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BMRB: 7122

2G7H

Structural Studies of MJ1529, an O6 Methylguanine DNA Methyltransferase

Authors

Roberts, A.

Assembly

Methylated-DNA--protein-cysteine methyltransferase (E.C.2.1.1.63)

Entity

1. Methylated-DNA--protein-cysteine methyltransferase (E.C.2.1.1.63) (polymer, Thiol state: all free), 167 monomers, 19430.67 Da Detail

MIIQIEEYFI GMIFKGNQLV RNTIPLRREE IFNFMDGEVV SNPEDEHLKV AEIILKLYFA EIDDKKVREL ISYKLEVPEF TKKVLDIVKD IEFGKTLTYG DIAKKLNTSP RAVGMALKRN PLPLIIPCHR VVAKNSLGGY SYGLDKKKFI LERERLNMVS FKFNKVY

Formula weight

19430.67 Da

Source organism

Methanocaldococcus jannaschii

Exptl. method

NMR

Refine. method

simulated annealing, molecular dynamics in torsion space

Data set

assigned_chemical_shifts, coupling_constants

Chem. Shift Complete

Sequence coverage: 96.4 %, Completeness: 72.3 %, Completeness (bb): 90.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	72.3 % (1514 of 2095)	69.5 % (765 of 1101)	72.7 % (598 of 823)	88.3 % (151 of 171)
Backbone	90.8 % (897 of 988)	94.3 % (317 of 336)	87.4 % (430 of 492)	93.8 % (150 of 160)
Sidechain	60.4 % (764 of 1265)	58.6 % (448 of 765)	64.4 % (315 of 489)	9.1 % (1 of 11)
Aromatic	29.3 % (48 of 164)	30.5 % (25 of 82)	28.0 % (23 of 82)
Methyl	84.8 % (178 of 210)	84.8 % (89 of 105)	84.8 % (89 of 105)

1. Methylated-DNA--protein-cysteine methyltransferase (E.C.2.1.1.63)

MIIQIEEYFI GMIFKGNQLV RNTIPLRREE IFNFMDGEVV SNPEDEHLKV AEIILKLYFA EIDDKKVREL ISYKLEVPEF TKKVLDIVKD IEFGKTLTYG DIAKKLNTSP RAVGMALKRN PLPLIIPCHR VVAKNSLGGY SYGLDKKKFI LERERLNMVS FKFNKVY

Show sample condition

Sample

Pressure 1 atm, Temperature 303 K, pH 6.2

#	Name	Isotope labeling	Concentration
1	Methylated-DNA--protein-cysteine methyltransferase (E.C.2.1.1.63)	[U-15N]	0.8 mM
2	sodium phosphate		50 mM
3	NaCl		500 mM
4	H2O		95 %
5	D2O		5 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495
¹H	H2O	protons	4.73 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291

Referencing offset: 0.01 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495
¹H	H2O	protons	4.73 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291

Referencing offset: 0.01 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495
¹H	H2O	protons	4.73 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291

Referencing offset: -0.03 ppm, Outliers: 4 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495
¹H	H2O	protons	4.73 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291

Referencing offset: -2.88 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 10 models in PDB: 2G7H, Strand ID: A Detail

Coupling constant

101 J values in 1 lists
Field strength (¹H) 500 MHz, Pressure 1 atm, Temperature 303 K, pH 6.2 Detail

Release date

2006-10-18

Citation

Structural studies of MJ1529, an O6-methylguanine-DNA methyltransferase
Roberts, A., Pelton, J.G., Wemmer, D.E.
Magn. Reson. Chem. (2006), 44 Spec No, S71-S82, PubMed 16826543 , DOI 10.1002/mrc.1823 , Abstract

Entries sharing articles Swiss-Prot: 1 entries Detail

Swiss-Prot: Q58924 released on 2004-01-16
Title OGT_METJA Entity Methylated-DNA--protein-cysteine methyltransferase

Related entities 1. Methylated-DNA--protein-cysteine methyltransferase (E.C.2.1.1.63), : 1 : 2 : 7 entities Detail

Experiments performed 6 experiments Detail

1 3D 15N-separated NOESY

Instrument

Model Bruker DRX (500 MHz)

Sample #1

Pressure 1 atm, Temperature 303 K, pH 6.2

#	Name	Isotope labeling	Concentration
1	Methylated-DNA--protein-cysteine methyltransferase (E.C.2.1.1.63)	[U-15N]	0.8 mM
2	sodium phosphate		50 mM
3	NaCl		500 mM
4	H2O		95 %
5	D2O		5 %

