BMRBj - BMREntryMaster

Found 1 Document (1.422 seconds)

BMRB: 5895

1QLK

1H, 13C, and 15N resonance assignments for Zn2+ and Ca2+ bound S100B

Authors

Wilder, P.T., Baldisseri, D.M., Udan, R., Vallely, K.M., Weber, D.J.

Assembly

S100B

Entity

1. S100B (polymer, Thiol state: all free), 92 monomers, 10743.93 × 2 Da Detail

MSELEKAMVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE QEVVDKVMET LDEDGDGECD FQEFMAFVSM VTTACHEFFE HE

2. CA (non-polymer), 40.078 × 4 Da
3. ZN (non-polymer), 65.409 × 2 Da

Total weight

21778.99 Da

Max. entity weight

10743.93 Da

Source organism

Rattus norvegicus

Exptl. method

NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.8 %, Completeness: 64.7 %, Completeness (bb): 93.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	64.7 % (706 of 1091)	63.0 % (357 of 567)	60.2 % (257 of 427)	94.8 % (92 of 97)
Backbone	93.5 % (516 of 552)	93.6 % (176 of 188)	93.0 % (253 of 272)	94.6 % (87 of 92)
Sidechain	43.1 % (270 of 627)	47.8 % (181 of 379)	34.6 % (84 of 243)	100.0 % (5 of 5)
Aromatic	0.0 % (0 of 98)	0.0 % (0 of 49)	0.0 % (0 of 49)
Methyl	31.4 % (27 of 86)	48.8 % (21 of 43)	14.0 % (6 of 43)

1. S100B

MSELEKAMVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE QEVVDKVMET LDEDGDGECD FQEFMAFVSM VTTACHEFFE HE

Show sample condition

Sample #1

Temperature 310 (±1) K, pH 7.2 (±0.1)

#	Name	Isotope labeling	Concentration
1	S100B	[U-15N]	3.0 mM
2	CaCl2		10 mM
3	Zinc acetate		3 mM
4	TES		10 mM
5	NaCl		15 mM
6	Sodium azide		0.34 mM
7	D2O		10 %

Sample #2

Temperature 310 (±1) K, pH 7.2 (±0.1)

#	Name	Isotope labeling	Concentration
8	S100B	[U-13C; U-15N]	3.0 mM
9	CaCl2		10 mM
10	Zinc acetate		3 mM
11	TES		10 mM
12	NaCl		15 mM
13	Sodium azide		0.34 mM
14	D2O		10 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹H	TSP	methyl	external	direct	1.0
¹³C	TSP	methyl	external	indirect	0.2514495
¹⁵N	TSP	methyl	external	indirect	0.1013291

Referencing offset: -0.22 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹H	TSP	methyl	external	direct	1.0
¹³C	TSP	methyl	external	indirect	0.2514495
¹⁵N	TSP	methyl	external	indirect	0.1013291

Referencing offset: -0.22 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹H	TSP	methyl	external	direct	1.0
¹³C	TSP	methyl	external	indirect	0.2514495
¹⁵N	TSP	methyl	external	indirect	0.1013291

Referencing offset: 0.0 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹H	TSP	methyl	external	direct	1.0
¹³C	TSP	methyl	external	indirect	0.2514495
¹⁵N	TSP	methyl	external	indirect	0.1013291

Referencing offset: -0.52 ppm, Outliers: 2 Detail

Release date

2003-12-18

Citation

Location of the Zn(2+)-binding site on S100B as determined by NMR spectroscopy and site-directed mutagenesis
Wilder, P.T., Baldisseri, D.M., Udan, R., Vallely, K.M., Weber, D.J.
Biochemistry (2003), 42, 13410-13421, PubMed 14621986 , DOI 10.1021/bi035334q , Abstract

Related entities 1. S100B, : 1 : 7 : 2 : 1 : 262 entities Detail

Interaction partners 1. S100B, : 3 interactors Detail

More details for 3 interactors identified by 3 citations

Experiments performed 11 experiments Detail

1 2D 1H-15N fast HSQC

Instrument

Model Bruker DMX (600 MHz)

Sample #1

Temperature 310 (±1) K, pH 7.2 (±0.1)

#	Name	Isotope labeling	Concentration
1	S100B	[U-15N]	3.0 mM
2	CaCl2		10 mM
3	Zinc acetate		3 mM
4	TES		10 mM
5	NaCl		15 mM
6	Sodium azide		0.34 mM
7	D2O		10 %

Sample #2

Temperature 310 (±1) K, pH 7.2 (±0.1)

#	Name	Isotope labeling	Concentration
8	S100B	[U-13C; U-15N]	3.0 mM
9	CaCl2		10 mM
10	Zinc acetate		3 mM
11	TES		10 mM
12	NaCl		15 mM
13	Sodium azide		0.34 mM
14	D2O		10 %

