BMRBj - BMREntryMaster

Found 1 Document (0.638 seconds)

BMRB: 18703

2LXY

Backbone, sidechain and ligand chemical shift assignments for 2-mercaptophenol-alpha3C

Authors

Tommos, C., Valentine, K.G., Martinez-Rivera, M.C., Liang, L., Moorman, V.R.

Assembly

2-mercaptophenol-alpha3C

Entity

1. 2-mercaptophenol-alpha3C (polymer, Thiol state: all disulfide bound), 67 monomers, 7460.679 Da Detail

GSRVKALEEK VKALEEKVKA LGGGGRIEEL KKKCEELKKK IEELGGGGEV KKVEEEVKKL EEEIKKL

2. 2-MERCAPTOPHENOL (non-polymer, Thiol state: not present), 126.176 Da

Total weight

7586.855 Da

Max. entity weight

7460.679 Da

Entity Connection

disulfide 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS34:SG	2:HTS1:S1

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.0 %, Completeness: 94.7 %, Completeness (bb): 95.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	94.7 % (774 of 817)	94.6 % (417 of 441)	94.8 % (293 of 309)	95.5 % (64 of 67)
Backbone	95.8 % (385 of 402)	94.4 % (135 of 143)	96.9 % (186 of 192)	95.5 % (64 of 67)
Sidechain	94.3 % (446 of 473)	94.6 % (282 of 298)	93.7 % (164 of 175)
Methyl	100.0 % (74 of 74)	100.0 % (37 of 37)	100.0 % (37 of 37)

1. 2-mercaptophenol-alpha3C

GSRVKALEEK VKALEEKVKA LGGGGRIEEL KKKCEELKKK IEELGGGGEV KKVEEEVKKL EEEIKKL

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5

#	Name	Isotope labeling	Concentration
1	2-mercaptophenol-alpha3C	[U-100% 13C; U-100% 15N]	0.8 mM
2	sodium acetate	[U-100% 2H]	30 mM
3	potassium chloride	natural abundance	30 mM
4	DSS	natural abundance	0.25 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

Sample #2

Solvent system 99.99% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5

#	Name	Isotope labeling	Concentration
7	2-mercaptophenol-alpha3C	[U-100% 13C; U-100% 15N]	0.8 mM
8	sodium acetate	[U-100% 2H]	30 mM
9	potassium chloride	natural abundance	30 mM
10	DSS	natural abundance	0.25 mM
11	D2O	natural abundance	99.99 %

Sample #3

Solvent system 99.99% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5

#	Name	Isotope labeling	Concentration
12	2-mercaptophenol-alpha3C	[U-10% 13C; U-100% 15N]	0.8 mM
13	sodium acetate	[U-100% 2H]	30 mM
14	potassium chloride	natural abundance	30 mM
15	DSS	natural abundance	0.25 mM
16	D2O	natural abundance	99.99 %

Sample #4

Solvent system 99.99% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5

#	Name	Isotope labeling	Concentration
17	2-mercaptophenol-alpha3C	natural abundance	0.8 mM
18	sodium acetate	[U-100% 2H]	30 mM
19	potassium chloride	natural abundance	30 mM
20	DSS	natural abundance	0.25 mM
21	D2O	natural abundance	99.99 %

Protein Blocks Logo

Calculated from 32 models in PDB: 2LXY, Strand ID: A Detail

Release date

2013-02-11

Citation 1

Reversible phenol oxidation and reduction in the structurally well-defined 2-Mercaptophenol-α₃C protein
Tommos, C., Valentine, K.G., Martinez-Rivera, M.C., Liang, L., Moorman, V.R.
Biochemistry (2013), 52, 1409-1418, PubMed 23373469 , DOI 10.1021/bi301613p , Abstract

Show more 5 citaions

Citation 2

Reversible voltammograms and a Pourbaix diagram for a protein tyrosine radical
Berry, B.W., Martinez-Rivera, M.C., Tommos, C.
Proc. Natl. Acad. Sci. U. S. A. (2012), 109, 9739-9743, PubMed 22675121 , DOI 10.1073/pnas.1112057109 , Abstract

Citation 3

Electrochemical and structural properties of a protein system designed to generate tyrosine Pourbaix diagrams
Martinez-Rivera, M.C., Berry, B.W., Valentine, K.G., Westerlund, K., Hay, S., Tommos, C.
J. Am. Chem. Soc. (2011), 133, 17786-17795, PubMed 22011192 , DOI 10.1021/ja206876h , Abstract

