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BMRB: 15576

2JXX

Ubiquitin-like domain of NFATC2IP. Northeast Structural Genomics Consortium Target hr5627.

Authors

Doherty, R.S., Dhe-Paganon, S., Fares, C., Lemak, A., Butler, C., Srisailam, S., Karra, M., Yee, A., Edwards, A.M., Weigelt, J., Arrowsmith, C.H.

Assembly

NFATC2IP Ubh monomer

Entity

1. NFATC2IP Ubh monomer (polymer, Thiol state: not present), 97 monomers, 10752.91 Da Detail

MGSSHHHHHH SSGLVPRGST ETSQQLQLRV QGKEKHQTLE VSLSRDSPLK TLMSHYEEAM GLSGRKLSFF FDGTKLSGRE LPADLGMESG DLIEVWG

Formula weight

10752.91 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 83.5 %, Completeness: 77.7 %, Completeness (bb): 77.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	77.7 % (856 of 1101)	80.3 % (461 of 574)	75.2 % (321 of 427)	74.0 % (74 of 100)
Backbone	77.1 % (444 of 576)	79.2 % (160 of 202)	76.4 % (214 of 280)	74.5 % (70 of 94)
Sidechain	78.9 % (482 of 611)	81.2 % (302 of 372)	75.5 % (176 of 233)	66.7 % (4 of 6)
Aromatic	43.9 % (36 of 82)	53.7 % (22 of 41)	32.5 % (13 of 40)	100.0 % (1 of 1)
Methyl	93.0 % (80 of 86)	95.3 % (41 of 43)	90.7 % (39 of 43)

1. NFATC2IP

MGSSHHHHHH SSGLVPRGST ETSQQLQLRV QGKEKHQTLE VSLSRDSPLK TLMSHYEEAM GLSGRKLSFF FDGTKLSGRE LPADLGMESG DLIEVWG

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8

#	Name	Isotope labeling	Concentration
1	NFATC2IP	[U-15N]	0.9 mM
2	NaCl	natural abundance	500 mM
3	Tris-HCl	natural abundance	50 mM
4	Benzamidine	natural abundance	1 mM
5	NaN3	natural abundance	0.01 %
6	ZnSO4	natural abundance	0.01 mM
7	D2O	[U-100% 2H]	10 %
8	H2O		90 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 8

#	Name	Isotope labeling	Concentration
9	NFATC2IP	[U-13C; U-15N]	0.9 mM
10	NaCl	natural abundance	500 mM
11	Tris-HCl	natural abundance	50 mM
12	Benzamidine	natural abundance	1 mM
13	NaN3	natural abundance	0.01 %
14	ZnSO4	natural abundance	0.01 mM
15	D2O	[U-100% 2H]	100 %

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8

#	Name	Isotope labeling	Concentration
16	NFATC2IP	[U-13C; U-15N]	0.9 mM
17	NaCl	natural abundance	500 mM
18	Tris-HCl	natural abundance	50 mM
19	Benzamidine	natural abundance	1 mM
20	NaN3	natural abundance	0.01 %
21	ZnSO4	natural abundance	0.01 mM
22	D2O	[U-100% 2H]	10 %
23	H2O		90 %

Sample #4

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8

#	Name	Isotope labeling	Concentration
24	NFATC2IP	[U-13C; U-15N]	0.9 mM
25	NaCl	natural abundance	500 mM
26	Tris-HCl	natural abundance	50 mM
27	Benzamidine	natural abundance	1 mM
28	NaN3	natural abundance	0.01 %
29	ZnSO4	natural abundance	0.01 mM
30	Pf1 co-solvent Protease free Phage	natural abundance	12 mg/mL
31	D2O	[U-100% 2H]	10 %
32	H2O		90 %

LACS Plot; CA

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

Referencing offset: 0.06 ppm, Outliers: 4 Detail

LACS Plot; CB

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

Referencing offset: 0.06 ppm, Outliers: 4 Detail

LACS Plot; HA

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

Referencing offset: -0.06 ppm, Outliers: 2 Detail

LACS Plot; CO

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

Referencing offset: 0.22 ppm, Outliers: 1 Detail

Protein Blocks Logo

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

Release date

2007-12-10

Citation

Solution structure of Ubiquitin-like domain of NFATC2IP
Doherty, R.S., Dhe-Paganon, S., Fares, C., Lemak, A., Butler, C., Srisailam, S., Karra, M., Yee, A., Weigelt, J., Edwards, A.M., Arrowsmith, C.H.

