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Found 1 Document (1.379 seconds)

BMRB: 7199

2LF1

1H and 15N chemical shifts of NH groups in DHFR complexes with brodimoprim analogues 3-5, methotrexate and trimethoprim.

Authors

Morgan, W.D., Birdsall, B., Nieto, P.M., Gargaro, A.R., Feeney, J.

Assembly

DHFR-Bdm-4,6 complex

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. brodimoprim-4,6-carboxylate (non-polymer), na Da

Formula weight

18307.38 Da

Source organism

Lacticaseibacillus casei

Exptl. method

NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 93.8 %, Completeness: 28.9 %, Completeness (bb): 64.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹⁵N
All	28.9 % (330 of 1141)	18.4 % (179 of 971)	88.8 % (151 of 170)
Backbone	64.8 % (311 of 480)	49.4 % (161 of 326)	97.4 % (150 of 154)
Sidechain	2.9 % (19 of 661)	2.8 % (18 of 645)	6.3 % (1 of 16)
Aromatic	0.0 % (0 of 102)	0.0 % (0 of 98)	0.0 % (0 of 4)
Methyl	4.1 % (4 of 97)	4.1 % (4 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

#	Name	Isotope labeling	Concentration
1	dihydrofolate reductase	[U-15N]	1 mM
2	brodimoprim-4,6-carboxylate		0.0 ~ 0.0 mM
3	potassium phosphate		50 mM
4	potassium chloride		100 mM

Release date

2008-11-10

Citation

1H/15N HSQC NMR studies of ligand carboxylate group interactions with arginine residues in complexes of brodimoprim analogues and Lactobacillus casei dihydrofolate reductase
Morgan, W.D., Birdsall, B., Nieto, P.M., Gargaro, A.R., Feeney, J.
Biochemistry (1999), 38, 2127-2134, PubMed 10026296 , DOI 10.1021/bi982359u , Abstract

Entries sharing articles BMRB: 2 entries Detail

  BMRB: 7196 released on 2008-11-10
    Title 1H and 15N chemical shifts of NH groups in DHFR complexes with brodimoprim analogues 3-5, methotrexate and trimethoprim
  BMRB: 7200 released on 2008-11-10
    Title 1H and 15N chemical shifts of NH groups in DHFR complexes with brodimoprim analogues 3-5, methotrexate and trimethoprim

Related entities 1. dihydrofolate reductase, : 1 : 9 : 137 entities Detail

Experiments performed 1 experiments Detail

Chemical shift validation 4 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr7199_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr7199_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	chem_shift_list_1	Warning	301		93.8 (chain: 1, length: 162)
1	Chemical shift references	chemical_shift_referencing	OK	2		No information

Assigned chemical shifts

Saveframe: chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 162, Sequence coverage: 93.8%
- Total number of assignments
  - ¹H chemical shifts: 151
  - ¹⁵N chemical shifts: 150
- Completeness of assignments
  - Entity_assemble_ID: 1
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	971	151	15.6
¹⁵N chemical shifts	178	150	84.3

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Found 1 Document (1.379 seconds)

BMRB: 7199

Sample

Entries sharing articles BMRB: 2 entries Detail

Related entities 1. dihydrofolate reductase, : 1 : 9 : 137 entities Detail

Experiments performed 1 experiments Detail

Instrument

Sample

Chemical shift validation 4 contents Detail

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	326	151	46.3
¹⁵N chemical shifts	154	150	97.4