BMRBj - BMREntryMaster

Found 1 Document (0.21 seconds)

BMRB: 30805

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

Authors

Dickerhoff, J., Yang, D.

Assembly

Myc2345 T23

Entity

1. Myc2345 T23, entity 1 (polymer, Thiol state: not present), 22 monomers, 7071.480 Da Detail

TGAGGGTGGG TAGGGTGGGT AA

2. Myc2345 T23, entity WAM (non-polymer), 335.376 × 2 Da

Total weight

7742.232 Da

Max. entity weight

7071.48 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 94.6 %, Completeness (bb): 98.1 % Detail

Polymer type: polydeoxyribonucleotide

	Total	¹H
All	94.6 % (192 of 203)	94.6 % (192 of 203)
Suger, PO4	98.1 % (151 of 154)	98.1 % (151 of 154)
Nucleobase	83.7 % (41 of 49)	83.7 % (41 of 49)
Aromatic	84.1 % (37 of 44)	84.1 % (37 of 44)
Methyl	80.0 % (4 of 5)	80.0 % (4 of 5)

1. entity 1

TGAGGGTGGG TAGGGTGGGT AA

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.7 mM Myc2345_T23, 2.1 mM NSC85697, 10 mM potassium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	Myc2345_T23	natural abundance	0.7 mM
2	NSC85697	natural abundance	2.1 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

Experiments performed 2 experiments Detail

Chemical shift validation 4 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30805_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: bmr30805_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	221		100.0 (chain: 1, length: 22), 100.0 (chain: 2, length: 1)
1	Chemical shift references	chem_shift_reference_1	OK	1		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: 221
- Completeness of assignments
  - Entity_assemble_ID: 1
  - Entity_assemble_ID: 2
- Histogram of normalized assigned chemical shifts

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
8	DG	H21	9.242
9	DG	H21	9.088
9	DG	H22	6.209
14	DG	H21	9.114
14	DG	H22	6.672

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	203	192	94.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	154	151	98.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	49	41	83.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	5	4	80.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	21	20	95.2

Comp_index_ID	Comp_ID
1	WAM

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

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Found 1 Document (0.21 seconds)

BMRB: 30805

Sample

Experiments performed 2 experiments Detail

Instrument

Sample

Instrument

Sample

Chemical shift validation 4 contents Detail