Related entities 1. NFATC2IP Ubh monomer, : 1 : 64 entities Detail

Interaction partners 1. NFATC2IP Ubh monomer, : 4 interactors Detail

More details for 4 interactors identified by 4 citations

Experiments performed 15 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8

#	Name	Isotope labeling	Concentration
1	NFATC2IP	[U-15N]	0.9 mM
2	NaCl	natural abundance	500 mM
3	Tris-HCl	natural abundance	50 mM
4	Benzamidine	natural abundance	1 mM
5	NaN3	natural abundance	0.01 %
6	ZnSO4	natural abundance	0.01 mM
7	D2O	[U-100% 2H]	10 %
8	H2O		90 %

2 2D 1H-13C Constant Time HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 8

#	Name	Isotope labeling	Concentration
9	NFATC2IP	[U-13C; U-15N]	0.9 mM
10	NaCl	natural abundance	500 mM
11	Tris-HCl	natural abundance	50 mM
12	Benzamidine	natural abundance	1 mM
13	NaN3	natural abundance	0.01 %
14	ZnSO4	natural abundance	0.01 mM
15	D2O	[U-100% 2H]	100 %

3 3D HNCO

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8

#	Name	Isotope labeling	Concentration
16	NFATC2IP	[U-13C; U-15N]	0.9 mM
17	NaCl	natural abundance	500 mM
18	Tris-HCl	natural abundance	50 mM
19	Benzamidine	natural abundance	1 mM
20	NaN3	natural abundance	0.01 %
21	ZnSO4	natural abundance	0.01 mM
22	D2O	[U-100% 2H]	10 %
23	H2O		90 %

4 3D HNCA

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8

#	Name	Isotope labeling	Concentration
16	NFATC2IP	[U-13C; U-15N]	0.9 mM
17	NaCl	natural abundance	500 mM
18	Tris-HCl	natural abundance	50 mM
19	Benzamidine	natural abundance	1 mM
20	NaN3	natural abundance	0.01 %
21	ZnSO4	natural abundance	0.01 mM
22	D2O	[U-100% 2H]	10 %
23	H2O		90 %

5 3D CBCA(CO)NH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8

#	Name	Isotope labeling	Concentration
16	NFATC2IP	[U-13C; U-15N]	0.9 mM
17	NaCl	natural abundance	500 mM
18	Tris-HCl	natural abundance	50 mM
19	Benzamidine	natural abundance	1 mM
20	NaN3	natural abundance	0.01 %
21	ZnSO4	natural abundance	0.01 mM
22	D2O	[U-100% 2H]	10 %
23	H2O		90 %

6 3D HBHA(CO)NH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8

#	Name	Isotope labeling	Concentration
16	NFATC2IP	[U-13C; U-15N]	0.9 mM
17	NaCl	natural abundance	500 mM
18	Tris-HCl	natural abundance	50 mM
19	Benzamidine	natural abundance	1 mM
20	NaN3	natural abundance	0.01 %
21	ZnSO4	natural abundance	0.01 mM
22	D2O	[U-100% 2H]	10 %
23	H2O		90 %

7 3D 1H-13C NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8

#	Name	Isotope labeling	Concentration
16	NFATC2IP	[U-13C; U-15N]	0.9 mM
17	NaCl	natural abundance	500 mM
18	Tris-HCl	natural abundance	50 mM
19	Benzamidine	natural abundance	1 mM
20	NaN3	natural abundance	0.01 %
21	ZnSO4	natural abundance	0.01 mM
22	D2O	[U-100% 2H]	10 %
23	H2O		90 %