2 2D 1H-15N long range HSQC

Instrument

Model Bruker DMX (600 MHz)

Sample #1

Temperature 310 (±1) K, pH 7.2 (±0.1)

#	Name	Isotope labeling	Concentration
1	S100B	[U-15N]	3.0 mM
2	CaCl2		10 mM
3	Zinc acetate		3 mM
4	TES		10 mM
5	NaCl		15 mM
6	Sodium azide		0.34 mM
7	D2O		10 %

Sample #2

Temperature 310 (±1) K, pH 7.2 (±0.1)

#	Name	Isotope labeling	Concentration
8	S100B	[U-13C; U-15N]	3.0 mM
9	CaCl2		10 mM
10	Zinc acetate		3 mM
11	TES		10 mM
12	NaCl		15 mM
13	Sodium azide		0.34 mM
14	D2O		10 %

3 3D 15N-edited NOESY-HSQC

Instrument

Model Bruker DMX (600 MHz)

Sample #1

Temperature 310 (±1) K, pH 7.2 (±0.1)

#	Name	Isotope labeling	Concentration
1	S100B	[U-15N]	3.0 mM
2	CaCl2		10 mM
3	Zinc acetate		3 mM
4	TES		10 mM
5	NaCl		15 mM
6	Sodium azide		0.34 mM
7	D2O		10 %

Sample #2

Temperature 310 (±1) K, pH 7.2 (±0.1)

#	Name	Isotope labeling	Concentration
8	S100B	[U-13C; U-15N]	3.0 mM
9	CaCl2		10 mM
10	Zinc acetate		3 mM
11	TES		10 mM
12	NaCl		15 mM
13	Sodium azide		0.34 mM
14	D2O		10 %

4 3D 15N-edited HOHAHA-HSQC

Instrument

Model Bruker DMX (600 MHz)

Sample #1

Temperature 310 (±1) K, pH 7.2 (±0.1)

#	Name	Isotope labeling	Concentration
1	S100B	[U-15N]	3.0 mM
2	CaCl2		10 mM
3	Zinc acetate		3 mM
4	TES		10 mM
5	NaCl		15 mM
6	Sodium azide		0.34 mM
7	D2O		10 %

Sample #2

Temperature 310 (±1) K, pH 7.2 (±0.1)

#	Name	Isotope labeling	Concentration
8	S100B	[U-13C; U-15N]	3.0 mM
9	CaCl2		10 mM
10	Zinc acetate		3 mM
11	TES		10 mM
12	NaCl		15 mM
13	Sodium azide		0.34 mM
14	D2O		10 %

5 3D 15N,15N-edited HMQC-NOESY-HSQC

Instrument

Model Bruker DMX (600 MHz)

Sample #1

Temperature 310 (±1) K, pH 7.2 (±0.1)

#	Name	Isotope labeling	Concentration
1	S100B	[U-15N]	3.0 mM
2	CaCl2		10 mM
3	Zinc acetate		3 mM
4	TES		10 mM
5	NaCl		15 mM
6	Sodium azide		0.34 mM
7	D2O		10 %

Sample #2

Temperature 310 (±1) K, pH 7.2 (±0.1)

#	Name	Isotope labeling	Concentration
8	S100B	[U-13C; U-15N]	3.0 mM
9	CaCl2		10 mM
10	Zinc acetate		3 mM
11	TES		10 mM
12	NaCl		15 mM
13	Sodium azide		0.34 mM
14	D2O		10 %

6 3D HNHA

Instrument

Model Bruker DMX (600 MHz)

Sample #1

Temperature 310 (±1) K, pH 7.2 (±0.1)

#	Name	Isotope labeling	Concentration
1	S100B	[U-15N]	3.0 mM
2	CaCl2		10 mM
3	Zinc acetate		3 mM
4	TES		10 mM
5	NaCl		15 mM
6	Sodium azide		0.34 mM
7	D2O		10 %

Sample #2

Temperature 310 (±1) K, pH 7.2 (±0.1)

#	Name	Isotope labeling	Concentration
8	S100B	[U-13C; U-15N]	3.0 mM
9	CaCl2		10 mM
10	Zinc acetate		3 mM
11	TES		10 mM
12	NaCl		15 mM
13	Sodium azide		0.34 mM
14	D2O		10 %

7 3D CBCA(CO)NH

Instrument

Model Bruker DMX (600 MHz)

Sample #1

Temperature 310 (±1) K, pH 7.2 (±0.1)

#	Name	Isotope labeling	Concentration
1	S100B	[U-15N]	3.0 mM
2	CaCl2		10 mM
3	Zinc acetate		3 mM
4	TES		10 mM
5	NaCl		15 mM
6	Sodium azide		0.34 mM
7	D2O		10 %

Sample #2

Temperature 310 (±1) K, pH 7.2 (±0.1)