Citation 4

Moving a phenol hydroxyl group from the surface to the interior of a protein: effects on the phenol potential and pK(A)
Hay, S., Westerlund, K., Tommos, C.
Biochemistry (2005), 44, 11891-11902, PubMed 16128591 , DOI 10.1021/bi050901q , Abstract

Citation 5

Structure of a de novo designed protein model of radical enzymes
Dai, Q., Tommos, C., Fuentes, E.J., Blomberg, M.R., Dutton, P., Wand, A.
J. Am. Chem. Soc. (2002), 124, 10952-10953, PubMed 12224922 , Abstract

Citation 6

De novo proteins as models of radical enzymes
Tommos, C., Skalicky, J.J., Pilloud, D.L., Wand, A., Dutton, P.
Biochemistry (1999), 38, 9495-9507, PubMed 10413527 , DOI 10.1021/bi990609g , Abstract

Hide non-primary 5 citaions

Related entities 1. 2-mercaptophenol-alpha3C, : 1 : 1 : 2 : 37 entities Detail

Experiments performed 14 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5

#	Name	Isotope labeling	Concentration
1	2-mercaptophenol-alpha3C	[U-100% 13C; U-100% 15N]	0.8 mM
2	sodium acetate	[U-100% 2H]	30 mM
3	potassium chloride	natural abundance	30 mM
4	DSS	natural abundance	0.25 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

2 2D 1H-13C HSQC

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 99.99% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5

#	Name	Isotope labeling	Concentration
7	2-mercaptophenol-alpha3C	[U-100% 13C; U-100% 15N]	0.8 mM
8	sodium acetate	[U-100% 2H]	30 mM
9	potassium chloride	natural abundance	30 mM
10	DSS	natural abundance	0.25 mM
11	D2O	natural abundance	99.99 %

3 3D HNCO

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5

#	Name	Isotope labeling	Concentration
1	2-mercaptophenol-alpha3C	[U-100% 13C; U-100% 15N]	0.8 mM
2	sodium acetate	[U-100% 2H]	30 mM
3	potassium chloride	natural abundance	30 mM
4	DSS	natural abundance	0.25 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

4 3D HNHA

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5

#	Name	Isotope labeling	Concentration
1	2-mercaptophenol-alpha3C	[U-100% 13C; U-100% 15N]	0.8 mM
2	sodium acetate	[U-100% 2H]	30 mM
3	potassium chloride	natural abundance	30 mM
4	DSS	natural abundance	0.25 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

5 3D CBCA(CO)NH

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5

#	Name	Isotope labeling	Concentration
1	2-mercaptophenol-alpha3C	[U-100% 13C; U-100% 15N]	0.8 mM
2	sodium acetate	[U-100% 2H]	30 mM
3	potassium chloride	natural abundance	30 mM
4	DSS	natural abundance	0.25 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

6 3D HNCACB

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5

#	Name	Isotope labeling	Concentration
1	2-mercaptophenol-alpha3C	[U-100% 13C; U-100% 15N]	0.8 mM
2	sodium acetate	[U-100% 2H]	30 mM
3	potassium chloride	natural abundance	30 mM
4	DSS	natural abundance	0.25 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

7 3D H(CC)(CO)NH TOCSY

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5

#	Name	Isotope labeling	Concentration
1	2-mercaptophenol-alpha3C	[U-100% 13C; U-100% 15N]	0.8 mM
2	sodium acetate	[U-100% 2H]	30 mM
3	potassium chloride	natural abundance	30 mM
4	DSS	natural abundance	0.25 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

8 3D CC(CO)NH TOCSY

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5

#	Name	Isotope labeling	Concentration
1	2-mercaptophenol-alpha3C	[U-100% 13C; U-100% 15N]	0.8 mM
2	sodium acetate	[U-100% 2H]	30 mM
3	potassium chloride	natural abundance	30 mM
4	DSS	natural abundance	0.25 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

9 3D HCCH-TOCSY

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 99.99% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5

#	Name	Isotope labeling	Concentration
7	2-mercaptophenol-alpha3C	[U-100% 13C; U-100% 15N]	0.8 mM
8	sodium acetate	[U-100% 2H]	30 mM
9	potassium chloride	natural abundance	30 mM
10	DSS	natural abundance	0.25 mM
11	D2O	natural abundance	99.99 %

10 3D 1H-13C NOESY

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 99.99% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5

#	Name	Isotope labeling	Concentration
7	2-mercaptophenol-alpha3C	[U-100% 13C; U-100% 15N]	0.8 mM
8	sodium acetate	[U-100% 2H]	30 mM
9	potassium chloride	natural abundance	30 mM
10	DSS	natural abundance	0.25 mM
11	D2O	natural abundance	99.99 %

