BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	83.5 % (953 of 1142)	85.3 % (511 of 599)	79.2 % (350 of 442)	91.1 % (92 of 101)
Backbone	88.4 % (495 of 560)	88.3 % (166 of 188)	87.9 % (246 of 280)	90.2 % (83 of 92)
Sidechain	80.1 % (540 of 674)	83.9 % (345 of 411)	73.2 % (186 of 254)	100.0 % (9 of 9)
Aromatic	25.6 % (21 of 82)	51.2 % (21 of 41)	0.0 % (0 of 41)
Methyl	93.3 % (97 of 104)	92.3 % (48 of 52)	94.2 % (49 of 52)

1. MEKK3 PB1-cis

MQSDVRIKFE HNGERRIIAF SRPVKYEDVE HKVTTVFGQP LDLHYMNNEL SILLKNQDDL DKAIDILDRS SSMKSLRILL LSQDRNLEHH HHHH

Show sample condition

Sample #1

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	MEKK3 PB1-cis	[U-100% 13C; U-100% 15N]	0.5 mM
2	phosphate buffer		50 mM
3	EDTA		1 mM
4	H2O		90 %
5	D2O		10 %

Sample #2

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
6	MEKK3 PB1-cis	[U-100% 15N]	0.8 mM
7	phosphate buffer		50 mM
8	EDTA		1 mM
9	H2O		90 %
10	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: -0.09 ppm, Outliers: 2 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: -0.09 ppm, Outliers: 2 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: -0.01 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: 0.24 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2JRH, Strand ID: A Detail

Release date

2007-10-28

Citation

Insight into the binding properties of MEKK3 PB1 to MEK5 PB1 from its solution structure
Qi, H., Weiqun, S., Hongda, H., Jiangxin, L., Jiahai, Z., Xiaojuan, H., Jihui, W., Yunyu, S.
Biochemistry (2007), 46, 13478-13489, PubMed 17985933 , DOI 10.1021/bi701341n , Abstract

Entries sharing articles BMRB: 1 entries Detail

BMRB: 15355 released on 2008-02-28
Title solution structure of human MEKK3 PB1 domain

Related entities 1. MEKK3 PB1-cis, : 1 : 1 : 5 : 18 entities Detail

Interaction partners 1. MEKK3 PB1-cis, : 180 interactors Detail

More details for 180 interactors identified by 14 citations

Experiments performed 10 experiments Detail

1 2D 1H-15N HSQC

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	MEKK3 PB1-cis	[U-100% 13C; U-100% 15N]	0.5 mM
2	phosphate buffer		50 mM
3	EDTA		1 mM
4	H2O		90 %
5	D2O		10 %

2 3D CBCA(CO)NH

Instrument

Bruker DMX - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	MEKK3 PB1-cis	[U-100% 13C; U-100% 15N]	0.5 mM
2	phosphate buffer		50 mM
3	EDTA		1 mM
4	H2O		90 %
5	D2O		10 %

3 3D C(CO)NH

Instrument

Bruker DMX - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	MEKK3 PB1-cis	[U-100% 13C; U-100% 15N]	0.5 mM
2	phosphate buffer		50 mM
3	EDTA		1 mM
4	H2O		90 %
5	D2O		10 %

4 3D HNCO

Instrument

Bruker DMX - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	MEKK3 PB1-cis	[U-100% 13C; U-100% 15N]	0.5 mM
2	phosphate buffer		50 mM
3	EDTA		1 mM
4	H2O		90 %
5	D2O		10 %

5 3D HBHA(CO)NH

Instrument

Bruker DMX - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	MEKK3 PB1-cis	[U-100% 13C; U-100% 15N]	0.5 mM
2	phosphate buffer		50 mM
3	EDTA		1 mM
4	H2O		90 %
5	D2O		10 %

6 3D H(CCO)NH

Instrument

Bruker DMX - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	MEKK3 PB1-cis	[U-100% 13C; U-100% 15N]	0.5 mM
2	phosphate buffer		50 mM
3	EDTA		1 mM
4	H2O		90 %
5	D2O		10 %

