BMRBj - BMREntryMaster

Found 1 Document (0.343 seconds)

BMRB: 30804

7OQE

Solution structure of the major MYC promoter G-quadruplex with a wild-type flanking in complex with NSC85697, a quinoline derivative

Authors

Dickerhoff, J., Yang, D.

Assembly

Myc2345+NSC85697

Entity

1. Myc2345+NSC85697, entity 1 (polymer, Thiol state: not present), 22 monomers, 7096.493 Da Detail

TGAGGGTGGG TAGGGTGGGG AA

2. Myc2345+NSC85697, entity WAM (non-polymer), 335.376 × 2 Da

Total weight

7767.245 Da

Max. entity weight

7096.493 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 96.0 %, Completeness (bb): 98.7 % Detail

Polymer type: polydeoxyribonucleotide

	Total	¹H
All	96.0 % (194 of 202)	96.0 % (194 of 202)
Suger, PO4	98.7 % (152 of 154)	98.7 % (152 of 154)
Nucleobase	87.5 % (42 of 48)	87.5 % (42 of 48)
Aromatic	86.4 % (38 of 44)	86.4 % (38 of 44)
Methyl	100.0 % (4 of 4)	100.0 % (4 of 4)

1. entity 1

TGAGGGTGGG TAGGGTGGGG AA

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 0.8 mM Myc2345, 2.4 mM NSC85697, 10 mM potassium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	Myc2345	natural abundance	0.8 mM
2	NSC85697	natural abundance	2.4 mM
3	potassium phosphate	natural abundance	10 mM

Release date

2020-10-06

Citation

Structural recognition of the MYC promoter G-quadruplex by a quinoline derivative: insights into molecular targeting of parallel G-quadruplexes
Dickerhoff, J., Dai, J., Yang, D.
Nucleic Acids Res. (2021), 49, 5905-5915, PubMed 33978746 , DOI 10.1093/nar/gkab330 , Abstract

Related entities 1. Myc2345+NSC85697, entity 1, : 1 : 22 entities Detail

Experiments performed 5 experiments Detail

Chemical shift validation 4 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30804_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

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
2	1	WAM	2-[(~{E})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-1-methyl-quinoline-4-carboxamide	Assigned chemical shifts

Content subtype: bmr30804_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	244		100.0 (chain: 1, length: 22), 100.0 (chain: 2, length: 1)
1	Chemical shift references	chem_shift_reference_1	OK	2		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1

Status: Warning
Sequence coverage of experimental data
- Entity_assembly_ID: 1, Chain length: 22, Sequence coverage: 100.0%
- Entity_assembly_ID: 2, Chain length: 1, Sequence coverage: 100.0%
Total number of assignments
- ¹H chemical shifts: 218
- ¹³C chemical shifts: 26

Completeness of assignments

Entity_assemble_ID: 1

Excluded Atom_ID in statistics

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
1	DT	C6	139.894
2	DG	C8	139.565
3	DA	C2	155.141
3	DA	C8	142.505
4	DG	C8	138.963
5	DG	C8	137.963
6	DG	C8	137.998
7	DT	C6	140.235
8	DG	C8	138.531
9	DG	C8	138.733
10	DG	C8	138.375
11	DT	C6	140.418
12	DA	C2	155.869
12	DA	C8	143.712
13	DG	C8	138.65
14	DG	C8	138.0
15	DG	C8	138.22
16	DT	C6	140.28
17	DG	C8	138.183
18	DG	C8	138.705
19	DG	C8	137.433
20	DG	C8	139.923
21	DA	C2	155.056
21	DA	C8	142.022
22	DA	C2	155.077
22	DA	C8	142.129

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	202	194	96.0

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	154	152	98.7

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	48	42	87.5

Methyl group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	4	4	100.0
¹³C chemical shifts	4	0	0.0

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	22	22	100.0

Entity_assemble_ID: 2

Histogram of normalized assigned chemical shifts

Comp_index_ID	Comp_ID
1	WAM

Keywords DNA, DRUG-DNA COMPLEX, G-QUADRUPLEX DNA

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Found 1 Document (0.343 seconds)

BMRB: 30804

Sample

Related entities 1. Myc2345+NSC85697, entity 1, : 1 : 22 entities Detail

Experiments performed 5 experiments Detail

Instrument

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Sample

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Chemical shift validation 4 contents Detail