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BMRB: 5377

1UWO

Assignments of 1H, 13C and 15N resonances of human Ca2+-S100B in complex with the TRTK-12 peptide

Authors

McClintock, K.A., Shaw, G.S.

Assembly

Ca(2+)S100B-TRTK-12 peptide complex

Entity

1. S100B (polymer, Thiol state: all free), 91 monomers, 10581.72 × 2 Da Detail

SELEKAMVAL IDVFHQYSGR EGDKHKLKKS ELKELINNEL SHFLEEIKEQ EVVDKVMETL DNDGDGECDF QEFMAFVAMV TTACHEFFEH E

2. TRTK-12 (polymer, Thiol state: not present), 14 monomers, 1498.749 × 2 Da Detail

XTRTKIDWNK ILSX

3. CA (non-polymer), 40.078 × 4 Da

Total weight

24321.25 Da

Max. entity weight

10581.72 Da

Entity Connection

na 24 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	na	sing	1:SER18:OG	3:CA1:CA
2	na	sing	1:GLU21:OE2	3:CA1:CA
3	na	sing	1:ASP23:OD2	3:CA1:CA
4	na	sing	1:LYS26:NZ	3:CA1:CA
5	na	sing	1:LYS28:NZ	3:CA1:CA
6	na	sing	1:GLU31:OE2	3:CA1:CA
7	na	sing	1:ASP61:OD2	3:CA1:CA
8	na	sing	1:ASP63:OD2	3:CA1:CA
9	na	sing	1:ASP65:OD2	3:CA1:CA
10	na	sing	1:GLU67:OE2	3:CA1:CA
11	na	sing	1:ASP69:OD2	3:CA1:CA
12	na	sing	1:GLU72:OE2	3:CA1:CA
13	na	sing	1:SER18:OG	3:CA1:CA
14	na	sing	1:GLU21:OE2	3:CA1:CA
15	na	sing	1:ASP23:OD2	3:CA1:CA
16	na	sing	1:LYS26:NZ	3:CA1:CA
17	na	sing	1:LYS28:NZ	3:CA1:CA
18	na	sing	1:GLU31:OE2	3:CA1:CA
19	na	sing	1:ASP61:OD2	3:CA1:CA
20	na	sing	1:ASP63:OD2	3:CA1:CA
21	na	sing	1:ASP65:OD2	3:CA1:CA
22	na	sing	1:GLU67:OE2	3:CA1:CA
23	na	sing	1:ASP69:OD2	3:CA1:CA
24	na	sing	1:GLU72:OE2	3:CA1:CA

Source organism

Homo sapiens

Exptl. method

NMR

Refine. method

HYBRID DISTANCE GEOMETRY AND SIMULATED ANNEALING

Data set

assigned_chemical_shifts

Chem. Shift Complete1

Sequence coverage: 87.6 %, Completeness: 79.5 %, Completeness (bb): 85.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	79.5 % (980 of 1233)	79.4 % (509 of 641)	78.0 % (375 of 481)	86.5 % (96 of 111)
Backbone	85.9 % (531 of 618)	86.7 % (182 of 210)	84.9 % (259 of 305)	87.4 % (90 of 103)
Sidechain	75.1 % (536 of 714)	75.9 % (327 of 431)	73.8 % (203 of 275)	75.0 % (6 of 8)
Aromatic	45.5 % (50 of 110)	47.3 % (26 of 55)	44.4 % (24 of 54)	0.0 % (0 of 1)
Methyl	81.7 % (85 of 104)	82.7 % (43 of 52)	80.8 % (42 of 52)

1. S100B

SELEKAMVAL IDVFHQYSGR EGDKHKLKKS ELKELINNEL SHFLEEIKEQ EVVDKVMETL DNDGDGECDF QEFMAFVAMV TTACHEFFEH E

2. TRTK-12

XTRTKIDWNK ILSX

Show sample condition

Sample #1

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
1	S100B	[U-13C; U-15N]	1.0 mM
2	TRTK-12		1.2 mM
3	CALCIUM (II) ION		3 mM