8 3D 1H-13C Aromatic NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8

#	Name	Isotope labeling	Concentration
16	NFATC2IP	[U-13C; U-15N]	0.9 mM
17	NaCl	natural abundance	500 mM
18	Tris-HCl	natural abundance	50 mM
19	Benzamidine	natural abundance	1 mM
20	NaN3	natural abundance	0.01 %
21	ZnSO4	natural abundance	0.01 mM
22	D2O	[U-100% 2H]	10 %
23	H2O		90 %

9 3D (H)CCH-TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 8

#	Name	Isotope labeling	Concentration
9	NFATC2IP	[U-13C; U-15N]	0.9 mM
10	NaCl	natural abundance	500 mM
11	Tris-HCl	natural abundance	50 mM
12	Benzamidine	natural abundance	1 mM
13	NaN3	natural abundance	0.01 %
14	ZnSO4	natural abundance	0.01 mM
15	D2O	[U-100% 2H]	100 %

10 3D H(C)CH-TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 8

#	Name	Isotope labeling	Concentration
9	NFATC2IP	[U-13C; U-15N]	0.9 mM
10	NaCl	natural abundance	500 mM
11	Tris-HCl	natural abundance	50 mM
12	Benzamidine	natural abundance	1 mM
13	NaN3	natural abundance	0.01 %
14	ZnSO4	natural abundance	0.01 mM
15	D2O	[U-100% 2H]	100 %

11 2D 1H-15N HSQC

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8

#	Name	Isotope labeling	Concentration
16	NFATC2IP	[U-13C; U-15N]	0.9 mM
17	NaCl	natural abundance	500 mM
18	Tris-HCl	natural abundance	50 mM
19	Benzamidine	natural abundance	1 mM
20	NaN3	natural abundance	0.01 %
21	ZnSO4	natural abundance	0.01 mM
22	D2O	[U-100% 2H]	10 %
23	H2O		90 %

12 2D 1H-15N IPAP HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8

#	Name	Isotope labeling	Concentration
16	NFATC2IP	[U-13C; U-15N]	0.9 mM
17	NaCl	natural abundance	500 mM
18	Tris-HCl	natural abundance	50 mM
19	Benzamidine	natural abundance	1 mM
20	NaN3	natural abundance	0.01 %
21	ZnSO4	natural abundance	0.01 mM
22	D2O	[U-100% 2H]	10 %
23	H2O		90 %

13 2D 1H-15N IPAP HSQC

Instrument

Bruker Avance - 500 MHz

Sample

State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8

#	Name	Isotope labeling	Concentration
24	NFATC2IP	[U-13C; U-15N]	0.9 mM
25	NaCl	natural abundance	500 mM
26	Tris-HCl	natural abundance	50 mM
27	Benzamidine	natural abundance	1 mM
28	NaN3	natural abundance	0.01 %
29	ZnSO4	natural abundance	0.01 mM
30	Pf1 co-solvent Protease free Phage	natural abundance	12 mg/mL
31	D2O	[U-100% 2H]	10 %
32	H2O		90 %

14 3D 1H-15N NOESY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8

#	Name	Isotope labeling	Concentration
16	NFATC2IP	[U-13C; U-15N]	0.9 mM
17	NaCl	natural abundance	500 mM
18	Tris-HCl	natural abundance	50 mM
19	Benzamidine	natural abundance	1 mM
20	NaN3	natural abundance	0.01 %
21	ZnSO4	natural abundance	0.01 mM
22	D2O	[U-100% 2H]	10 %
23	H2O		90 %