11 3D 1H-15N NOESY

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5

#	Name	Isotope labeling	Concentration
1	2-mercaptophenol-alpha3C	[U-100% 13C; U-100% 15N]	0.8 mM
2	sodium acetate	[U-100% 2H]	30 mM
3	potassium chloride	natural abundance	30 mM
4	DSS	natural abundance	0.25 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

12 2D 1H-1H NOESY

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 99.99% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5

#	Name	Isotope labeling	Concentration
17	2-mercaptophenol-alpha3C	natural abundance	0.8 mM
18	sodium acetate	[U-100% 2H]	30 mM
19	potassium chloride	natural abundance	30 mM
20	DSS	natural abundance	0.25 mM
21	D2O	natural abundance	99.99 %

13 4D 1H-13C NOESY

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 99.99% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5

#	Name	Isotope labeling	Concentration
7	2-mercaptophenol-alpha3C	[U-100% 13C; U-100% 15N]	0.8 mM
8	sodium acetate	[U-100% 2H]	30 mM
9	potassium chloride	natural abundance	30 mM
10	DSS	natural abundance	0.25 mM
11	D2O	natural abundance	99.99 %

14 2D 1H-13C HSQC

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 99.99% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5

#	Name	Isotope labeling	Concentration
12	2-mercaptophenol-alpha3C	[U-10% 13C; U-100% 15N]	0.8 mM
13	sodium acetate	[U-100% 2H]	30 mM
14	potassium chloride	natural abundance	30 mM
15	DSS	natural abundance	0.25 mM
16	D2O	natural abundance	99.99 %

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_18703_2lxy.nef
Input source #2: Coordindates	2lxy.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:34:CYS:SG	2:1:HTS:S1	unknown	unknown	n/a

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
B	1	HTS	2-MERCAPTOPHENOL	Assigned chemical shifts

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10--------20--------30--------40--------50--------60-------
GSRVKALEEKVKALEEKVKALGGGGRIEELKKKCEELKKKIEELGGGGEVKKVEEEVKKLEEEIKKL
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GSRVKALEEKVKALEEKVKALGGGGRIEELKKKCEELKKKIEELGGGGEVKKVEEEVKKLEEEIKKL

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	67	0	0	100.0

Content subtype: combined_18703_2lxy.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	1		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	788		97.0 (chain: A, length: 67), 100.0 (chain: B, length: 1)
1	Distance restraints	CNS/XPLOR_distance_constraints_4	Warning	1178 (1)	noe	97.0 (chain: A, length: 67)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 67, Sequence coverage: 97.0%
  - Entity_assembly_ID: B, Chain length: 1, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 431
  - ¹³C chemical shifts: 293
  - ¹⁵N chemical shifts: 64
- Completeness of assignments
  - Entity_assemble_ID: A
  - Entity_assemble_ID: B
- Redox state of CYS
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	441	426	96.6
¹³C chemical shifts	309	293	94.8
¹⁵N chemical shifts	69	64	92.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	143	137	95.8
¹³C chemical shifts	134	129	96.3
¹⁵N chemical shifts	67	64	95.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	298	289	97.0
¹³C chemical shifts	175	164	93.7
¹⁵N chemical shifts	2	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	37	37	100.0
¹³C chemical shifts	37	37	100.0

Comp_index_ID	Comp_ID
1	HTS

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_4
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 67, Sequence coverage: 97.0%
- Total number of restraints: 1178
- Weight of restraints: 1.0 (1178)
- Potential type of restraints: square-well-parabolic (1178)
- Range of distance target values: 2.35, 3.85 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
  - Chain_ID: B
    None
- Distance restraints on contact map

Keywords de novo protein, phenol oxidation-reduction, proton-coupled electron transfer, redox protein, three-helix bundle

Search

Query history

Resources

Search for primary databases

Search for subsidiary databases

Display

Hits per page

Statistics

Query Changes will take effect after "OK" button is selected.

Maximum hits

Default conjunction operator

Omni-box

Search filter

Sequence search (BLAST)

E-value

Query sequence coverage

Miscellaneous

The number of previewed publications

Completeness of assigned chemical shift

Sequence chart about top aligned regions

Sequence chart about interacting regions

Hit context with highlight

Link destinations for BMRB, PDB and EMDB

Found 1 Document (0.638 seconds)

BMRB: 18703

Sample #1

Sample #2

Sample #3

Sample #4

Related entities 1. 2-mercaptophenol-alpha3C, : 1 : 1 : 2 : 37 entities Detail

Experiments performed 14 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 3 contents Detail