Sample #2

Pressure 1 atm, Temperature 303 K, pH 6.2

#	Name	Isotope labeling	Concentration
6	Methylated-DNA--protein-cysteine methyltransferase (E.C.2.1.1.63)	[U-13C; U-15N]	0.8 mM
7	sodium phosphate		50 mM
8	NaCl		500 mM
9	H2O		95 %
10	D2O		5 %

Sample #3

Pressure 1 atm, Temperature 303 K, pH 6.2

#	Name	Isotope labeling	Concentration
11	Methylated-DNA--protein-cysteine methyltransferase (E.C.2.1.1.63)	[U-15N]	0.8 mM
12	sodium phosphate		50 mM
13	NaCl		500 mM
14	D2O		100 %

Sample #4

Pressure 1 atm, Temperature 303 K, pH 6.2

#	Name	Isotope labeling	Concentration
15	Methylated-DNA--protein-cysteine methyltransferase (E.C.2.1.1.63)	[U-13C]	0.8 mM
16	sodium phosphate		50 mM
17	NaCl		500 mM
18	H2O		94 %
19	D2O		5 %

2 HNHA

Instrument

Model Bruker DRX (500 MHz)

Sample #1

Pressure 1 atm, Temperature 303 K, pH 6.2

#	Name	Isotope labeling	Concentration
1	Methylated-DNA--protein-cysteine methyltransferase (E.C.2.1.1.63)	[U-15N]	0.8 mM
2	sodium phosphate		50 mM
3	NaCl		500 mM
4	H2O		95 %
5	D2O		5 %

Sample #2

Pressure 1 atm, Temperature 303 K, pH 6.2

#	Name	Isotope labeling	Concentration
6	Methylated-DNA--protein-cysteine methyltransferase (E.C.2.1.1.63)	[U-13C; U-15N]	0.8 mM
7	sodium phosphate		50 mM
8	NaCl		500 mM
9	H2O		95 %
10	D2O		5 %

Sample #3

Pressure 1 atm, Temperature 303 K, pH 6.2

#	Name	Isotope labeling	Concentration
11	Methylated-DNA--protein-cysteine methyltransferase (E.C.2.1.1.63)	[U-15N]	0.8 mM
12	sodium phosphate		50 mM
13	NaCl		500 mM
14	D2O		100 %

Sample #4

Pressure 1 atm, Temperature 303 K, pH 6.2

#	Name	Isotope labeling	Concentration
15	Methylated-DNA--protein-cysteine methyltransferase (E.C.2.1.1.63)	[U-13C]	0.8 mM
16	sodium phosphate		50 mM
17	NaCl		500 mM
18	H2O		94 %
19	D2O		5 %

3 4D 13C Separated NOESY

Instrument

Model Bruker DRX (500 MHz)

Sample #1

Pressure 1 atm, Temperature 303 K, pH 6.2

#	Name	Isotope labeling	Concentration
1	Methylated-DNA--protein-cysteine methyltransferase (E.C.2.1.1.63)	[U-15N]	0.8 mM
2	sodium phosphate		50 mM
3	NaCl		500 mM
4	H2O		95 %
5	D2O		5 %

Sample #2

Pressure 1 atm, Temperature 303 K, pH 6.2

#	Name	Isotope labeling	Concentration
6	Methylated-DNA--protein-cysteine methyltransferase (E.C.2.1.1.63)	[U-13C; U-15N]	0.8 mM
7	sodium phosphate		50 mM
8	NaCl		500 mM
9	H2O		95 %
10	D2O		5 %

Sample #3

Pressure 1 atm, Temperature 303 K, pH 6.2

#	Name	Isotope labeling	Concentration
11	Methylated-DNA--protein-cysteine methyltransferase (E.C.2.1.1.63)	[U-15N]	0.8 mM
12	sodium phosphate		50 mM
13	NaCl		500 mM
14	D2O		100 %

Sample #4

Pressure 1 atm, Temperature 303 K, pH 6.2

#	Name	Isotope labeling	Concentration
15	Methylated-DNA--protein-cysteine methyltransferase (E.C.2.1.1.63)	[U-13C]	0.8 mM
16	sodium phosphate		50 mM
17	NaCl		500 mM
18	H2O		94 %
19	D2O		5 %

4 4D 13C/15N Separated NOESY

Instrument

Model Bruker DRX (500 MHz)

Sample #1

Pressure 1 atm, Temperature 303 K, pH 6.2

#	Name	Isotope labeling	Concentration
1	Methylated-DNA--protein-cysteine methyltransferase (E.C.2.1.1.63)	[U-15N]	0.8 mM
2	sodium phosphate		50 mM
3	NaCl		500 mM
4	H2O		95 %
5	D2O		5 %