15 3D 1H-13C NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 8

#	Name	Isotope labeling	Concentration
9	NFATC2IP	[U-13C; U-15N]	0.9 mM
10	NaCl	natural abundance	500 mM
11	Tris-HCl	natural abundance	50 mM
12	Benzamidine	natural abundance	1 mM
13	NaN3	natural abundance	0.01 %
14	ZnSO4	natural abundance	0.01 mM
15	D2O	[U-100% 2H]	100 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints	combined_15576_2jxx.nef
Input source #2: Coordindates	2jxx.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

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------
MGSSHHHHHHSSGLVPRGSTETSQQLQLRVQGKEKHQTLEVSLSRDSPLKTLMSHYEEAMGLSGRKLSFFFDGTKLSGRELPADLGMESGDLIEVWG
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MGSSHHHHHHSSGLVPRGSTETSQQLQLRVQGKEKHQTLEVSLSRDSPLKTLMSHYEEAMGLSGRKLSFFFDGTKLSGRELPADLGMESGDLIEVWG

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	97	0	0	100.0

Content subtype: combined_15576_2jxx.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	813		77.3 (chain: A, length: 97)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	2939 (1)	noe	77.3 (chain: A, length: 97)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_7	OK	112 (112)	.	73.2 (chain: A, length: 97)
1	RDC restraints	CNS/XPLOR_dipolar_coupling_3	OK	52 (52)	.	53.6 (chain: A, length: 97)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 97, Sequence coverage: 77.3%
- Total number of assignments
  - ¹H chemical shifts: 430
  - ¹³C chemical shifts: 312
  - ¹⁵N chemical shifts: 71
- Completeness of assignments
  - Entity_assemble_ID: A
- Peptide bond of PRO
- Tautomeric state of HIS
- 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	574	430	74.9
¹³C chemical shifts	427	312	73.1
¹⁵N chemical shifts	105	71	67.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	202	148	73.3
¹³C chemical shifts	194	140	72.2
¹⁵N chemical shifts	94	67	71.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	372	282	75.8
¹³C chemical shifts	233	172	73.8
¹⁵N chemical shifts	11	4	36.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	47	41	87.2
¹³C chemical shifts	47	41	87.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	41	20	48.8
¹³C chemical shifts	40	13	32.5
¹⁵N chemical shifts	1	1	100.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 97, Sequence coverage: 77.3%
- Total number of restraints: 2939
- Weight of restraints: 1.0 (2939)
- Potential type of restraints: square-well-parabolic (2939)
- Range of distance target values: 2.25, 3.9 (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

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_7
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 97, Sequence coverage: 73.2%
- 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

RDC restraints

Saveframe: CNS/XPLOR_dipolar_coupling_3

Status: OK
Experiment type: .

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 97, Sequence coverage: 53.6%

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------
MGSSHHHHHHSSGLVPRGSTETSQQLQLRVQGKEKHQTLEVSLSRDSPLKTLMSHYEEAMGLSGRKLSFFFDGTKLSGRELPADLGMESGDLIEVWG
                         |||||||||   |||||||||| ||||||||||||||      ||||| |  |  | |||  ||||||||  
.........................LQLRVQGKE...TLEVSLSRDS.LKTLMSHYEEAMGL......FFFDG.K..G..L.ADL..ESGDLIEV  
--------10--------20--------30--------40--------50--------60--------70--------80--------90-----

Total number of restraints: 52
Potential type of restraints: undefined (52)
Range of observed RDC values: 100.0, -100.0 (Hz)
RDC restraints per residue
- Chain_ID: A
  None

Keywords NFAT complex, Nuclear factor of activated T-cells, cytoplasmic 2-interacting protein, ubiquitin like homologue

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Found 1 Document (0.909 seconds)

BMRB: 15576

Sample #1

Sample #2

Sample #3

Sample #4

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. NFATC2IP Ubh monomer, : 1 : 64 entities Detail

Interaction partners 1. NFATC2IP Ubh monomer, : 4 interactors Detail

Experiments performed 15 experiments Detail

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NMR combined restraints 5 contents Detail