Sample #2

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
4	S100B	[U-2H; U-15N]	0.350 mM
5	TRTK-12		0.8 mM
6	CALCIUM (II) ION		1.0 mM

Sample #3

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
7	S100B	[U-15N; U-13C]	1.0 mM
8	TRTK-12	[U-13C]-acetyl; [U-13C]-Ile	1.2 mM
9	CALCIUM (II) ION		3 mM

Chem. Shift Complete2

Sequence coverage: 35.2 %, Completeness: 52.4 %, Completeness (bb): 55.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	52.4 % (1291 of 2466)	53.7 % (689 of 1282)	50.0 % (481 of 962)	54.5 % (121 of 222)
Backbone	55.9 % (691 of 1236)	59.0 % (248 of 420)	53.8 % (328 of 610)	55.8 % (115 of 206)
Sidechain	49.8 % (711 of 1428)	51.2 % (441 of 862)	48.0 % (264 of 550)	37.5 % (6 of 16)
Aromatic	29.1 % (64 of 220)	32.7 % (36 of 110)	25.9 % (28 of 108)	0.0 % (0 of 2)
Methyl	58.2 % (121 of 208)	57.7 % (60 of 104)	58.7 % (61 of 104)

1. S100B

SELEKAMVAL IDVFHQYSGR EGDKHKLKKS ELKELINNEL SHFLEEIKEQ EVVDKVMETL DNDGDGECDF QEFMAFVAMV TTACHEFFEH E

2. TRTK-12

XTRTKIDWNK ILSX

Show sample condition

Sample #1

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
1	S100B	[U-13C; U-15N]	1.0 mM
2	TRTK-12		1.2 mM
3	CALCIUM (II) ION		3 mM

Sample #2

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
4	S100B	[U-2H; U-15N]	0.350 mM
5	TRTK-12		0.8 mM
6	CALCIUM (II) ION		1.0 mM

Sample #3

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
7	S100B	[U-15N; U-13C]	1.0 mM
8	TRTK-12	[U-13C]-acetyl; [U-13C]-Ile	1.2 mM
9	CALCIUM (II) ION		3 mM

Protein Blocks Logo

Calculated from 20 models in PDB: 1UWO, Strand ID: A, B Detail

Release date

2008-07-16

Citation 1

Letter to the Editor: Assignments of 1H, 13C and 15N resonances of human Ca2+-S100B in complex with the TRTK-12 peptide
McClintock, K.A., Shaw, G.S.
J. Biomol. NMR (2002), 23, 255-256, PubMed

Show more 2 citaions

Citation 2

A novel calcium-sensitive switch revealed by the structure of human S100B in the calcium-bound form
Smith, S.P., Shaw, G.S.
Structure (1998), 6, 211-222, PubMed 9519411 , DOI: , Abstract

Citation 3

NMRPipe: a multidimensional spectral processing system based on UNIX pipes
Delaglio, F., Grzesiek, S., Vuister, G.W., Zhu, G., Pfeifer, J., Bax, A.
J. Biomol. NMR (1995), 6, 277-293, PubMed 8520220 , Abstract

Hide non-primary 2 citaions

Related entities 1. S100B, : 1 : 1 : 81 entities Detail

Related entities 2. TRTK-12, : 8 : 1 entities Detail

Experiments performed 14 experiments Detail

1 CBCA(CO)NH

Instrument

#1 Model Varian UNITY (500 MHz)

#2 Model Varian INOVA (600 MHz)

#3 Model Varian INOVA (800 MHz)

Sample #1

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
1	S100B	[U-13C; U-15N]	1.0 mM
2	TRTK-12		1.2 mM
3	CALCIUM (II) ION		3 mM

Sample #2

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
4	S100B	[U-2H; U-15N]	0.350 mM
5	TRTK-12		0.8 mM
6	CALCIUM (II) ION		1.0 mM

Sample #3

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
7	S100B	[U-15N; U-13C]	1.0 mM
8	TRTK-12	[U-13C]-acetyl; [U-13C]-Ile	1.2 mM
9	CALCIUM (II) ION		3 mM

