %
11	H2O	natural abundance	90 %

5 3D HNCO

Instrument

Varian INOVA - 600 MHz MRC Biomedical NMR Centre, London

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 288 K, pH 6.5

#	Name	Isotope labeling	Concentration
6	DHFR	[U-99% 13C; U-99% 15N]	1 mM
7	potassium chloride	natural abundance	100 mM
8	potassium phosphate	natural abundance	50 mM
9	sodium azide	natural abundance	0.1 %
10	D2O	natural abundance	10 %
11	H2O	natural abundance	90 %

6 3D HNCA

Instrument

Varian INOVA - 600 MHz MRC Biomedical NMR Centre, London

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 288 K, pH 6.5

#	Name	Isotope labeling	Concentration
6	DHFR	[U-99% 13C; U-99% 15N]	1 mM
7	potassium chloride	natural abundance	100 mM
8	potassium phosphate	natural abundance	50 mM
9	sodium azide	natural abundance	0.1 %
10	D2O	natural abundance	10 %
11	H2O	natural abundance	90 %

7 3D HN(CO)CA

Instrument

Varian INOVA - 600 MHz MRC Biomedical NMR Centre, London

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 288 K, pH 6.5

#	Name	Isotope labeling	Concentration
6	DHFR	[U-99% 13C; U-99% 15N]	1 mM
7	potassium chloride	natural abundance	100 mM
8	potassium phosphate	natural abundance	50 mM
9	sodium azide	natural abundance	0.1 %
10	D2O	natural abundance	10 %
11	H2O	natural abundance	90 %

8 3D HNCACB

Instrument

Varian INOVA - 600 MHz MRC Biomedical NMR Centre, London

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 288 K, pH 6.5

#	Name	Isotope labeling	Concentration
6	DHFR	[U-99% 13C; U-99% 15N]	1 mM
7	potassium chloride	natural abundance	100 mM
8	potassium phosphate	natural abundance	50 mM
9	sodium azide	natural abundance	0.1 %
10	D2O	natural abundance	10 %
11	H2O	natural abundance	90 %

9 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz MRC Biomedical NMR Centre, London

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 288 K, pH 6.5

#	Name	Isotope labeling	Concentration
6	DHFR	[U-99% 13C; U-99% 15N]	1 mM
7	potassium chloride	natural abundance	100 mM
8	potassium phosphate	natural abundance	50 mM
9	sodium azide	natural abundance	0.1 %
10	D2O	natural abundance	10 %
11	H2O	natural abundance	90 %

10 3D HNHA

Instrument

Varian INOVA - 600 MHz MRC Biomedical NMR Centre, London

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288 K, pH 6.5

#	Name	Isotope labeling	Concentration
12	DHFR	[U-99% 15N]	1 mM
13	potassium chloride	natural abundance	100 mM
14	potassium phosphate	natural abundance	50 mM
15	sodium azide	natural abundance	0.1 %
16	D2O	natural abundance	5 %
17	H2O	natural abundance	95 %

11 3D HNHB

Instrument

Varian INOVA - 600 MHz MRC Biomedical NMR Centre, London

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288 K, pH 6.5

#	Name	Isotope labeling	Concentration
12	DHFR	[U-99% 15N]	1 mM
13	potassium chloride	natural abundance	100 mM
14	potassium phosphate	natural abundance	50 mM
15	sodium azide	natural abundance	0.1 %
16	D2O	natural abundance	5 %
17	H2O	natural abundance	95 %

12 3D 1H-15N NOESY

Instrument

Varian UnityPlus - 500 MHz MRC Biomedical NMR Centre, London

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288 K, pH 6.5

#	Name	Isotope labeling	Concentration
12	DHFR	[U-99% 15N]	1 mM
13	potassium chloride	natural abundance	100 mM
14	potassium phosphate	natural abundance	50 mM
15	sodium azide	natural abundance	0.1 %
16	D2O	natural abundance	5 %
17	H2O	natural abundance	95 %

13 3D 1H-13C NOESY

Instrument

Varian INOVA - 800 MHz MRC Biomedical NMR Centre, London

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 288 K, pH 6.5

#	Name	Isotope labeling	Concentration
6	DHFR	[U-99% 13C; U-99% 15N]	1 mM
7	potassium chloride	natural abundance	100 mM
8	potassium phosphate	natural abundance	50 mM
9	sodium azide	natural abundance	0.1 %
10	D2O	natural abundance	10 %
11	H2O	natural abundance	90 %

14 2D 15N-rejected NOESY

Instrument

Varian INOVA - 600 MHz MRC Biomedical NMR Centre, London

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288 K, pH 6.5

#	Name	Isotope labeling	Concentration
12	DHFR	[U-99% 15N]	1 mM
13	potassium chloride	natural abundance	100 mM
14	potassium phosphate	natural abundance	50 mM
15	sodium azide	natural abundance	0.1 %
16	D2O	natural abundance	5 %
17	H2O	natural abundance	95 %

15 2D IPAP

Instrument

Bruker Avance - 600 MHz Center for Magnetic Tomography and Spectroscopy, Moscow State University

Sample

State anisotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288 K, pH 6.5

#	Name	Isotope labeling	Concentration
18	DHFR	[U-99% 15N]	1 mM
19	potassium chloride	natural abundance	100 mM
20	potassium phosphate	natural abundance	50 mM
21	sodium azide	natural abundance	0.1 %
22	DMPC/DHPC	natural abundance	5 %
23	D2O	natural abundance	5 %
24	H2O	natural abundance	95 %

16 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz MRC Biomedical NMR Centre, London

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 288 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	DHFR	natural abundance	2 mM
2	potassium chloride	natural abundance	100 mM
3	potassium phosphate	natural abundance	50 mM
4	sodium azide	natural abundance	0.1 %
5	D2O	natural abundance	100 %

nullKeywords antifolates, co-operative binding

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Found 1 Document (4.326 seconds)

BMRB: 17125

Sample #1

Sample #2

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Sample #4

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. apo DHFR, : 1 : 9 : 137 entities Detail

Experiments performed 16 experiments Detail

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