BMRBj - BMREntryMaster

Found 1 Document (2.114 seconds)

BMRB: 15355

2PPH

solution structure of human MEKK3 PB1 domain

Authors

Hu, Q., Zhang, J., Wu, J., Shi, Y.

Assembly

Mitogen-activated protein kinase kinase kinase 3

Entity

1. Mitogen-activated protein kinase kinase kinase 3 (polymer, Thiol state: not present), 94 monomers, 11164.52 Da Detail

MQSDVRIKFE HNGERRIIAF SRPVKYEDVE HKVTTVFGQP LDLHYMNNEL SILLKNQDDL DKAIDILDRS SSMKSLRILL LSQDRNLEHH HHHH

Formula weight

11164.52 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 90.4 %, Completeness: 83.0 %, Completeness (bb): 88.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	83.0 % (948 of 1142)	85.3 % (511 of 599)	78.5 % (347 of 442)	89.1 % (90 of 101)
Backbone	88.0 % (493 of 560)	88.8 % (167 of 188)	87.1 % (244 of 280)	89.1 % (82 of 92)
Sidechain	79.7 % (537 of 674)	83.7 % (344 of 411)	72.8 % (185 of 254)	88.9 % (8 of 9)
Aromatic	23.2 % (19 of 82)	46.3 % (19 of 41)	0.0 % (0 of 41)
Methyl	90.4 % (94 of 104)	90.4 % (47 of 52)	90.4 % (47 of 52)

1. Mitogen-activated protein kinase kinase kinase 3

MQSDVRIKFE HNGERRIIAF SRPVKYEDVE HKVTTVFGQP LDLHYMNNEL SILLKNQDDL DKAIDILDRS SSMKSLRILL LSQDRNLEHH HHHH

Show sample condition

Sample

Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 0.5mM 15N,13C-labeled MEKK3 PB1 50mM phosphate buffer (pH 6.0), 1mM EDTA,10%(v/v) D2O

#	Name	Isotope labeling	Concentration
1	Mitogen-activated protein kinase kinase kinase 3	[U-100% 13C; U-100% 15N]	0.5 mM
2	phosphate buffer		50 mM
3	EDTA		50 mM
4	H2O		90 %
5	D2O		10 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.773 ppm	internal	indirect	0.25144
¹H	water	protons	4.773 ppm	internal	direct	1.0
¹⁵N	water	protons	4.773 ppm	internal	indirect	0.10133

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	water	protons	4.773 ppm	internal	indirect	0.25144
¹H	water	protons	4.773 ppm	internal	direct	1.0
¹⁵N	water	protons	4.773 ppm	internal	indirect	0.10133

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	water	protons	4.773 ppm	internal	indirect	0.25144
¹H	water	protons	4.773 ppm	internal	direct	1.0
¹⁵N	water	protons	4.773 ppm	internal	indirect	0.10133

Referencing offset: 0.0 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.773 ppm	internal	indirect	0.25144
¹H	water	protons	4.773 ppm	internal	direct	1.0
¹⁵N	water	protons	4.773 ppm	internal	indirect	0.10133

Referencing offset: 0.2 ppm, Outliers: 1 Detail

Release date

2008-02-28

Citation

Insight into the binding properties of MEKK3 PB1 to MEK5 PB1 from its solution structure
Hu, Q., Shen, W., Huang, H., Liu, J., Zhang, J., Huang, X., Wu, J., Shi, Y.
Biochemistry (2007), 46, 13478-13489, PubMed 17985933 , DOI 10.1021/bi701341n , Abstract

Related entities 1. Mitogen-activated protein kinase kinase kinase 3, : 1 : 1 : 5 : 18 entities Detail

Interaction partners 1. Mitogen-activated protein kinase kinase kinase 3, : 180 interactors Detail

More details for 180 interactors identified by 14 citations

Experiments performed 11 experiments Detail

1 3D_13C-separated_NOESY

Instrument

Bruker DMX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 0.5mM 15N,13C-labeled MEKK3 PB1 50mM phosphate buffer (pH 6.0), 1mM EDTA,10%(v/v) D2O

#	Name	Isotope labeling	Concentration
1	Mitogen-activated protein kinase kinase kinase 3	[U-100% 13C; U-100% 15N]	0.5 mM
2	phosphate buffer		50 mM
3	EDTA		50 mM
4	H2O		90 %
5	D2O		10 %