#	Name	Isotope labeling	Concentration
8	S100B	[U-13C; U-15N]	3.0 mM
9	CaCl2		10 mM
10	Zinc acetate		3 mM
11	TES		10 mM
12	NaCl		15 mM
13	Sodium azide		0.34 mM
14	D2O		10 %

8 3D HNCACB

Instrument

Model Bruker DMX (600 MHz)

Sample #1

Temperature 310 (±1) K, pH 7.2 (±0.1)

#	Name	Isotope labeling	Concentration
1	S100B	[U-15N]	3.0 mM
2	CaCl2		10 mM
3	Zinc acetate		3 mM
4	TES		10 mM
5	NaCl		15 mM
6	Sodium azide		0.34 mM
7	D2O		10 %

Sample #2

Temperature 310 (±1) K, pH 7.2 (±0.1)

#	Name	Isotope labeling	Concentration
8	S100B	[U-13C; U-15N]	3.0 mM
9	CaCl2		10 mM
10	Zinc acetate		3 mM
11	TES		10 mM
12	NaCl		15 mM
13	Sodium azide		0.34 mM
14	D2O		10 %

9 3D HNCA

Instrument

Model Bruker DMX (600 MHz)

Sample #1

Temperature 310 (±1) K, pH 7.2 (±0.1)

#	Name	Isotope labeling	Concentration
1	S100B	[U-15N]	3.0 mM
2	CaCl2		10 mM
3	Zinc acetate		3 mM
4	TES		10 mM
5	NaCl		15 mM
6	Sodium azide		0.34 mM
7	D2O		10 %

Sample #2

Temperature 310 (±1) K, pH 7.2 (±0.1)

#	Name	Isotope labeling	Concentration
8	S100B	[U-13C; U-15N]	3.0 mM
9	CaCl2		10 mM
10	Zinc acetate		3 mM
11	TES		10 mM
12	NaCl		15 mM
13	Sodium azide		0.34 mM
14	D2O		10 %

10 3D HNCO

Instrument

Model Bruker DMX (600 MHz)

Sample #1

Temperature 310 (±1) K, pH 7.2 (±0.1)

#	Name	Isotope labeling	Concentration
1	S100B	[U-15N]	3.0 mM
2	CaCl2		10 mM
3	Zinc acetate		3 mM
4	TES		10 mM
5	NaCl		15 mM
6	Sodium azide		0.34 mM
7	D2O		10 %

Sample #2

Temperature 310 (±1) K, pH 7.2 (±0.1)

#	Name	Isotope labeling	Concentration
8	S100B	[U-13C; U-15N]	3.0 mM
9	CaCl2		10 mM
10	Zinc acetate		3 mM
11	TES		10 mM
12	NaCl		15 mM
13	Sodium azide		0.34 mM
14	D2O		10 %

11 4D 13C,15N-edited NOESY-HSQC

Instrument

Model Bruker DMX (600 MHz)

Sample #1

Temperature 310 (±1) K, pH 7.2 (±0.1)

#	Name	Isotope labeling	Concentration
1	S100B	[U-15N]	3.0 mM
2	CaCl2		10 mM
3	Zinc acetate		3 mM
4	TES		10 mM
5	NaCl		15 mM
6	Sodium azide		0.34 mM
7	D2O		10 %

Sample #2

Temperature 310 (±1) K, pH 7.2 (±0.1)

#	Name	Isotope labeling	Concentration
8	S100B	[U-13C; U-15N]	3.0 mM
9	CaCl2		10 mM
10	Zinc acetate		3 mM
11	TES		10 mM
12	NaCl		15 mM
13	Sodium azide		0.34 mM
14	D2O		10 %

Chemical shift validation 5 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr5895_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: bmr5895_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	Chem_Shift_Set_1	Warning	740		97.8 (chain: 1, length: 92)
1	Chemical shift references	chemical_shift_reference	Warning	3		No information

Assigned chemical shifts

Saveframe: Chem_Shift_Set_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 92, Sequence coverage: 97.8%
- Total number of assignments
  - ¹³C chemical shifts: 251
  - ¹H chemical shifts: 398
  - ¹⁵N chemical shifts: 91
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	48	4	8.3
¹H chemical shifts	48	23	47.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	427	251	58.8
¹H chemical shifts	567	352	62.1
¹⁵N chemical shifts	98	91	92.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	184	172	93.5
¹H chemical shifts	188	175	93.1
¹⁵N chemical shifts	92	86	93.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	243	79	32.5
¹H chemical shifts	379	177	46.7
¹⁵N chemical shifts	6	5	83.3

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Found 1 Document (1.422 seconds)

BMRB: 5895

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Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. S100B, : 1 : 7 : 2 : 1 : 262 entities Detail

Interaction partners 1. S100B, : 3 interactors Detail

Experiments performed 11 experiments Detail

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Chemical shift validation 5 contents Detail