7 3D HCCH-TOCSY

Instrument

Bruker DMX - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	MEKK3 PB1-cis	[U-100% 13C; U-100% 15N]	0.5 mM
2	phosphate buffer		50 mM
3	EDTA		1 mM
4	H2O		90 %
5	D2O		10 %

8 3D HCCH-COSY

Instrument

Bruker DMX - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	MEKK3 PB1-cis	[U-100% 13C; U-100% 15N]	0.5 mM
2	phosphate buffer		50 mM
3	EDTA		1 mM
4	H2O		90 %
5	D2O		10 %

9 3D 1H-15N NOESY

Instrument

Bruker DMX - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	MEKK3 PB1-cis	[U-100% 13C; U-100% 15N]	0.5 mM
2	phosphate buffer		50 mM
3	EDTA		1 mM
4	H2O		90 %
5	D2O		10 %

10 3D 1H-13C NOESY

Instrument

Bruker DMX - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	MEKK3 PB1-cis	[U-100% 13C; U-100% 15N]	0.5 mM
2	phosphate buffer		50 mM
3	EDTA		1 mM
4	H2O		90 %
5	D2O		10 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_15332_2jrh.nef
Input source #2: Coordindates	2jrh.cif
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

Sequence alignments

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

0--------10--------20--------30--------40--------50--------60--------70--------80--------90---
MQSDVRIKFEHNGERRIIAFSRPVKYEDVEHKVTTVFGQPLDLHYMNNELSILLKNQDDLDKAIDILDRSSSMKSLRILLLSQDRNLEHHHHHH
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MQSDVRIKFEHNGERRIIAFSRPVKYEDVEHKVTTVFGQPLDLHYMNNELSILLKNQDDLDKAIDILDRSSSMKSLRILLLSQDRNLEHHHHHH
--------10--------20--------30--------40--------50--------60--------70--------80--------90----

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	94	0	0	100.0

Content subtype: combined_15332_2jrh.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	962		90.4 (chain: A, length: 94)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	1790 (1)	noe	90.4 (chain: A, length: 94)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	Warning	28 (1)	hbond	25.5 (chain: A, length: 94)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	112 (112)	.	76.6 (chain: A, length: 94)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 94, Sequence coverage: 90.4%
- Total number of assignments
  - ¹H chemical shifts: 521
  - ¹³C chemical shifts: 348
  - ¹⁵N chemical shifts: 93
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: A

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
2	SER	HG	4.778
10	HIS	HD1	9.046
71	SER	HG	4.778

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	599	518	86.5
¹³C chemical shifts	442	348	78.7
¹⁵N chemical shifts	108	93	86.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	188	169	89.9
¹³C chemical shifts	188	163	86.7
¹⁵N chemical shifts	92	82	89.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	411	349	84.9
¹³C chemical shifts	254	185	72.8
¹⁵N chemical shifts	16	11	68.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	55	49	89.1
¹³C chemical shifts	55	48	87.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	41	21	51.2
¹³C chemical shifts	41	0	0.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 94, Sequence coverage: 90.4%
- Total number of restraints: 1789
- Weight of restraints: 1.0 (1789)
- Potential type of restraints: square-well-parabolic (1789)
- Range of distance target values: 2.4, 4.4 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_3
  - Status: Warning
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 94, Sequence coverage: 25.5%
  - Total number of restraints: 28
  - Weight of restraints: 1.0 (28)
  - Potential type of restraints: square-well-parabolic (28)
  - Range of distance target values: 2.05, 3.05 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 94, Sequence coverage: 76.6%
- Total number of restraints: 112
- Total number of restraints per polymer type: 112
- Weight of restraints: 1.0 (112)
- Potential type of restraints: square-well-parabolic (112)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords kinase signaling domain

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BMRB: 15332

Sample #1

Sample #2

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Entries sharing articles BMRB: 1 entries Detail

Related entities 1. MEKK3 PB1-cis, : 1 : 1 : 5 : 18 entities Detail

Interaction partners 1. MEKK3 PB1-cis, : 180 interactors Detail

Experiments performed 10 experiments Detail

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NMR combined restraints 5 contents Detail