2 3D_15N-separated_NOESY

Instrument

Bruker DMX - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Mitogen-activated protein kinase kinase kinase 3	[U-100% 13C; U-100% 15N]	0.5 mM
2	phosphate buffer		50 mM
3	EDTA		50 mM
4	H2O		90 %
5	D2O		10 %

3 2D 1H-15N HSQC

Instrument

Bruker DMX - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Mitogen-activated protein kinase kinase kinase 3	[U-100% 13C; U-100% 15N]	0.5 mM
2	phosphate buffer		50 mM
3	EDTA		50 mM
4	H2O		90 %
5	D2O		10 %

4 3D CBCA(CO)NH

Instrument

Bruker DMX - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Mitogen-activated protein kinase kinase kinase 3	[U-100% 13C; U-100% 15N]	0.5 mM
2	phosphate buffer		50 mM
3	EDTA		50 mM
4	H2O		90 %
5	D2O		10 %

5 3D C(CO)NH

Instrument

Bruker DMX - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Mitogen-activated protein kinase kinase kinase 3	[U-100% 13C; U-100% 15N]	0.5 mM
2	phosphate buffer		50 mM
3	EDTA		50 mM
4	H2O		90 %
5	D2O		10 %

6 3D HNCO

Instrument

Bruker DMX - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Mitogen-activated protein kinase kinase kinase 3	[U-100% 13C; U-100% 15N]	0.5 mM
2	phosphate buffer		50 mM
3	EDTA		50 mM
4	H2O		90 %
5	D2O		10 %

7 3D HBHA(CO)NH

Instrument

Bruker DMX - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Mitogen-activated protein kinase kinase kinase 3	[U-100% 13C; U-100% 15N]	0.5 mM
2	phosphate buffer		50 mM
3	EDTA		50 mM
4	H2O		90 %
5	D2O		10 %

8 3D HCCH-COSY

Instrument

Bruker DMX - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Mitogen-activated protein kinase kinase kinase 3	[U-100% 13C; U-100% 15N]	0.5 mM
2	phosphate buffer		50 mM
3	EDTA		50 mM
4	H2O		90 %
5	D2O		10 %

9 3D HCCH-TOCSY

Instrument

Bruker DMX - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Mitogen-activated protein kinase kinase kinase 3	[U-100% 13C; U-100% 15N]	0.5 mM
2	phosphate buffer		50 mM
3	EDTA		50 mM
4	H2O		90 %
5	D2O		10 %

10 3D H(CCO)NH

Instrument

Bruker DMX - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Mitogen-activated protein kinase kinase kinase 3	[U-100% 13C; U-100% 15N]	0.5 mM
2	phosphate buffer		50 mM
3	EDTA		50 mM
4	H2O		90 %
5	D2O		10 %

11 3D HCACO

Instrument

Bruker DMX - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Mitogen-activated protein kinase kinase kinase 3	[U-100% 13C; U-100% 15N]	0.5 mM
2	phosphate buffer		50 mM
3	EDTA		50 mM
4	H2O		90 %
5	D2O		10 %

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr15355_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

None

Content subtype: bmr15355_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1054		90.4 (chain: 1, length: 94)
1	Chemical shift references	chemical_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 94, Sequence coverage: 90.4%
- Total number of assignments
  - ¹H chemical shifts: 617
  - ¹³C chemical shifts: 345
  - ¹⁵N chemical shifts: 92
- Completeness of assignments
  - Entity_assemble_ID: 1
- Peptide bond of PRO
- 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: 1

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
3	SER	HG	4.778
11	HIS	HD1	9.046
72	SER	HG	4.778

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	599	516	86.1
¹³C chemical shifts	442	345	78.1
¹⁵N chemical shifts	108	92	85.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	188	169	89.9
¹³C chemical shifts	188	161	85.6
¹⁵N chemical shifts	92	82	89.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	411	347	84.4
¹³C chemical shifts	254	184	72.4
¹⁵N chemical shifts	16	10	62.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	55	49	89.1
¹³C chemical shifts	55	47	85.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	41	19	46.3
¹³C chemical shifts	41	0	0.0

Keywords kinase signaling domain

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Found 1 Document (2.114 seconds)

BMRB: 15355

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Mitogen-activated protein kinase kinase kinase 3, : 1 : 1 : 5 : 18 entities Detail

Interaction partners 1. Mitogen-activated protein kinase kinase kinase 3, : 180 interactors Detail

Experiments performed 11 experiments Detail

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Chemical shift validation 3 contents Detail