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BMRB: 18015

2LKX

Chemical shift assignments for the homeodomain of Pitx2 in complex with a TAATCC DNA binding site

Authors

Baird-Titus, J.M., Doerdelmann, T., Chaney, B.A., Clark-Baldwin, K., Dave, V., Ma, J.

Assembly

PITX2

Entity

1. PITX2 (polymer, Thiol state: not present), 68 monomers, 8470.392 Da Detail

GSQRRQRTHF TSQQLQELEA TFQRNRYPDM STREEIAVWT NLTEARVRVW FKNRRAKWRK REEFIVTD

2. DNA 1 (polymer, Thiol state: not present), 11 monomers, 3292.097 Da Detail

CTCTAATCCC C

3. DNA 2 (polymer, Thiol state: not present), 11 monomers, 3541.255 Da Detail

GGGGATTAGA G

Total weight

15303.743 Da

Max. entity weight

8470.392 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 75.6 %, Completeness: 72.1 %, Completeness (bb): 60.5 % Detail

Polymer type: polypeptide(L) polydeoxyribonucleotide

	Total	¹H	¹³C	¹⁵N
All	72.1 % (776 of 1076)	67.6 % (455 of 673)	74.7 % (242 of 324)	100.0 % (79 of 79)
Backbone	60.5 % (339 of 560)	46.6 % (135 of 290)	67.5 % (137 of 203)	100.0 % (67 of 67)
Sidechain	85.4 % (498 of 583)	83.6 % (320 of 383)	88.3 % (166 of 188)	100.0 % (12 of 12)
Aromatic	59.1 % (78 of 132)	50.0 % (44 of 88)	75.6 % (31 of 41)	100.0 % (3 of 3)
Methyl	92.1 % (58 of 63)	85.3 % (29 of 34)	100.0 % (29 of 29)

1. PITX2

GSQRRQRTHF TSQQLQELEA TFQRNRYPDM STREEIAVWT NLTEARVRVW FKNRRAKWRK REEFIVTD

2. DNA 1

CTCTAATCCC C

3. DNA 2

GGGGATTAGA G

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 295 (±0.1) K, pH 7.0 (±0.05)

#	Name	Isotope labeling	Concentration
1	PITX2	[U-99% 13C; U-99% 15N]	1 mM
2	DNA_1	natural abundance	1 mM
3	DNA_2	natural abundance	1 mM
4	H2O	[U-99% 13C; U-99% 15N]	90 %
5	D2O	[U-99% 13C; U-99% 15N]	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 295 (±0.1) K, pH 7.0 (±0.05)

#	Name	Isotope labeling	Concentration
6	PITX2	[U-99% 15N]	1 mM
7	DNA_1	natural abundance	1 mM
8	DNA_2	natural abundance	1 mM
9	H2O	[U-99% 13C; U-99% 15N]	90 %
10	D2O	[U-99% 13C; U-99% 15N]	10 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.25 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.25 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.07 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 17 models in PDB: 2LKX, Strand ID: A Detail

Release date

2011-11-27

Citation

Solution structure of the K50 class homeodomain PITX2 bound to DNA and implications for mutations that cause Rieger syndrome
Chaney, B.A., Clark-Baldwin, K., Dave, V., Ma, J., Rance, M.
Biochemistry (2005), 44, 7497-7511, PubMed 15895993 , DOI 10.1021/bi0473253 , Abstract

Related entities 1. PITX2, : 1 : 1 : 29 : 242 entities Detail

Experiments performed 14 experiments Detail

1 2D 1H-15N HSQC