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Found 1 Document (1.783 seconds)

BMRB: 4262

1BZF

NMR SOLUTION STRUCTURE AND DYNAMICS OF THE COMPLEX OF LACTOBACILLUS CASEI DIHYDROFOLATE REDUCTASE WITH THE NEW LIPOPHILIC ANTIFOLATE DRUG TRIMETREXATE

Authors

POLSHAKOV, V.I., BIRDSALL, B., FRENKIEL, T.A., GARGARO, A.R., FEENEY, J.

Assembly

DIHYDROFOLATE REDUCTASE

Entity

1. DIHYDROFOLATE REDUCTASE (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

2. TMQ (non-polymer), 370.426 Da

Total weight

18677.807 Da

Max. entity weight

18307.38 Da

Source organism

Lacticaseibacillus casei

Exptl. method

NMR

Refine. method

SIMULATED ANNEALING

Data set

assigned_chemical_shifts

Chem. Shift Complete1

Sequence coverage: 100.0 %, Completeness: 89.7 %, Completeness (bb): 97.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹⁵N
All	89.7 % (1024 of 1141)	88.9 % (863 of 971)	94.7 % (161 of 170)
Backbone	97.5 % (468 of 480)	97.9 % (319 of 326)	96.8 % (149 of 154)
Sidechain	84.1 % (556 of 661)	84.3 % (544 of 645)	75.0 % (12 of 16)
Aromatic	70.6 % (72 of 102)	73.5 % (72 of 98)	0.0 % (0 of 4)
Methyl	100.0 % (97 of 97)	100.0 % (97 of 97)

1. DIHYDROFOLATE REDUCTASE

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

Show sample condition

Sample #1

Pressure 1 atm, Temperature 308 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	DIHYDROFOLATE REDUCTASE	[U-15N]	1.0 ~ 4.0 mM
2	potassium phosphate		50 mM
3	TRIMETREXATE		1.0 ~ 4.0 mM

Sample #2

Pressure 1 atm, Temperature 308 K, pH 6.5

#	Name	Concentration
4	DIHYDROFOLATE REDUCTASE	1.0 ~ 4.0 mM
5	potassium phosphate	50 mM
6	TRIMETREXATE	1.0 ~ 4.0 mM

Chem. Shift Complete2

Sequence coverage: 8.6 %, Completeness: 47.4 %, Completeness (bb): 52.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹⁵N
All	47.4 % (1082 of 2282)	46.9 % (910 of 1942)	50.6 % (172 of 340)
Backbone	52.8 % (507 of 960)	53.2 % (347 of 652)	51.9 % (160 of 308)
Sidechain	43.5 % (575 of 1322)	43.6 % (563 of 1290)	37.5 % (12 of 32)
Aromatic	36.3 % (74 of 204)	37.8 % (74 of 196)	0.0 % (0 of 8)
Methyl	53.6 % (104 of 194)	53.6 % (104 of 194)

1. DIHYDROFOLATE REDUCTASE

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

Show sample condition

Sample #1

Pressure 1 atm, Temperature 308 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	DIHYDROFOLATE REDUCTASE	[U-15N]	1.0 ~ 4.0 mM
2	potassium phosphate		50 mM
3	TRIMETREXATE		1.0 ~ 4.0 mM

Sample #2

Pressure 1 atm, Temperature 308 K, pH 6.5

#	Name	Concentration
4	DIHYDROFOLATE REDUCTASE	1.0 ~ 4.0 mM
5	potassium phosphate	50 mM
6	TRIMETREXATE	1.0 ~ 4.0 mM

Protein Blocks Logo

Calculated from 22 models in PDB: 1BZF, Strand ID: A Detail

Release date

2000-05-21

Citation

Structure and dynamics in solution of the complex of Lactobillus casei dihydrofolate reductase with the new lipophilic antifolate drug trimetrexate"
POLSHAKOV, V.I., BIRDSALL, B., FRENKIEL, T.A., GARGARO, A.R., FEENEY, J.
Protein Sci. (1999), 8, 467-481, PubMed , DOI:

Related entities 1. DIHYDROFOLATE REDUCTASE, : 1 : 9 : 137 entities Detail

Experiments performed 10 experiments Detail

1 DQF-COSY

Instrument

Model Varian UNITY (600 MHz)

Sample #1

Pressure 1 atm, Temperature 308 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	DIHYDROFOLATE REDUCTASE	[U-15N]	1.0 ~ 4.0 mM
2	potassium phosphate		50 mM
3	TRIMETREXATE		1.0 ~ 4.0 mM

Sample #2

Pressure 1 atm, Temperature 308 K, pH 6.5

#	Name	Concentration
4	DIHYDROFOLATE REDUCTASE	1.0 ~ 4.0 mM
5	potassium phosphate	50 mM
6	TRIMETREXATE	1.0 ~ 4.0 mM

2 NOESY

Instrument

Model Varian UNITY (600 MHz)

Sample #1

Pressure 1 atm, Temperature 308 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	DIHYDROFOLATE REDUCTASE	[U-15N]	1.0 ~ 4.0 mM
2	potassium phosphate		50 mM
3	TRIMETREXATE		1.0 ~ 4.0 mM

Sample #2

Pressure 1 atm, Temperature 308 K, pH 6.5

#	Name	Concentration
4	DIHYDROFOLATE REDUCTASE	1.0 ~ 4.0 mM
5	potassium phosphate	50 mM
6	TRIMETREXATE	1.0 ~ 4.0 mM

3 ROESY

Instrument

Model Varian UNITY (600 MHz)

