BMRB: 34158

NtiPr polyamide in complex with 5'CGATGTACTACG3

Authors

Padroni, G., Parkinson, J., Burley, G.A.

Assembly

DNA (5'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3')

Entity

1. DNA (5'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3') (polymer, Thiol state: not present), 12 monomers, 3645.396 × 2 Da Detail

XGATGTACAT CG

2. 5-propan-2-yl-1,3-thiazole-4-carbaldehyde (non-polymer), 155.217 Da
3. 4-AMINO-(1-METHYLPYRROLE)-2-CARBOXYLIC ACID (non-polymer), 140.140 × 6 Da
4. GAMMA-AMINO-BUTANOIC ACID (non-polymer), 103.120 Da
5. 4-AMINO-(1-METHYLIMIDAZOLE)-2-CARBOXYLIC ACID (non-polymer), 141.128 Da
6. 3-(3-azaniumylpropanoylamino)propyl-dimethyl-azanium (non-polymer), 175.272 Da

Total weight

8706.369 Da

Max. entity weight

3645.396 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete1

Sequence coverage: 91.7 %, Completeness: 51.3 %, Completeness (bb): 50.0 % Detail

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Polymer type: polydeoxyribonucleotide

	Total	1H	31P
All	51.3 % (60 of 117)	46.2 % (49 of 106)	100.0 % (11 of 11)
Suger, PO4	50.0 % (44 of 88)	42.9 % (33 of 77)	100.0 % (11 of 11)
Nucleobase	55.2 % (16 of 29)	55.2 % (16 of 29)
Aromatic	59.1 % (13 of 22)	59.1 % (13 of 22)
Methyl	100.0 % (3 of 3)	100.0 % (3 of 3)

1. DNA (5'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3')

XGATGTACAT CG

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 1.3 mM DNA (5'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3'), 1.3 mM PA7, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	DNA (5'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3')	natural abundance		1.3 mM
2	PA7	natural abundance		1.3 mM
3	Phosphate	natural abundance		100 mM

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 1.3 mM DNA (5'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3'), 1.3 mM PA7, 100% D2O

#	Name	Isotope labeling	Type	Concentration
4	DNA (5'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3')	natural abundance		1.3 mM
5	PA7	natural abundance		1.3 mM
6	Phosphate	natural abundance		100 mM

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Chem. Shift Complete2

Sequence coverage: 91.7 %, Completeness: 59.0 %, Completeness (bb): 53.4 % Detail

Download

• NMR-STAR v3.1 (partial)
• BMRB/XML (partial)
• CSV
• TSV

Polymer type: polydeoxyribonucleotide

	Total	1H	31P
All	59.0 % (138 of 234)	59.9 % (127 of 212)	50.0 % (11 of 22)
Suger, PO4	53.4 % (94 of 176)	53.9 % (83 of 154)	50.0 % (11 of 22)
Nucleobase	75.9 % (44 of 58)	75.9 % (44 of 58)
Aromatic	77.3 % (34 of 44)	77.3 % (34 of 44)
Methyl	100.0 % (6 of 6)	100.0 % (6 of 6)

1. DNA (5'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3')

XGATGTACAT CG

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 1.3 mM DNA (5'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3'), 1.3 mM PA7, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	DNA (5'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3')	natural abundance		1.3 mM
2	PA7	natural abundance		1.3 mM
3	Phosphate	natural abundance		100 mM

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 1.3 mM DNA (5'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3'), 1.3 mM PA7, 100% D2O

#	Name	Isotope labeling	Type	Concentration
4	DNA (5'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3')	natural abundance		1.3 mM
5	PA7	natural abundance		1.3 mM
6	Phosphate	natural abundance		100 mM

Hide sample codition

Release date

2017-08-01

Citation

Structural basis of DNA duplex distortion induced by thiazole-containing hairpin polyamides
Padroni, G., Parkinson, J.A., Fox, K.R., Burley, G.A.
Nucleic Acids Res. (2018), 46, 42-53, PubMed 29194552 , DOI 10.1093/nar/gkx1211 , Abstract

Experiments performed 6 experiments Detail