Sample #2

Pressure 1 atm, Temperature 303 K, pH 6.2

#	Name	Isotope labeling	Concentration
6	Methylated-DNA--protein-cysteine methyltransferase (E.C.2.1.1.63)	[U-13C; U-15N]	0.8 mM
7	sodium phosphate		50 mM
8	NaCl		500 mM
9	H2O		95 %
10	D2O		5 %

Sample #3

Pressure 1 atm, Temperature 303 K, pH 6.2

#	Name	Isotope labeling	Concentration
11	Methylated-DNA--protein-cysteine methyltransferase (E.C.2.1.1.63)	[U-15N]	0.8 mM
12	sodium phosphate		50 mM
13	NaCl		500 mM
14	D2O		100 %

Sample #4

Pressure 1 atm, Temperature 303 K, pH 6.2

#	Name	Isotope labeling	Concentration
15	Methylated-DNA--protein-cysteine methyltransferase (E.C.2.1.1.63)	[U-13C]	0.8 mM
16	sodium phosphate		50 mM
17	NaCl		500 mM
18	H2O		94 %
19	D2O		5 %

5 D20 Exchange

Instrument

Model Bruker DRX (500 MHz)

Sample #1

Pressure 1 atm, Temperature 303 K, pH 6.2

#	Name	Isotope labeling	Concentration
1	Methylated-DNA--protein-cysteine methyltransferase (E.C.2.1.1.63)	[U-15N]	0.8 mM
2	sodium phosphate		50 mM
3	NaCl		500 mM
4	H2O		95 %
5	D2O		5 %

Sample #2

Pressure 1 atm, Temperature 303 K, pH 6.2

#	Name	Isotope labeling	Concentration
6	Methylated-DNA--protein-cysteine methyltransferase (E.C.2.1.1.63)	[U-13C; U-15N]	0.8 mM
7	sodium phosphate		50 mM
8	NaCl		500 mM
9	H2O		95 %
10	D2O		5 %

Sample #3

Pressure 1 atm, Temperature 303 K, pH 6.2

#	Name	Isotope labeling	Concentration
11	Methylated-DNA--protein-cysteine methyltransferase (E.C.2.1.1.63)	[U-15N]	0.8 mM
12	sodium phosphate		50 mM
13	NaCl		500 mM
14	D2O		100 %

Sample #4

Pressure 1 atm, Temperature 303 K, pH 6.2

#	Name	Isotope labeling	Concentration
15	Methylated-DNA--protein-cysteine methyltransferase (E.C.2.1.1.63)	[U-13C]	0.8 mM
16	sodium phosphate		50 mM
17	NaCl		500 mM
18	H2O		94 %
19	D2O		5 %

6 3d 13C Separated NOESY

Instrument

Model Bruker DRX (500 MHz)

Sample #1

Pressure 1 atm, Temperature 303 K, pH 6.2

#	Name	Isotope labeling	Concentration
1	Methylated-DNA--protein-cysteine methyltransferase (E.C.2.1.1.63)	[U-15N]	0.8 mM
2	sodium phosphate		50 mM
3	NaCl		500 mM
4	H2O		95 %
5	D2O		5 %

Sample #2

Pressure 1 atm, Temperature 303 K, pH 6.2

#	Name	Isotope labeling	Concentration
6	Methylated-DNA--protein-cysteine methyltransferase (E.C.2.1.1.63)	[U-13C; U-15N]	0.8 mM
7	sodium phosphate		50 mM
8	NaCl		500 mM
9	H2O		95 %
10	D2O		5 %

Sample #3

Pressure 1 atm, Temperature 303 K, pH 6.2

#	Name	Isotope labeling	Concentration
11	Methylated-DNA--protein-cysteine methyltransferase (E.C.2.1.1.63)	[U-15N]	0.8 mM
12	sodium phosphate		50 mM
13	NaCl		500 mM
14	D2O		100 %

Sample #4

Pressure 1 atm, Temperature 303 K, pH 6.2

#	Name	Isotope labeling	Concentration
15	Methylated-DNA--protein-cysteine methyltransferase (E.C.2.1.1.63)	[U-13C]	0.8 mM
16	sodium phosphate		50 mM
17	NaCl		500 mM
18	H2O		94 %
19	D2O		5 %

nullKeywords DNA Methyltransferase, DNA Repair, NMR, protein structure

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Found 1 Document (2.003 seconds)

BMRB: 7122

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Chemical shift reference

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Chemical shift reference

Entries sharing articles Swiss-Prot: 1 entries Detail

Related entities 1. Methylated-DNA--protein-cysteine methyltransferase (E.C.2.1.1.63), : 1 : 2 : 7 entities Detail

Experiments performed 6 experiments Detail

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