Sample #1

Pressure 1 atm, Temperature 308 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	DIHYDROFOLATE REDUCTASE	[U-15N]	1.0 ~ 4.0 mM
2	potassium phosphate		50 mM
3	TRIMETREXATE		1.0 ~ 4.0 mM

Sample #2

Pressure 1 atm, Temperature 308 K, pH 6.5

#	Name	Concentration
4	DIHYDROFOLATE REDUCTASE	1.0 ~ 4.0 mM
5	potassium phosphate	50 mM
6	TRIMETREXATE	1.0 ~ 4.0 mM

4 HNHA

Instrument

Model Varian UNITY (600 MHz)

Sample #1

Pressure 1 atm, Temperature 308 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	DIHYDROFOLATE REDUCTASE	[U-15N]	1.0 ~ 4.0 mM
2	potassium phosphate		50 mM
3	TRIMETREXATE		1.0 ~ 4.0 mM

Sample #2

Pressure 1 atm, Temperature 308 K, pH 6.5

#	Name	Concentration
4	DIHYDROFOLATE REDUCTASE	1.0 ~ 4.0 mM
5	potassium phosphate	50 mM
6	TRIMETREXATE	1.0 ~ 4.0 mM

5 HNHB

Instrument

Model Varian UNITY (600 MHz)

Sample #1

Pressure 1 atm, Temperature 308 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	DIHYDROFOLATE REDUCTASE	[U-15N]	1.0 ~ 4.0 mM
2	potassium phosphate		50 mM
3	TRIMETREXATE		1.0 ~ 4.0 mM

Sample #2

Pressure 1 atm, Temperature 308 K, pH 6.5

#	Name	Concentration
4	DIHYDROFOLATE REDUCTASE	1.0 ~ 4.0 mM
5	potassium phosphate	50 mM
6	TRIMETREXATE	1.0 ~ 4.0 mM

6 HSQC

Instrument

Model Varian UNITY (600 MHz)

Sample #1

Pressure 1 atm, Temperature 308 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	DIHYDROFOLATE REDUCTASE	[U-15N]	1.0 ~ 4.0 mM
2	potassium phosphate		50 mM
3	TRIMETREXATE		1.0 ~ 4.0 mM

Sample #2

Pressure 1 atm, Temperature 308 K, pH 6.5

#	Name	Concentration
4	DIHYDROFOLATE REDUCTASE	1.0 ~ 4.0 mM
5	potassium phosphate	50 mM
6	TRIMETREXATE	1.0 ~ 4.0 mM

7 3D-1H/15N-TOCSY-HMQC

Instrument

Model Varian UNITY (600 MHz)

Sample #1

Pressure 1 atm, Temperature 308 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	DIHYDROFOLATE REDUCTASE	[U-15N]	1.0 ~ 4.0 mM
2	potassium phosphate		50 mM
3	TRIMETREXATE		1.0 ~ 4.0 mM

Sample #2

Pressure 1 atm, Temperature 308 K, pH 6.5

#	Name	Concentration
4	DIHYDROFOLATE REDUCTASE	1.0 ~ 4.0 mM
5	potassium phosphate	50 mM
6	TRIMETREXATE	1.0 ~ 4.0 mM

8 3D-1H/ 15N-ROESY-HMQC

Instrument

Model Varian UNITY (600 MHz)

Sample #1

Pressure 1 atm, Temperature 308 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	DIHYDROFOLATE REDUCTASE	[U-15N]	1.0 ~ 4.0 mM
2	potassium phosphate		50 mM
3	TRIMETREXATE		1.0 ~ 4.0 mM

Sample #2

Pressure 1 atm, Temperature 308 K, pH 6.5

#	Name	Concentration
4	DIHYDROFOLATE REDUCTASE	1.0 ~ 4.0 mM
5	potassium phosphate	50 mM
6	TRIMETREXATE	1.0 ~ 4.0 mM

9 3D-1H/15N-NOESY-HMQC

Instrument

Model Varian UNITY (600 MHz)

Sample #1

Pressure 1 atm, Temperature 308 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	DIHYDROFOLATE REDUCTASE	[U-15N]	1.0 ~ 4.0 mM
2	potassium phosphate		50 mM
3	TRIMETREXATE		1.0 ~ 4.0 mM

Sample #2

Pressure 1 atm, Temperature 308 K, pH 6.5

#	Name	Concentration
4	DIHYDROFOLATE REDUCTASE	1.0 ~ 4.0 mM
5	potassium phosphate	50 mM
6	TRIMETREXATE	1.0 ~ 4.0 mM

10 1D-NOE DIFFERENCE

Instrument

Model Varian UNITY (600 MHz)

Sample #1

Pressure 1 atm, Temperature 308 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	DIHYDROFOLATE REDUCTASE	[U-15N]	1.0 ~ 4.0 mM
2	potassium phosphate		50 mM
3	TRIMETREXATE		1.0 ~ 4.0 mM

Sample #2

Pressure 1 atm, Temperature 308 K, pH 6.5

#	Name	Concentration
4	DIHYDROFOLATE REDUCTASE	1.0 ~ 4.0 mM
5	potassium phosphate	50 mM
6	TRIMETREXATE	1.0 ~ 4.0 mM

nullKeywords OXIDOREDUCTASE, INHIBITOR/ENZYME COMPLEX, DHFR, trimetrexate, antifolate drug

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Found 1 Document (1.783 seconds)

BMRB: 4262

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Related entities 1. DIHYDROFOLATE REDUCTASE, : 1 : 9 : 137 entities Detail

Experiments performed 10 experiments Detail

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