2 HNCACB

Instrument

#1 Model Varian UNITY (500 MHz)

#2 Model Varian INOVA (600 MHz)

#3 Model Varian INOVA (800 MHz)

Sample #1

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
1	S100B	[U-13C; U-15N]	1.0 mM
2	TRTK-12		1.2 mM
3	CALCIUM (II) ION		3 mM

Sample #2

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
4	S100B	[U-2H; U-15N]	0.350 mM
5	TRTK-12		0.8 mM
6	CALCIUM (II) ION		1.0 mM

Sample #3

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
7	S100B	[U-15N; U-13C]	1.0 mM
8	TRTK-12	[U-13C]-acetyl; [U-13C]-Ile	1.2 mM
9	CALCIUM (II) ION		3 mM

3 C(CO)NH

Instrument

#1 Model Varian UNITY (500 MHz)

#2 Model Varian INOVA (600 MHz)

#3 Model Varian INOVA (800 MHz)

Sample #1

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
1	S100B	[U-13C; U-15N]	1.0 mM
2	TRTK-12		1.2 mM
3	CALCIUM (II) ION		3 mM

Sample #2

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
4	S100B	[U-2H; U-15N]	0.350 mM
5	TRTK-12		0.8 mM
6	CALCIUM (II) ION		1.0 mM

Sample #3

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
7	S100B	[U-15N; U-13C]	1.0 mM
8	TRTK-12	[U-13C]-acetyl; [U-13C]-Ile	1.2 mM
9	CALCIUM (II) ION		3 mM

4 HC(CO)NH

Instrument

#1 Model Varian UNITY (500 MHz)

#2 Model Varian INOVA (600 MHz)

#3 Model Varian INOVA (800 MHz)

Sample #1

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
1	S100B	[U-13C; U-15N]	1.0 mM
2	TRTK-12		1.2 mM
3	CALCIUM (II) ION		3 mM

Sample #2

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
4	S100B	[U-2H; U-15N]	0.350 mM
5	TRTK-12		0.8 mM
6	CALCIUM (II) ION		1.0 mM

Sample #3

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
7	S100B	[U-15N; U-13C]	1.0 mM
8	TRTK-12	[U-13C]-acetyl; [U-13C]-Ile	1.2 mM
9	CALCIUM (II) ION		3 mM

5 1H-15N HSQC

Instrument

#1 Model Varian UNITY (500 MHz)

#2 Model Varian INOVA (600 MHz)

#3 Model Varian INOVA (800 MHz)

Sample #1

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
1	S100B	[U-13C; U-15N]	1.0 mM
2	TRTK-12		1.2 mM
3	CALCIUM (II) ION		3 mM

Sample #2

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
4	S100B	[U-2H; U-15N]	0.350 mM
5	TRTK-12		0.8 mM
6	CALCIUM (II) ION		1.0 mM

Sample #3

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
7	S100B	[U-15N; U-13C]	1.0 mM
8	TRTK-12	[U-13C]-acetyl; [U-13C]-Ile	1.2 mM
9	CALCIUM (II) ION		3 mM

6 1H-13N HSQC

Instrument

#1 Model Varian UNITY (500 MHz)

#2 Model Varian INOVA (600 MHz)

#3 Model Varian INOVA (800 MHz)

Sample #1

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
1	S100B	[U-13C; U-15N]	1.0 mM
2	TRTK-12		1.2 mM
3	CALCIUM (II) ION		3 mM

Sample #2

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
4	S100B	[U-2H; U-15N]	0.350 mM
5	TRTK-12		0.8 mM
6	CALCIUM (II) ION		1.0 mM

Sample #3

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
7	S100B	[U-15N; U-13C]	1.0 mM
8	TRTK-12	[U-13C]-acetyl; [U-13C]-Ile	1.2 mM
9	CALCIUM (II) ION		3 mM

7 1H-15N NOESY

Instrument

#1 Model Varian UNITY (500 MHz)

#2 Model Varian INOVA (600 MHz)

#3 Model Varian INOVA (800 MHz)

Sample #1

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
1	S100B	[U-13C; U-15N]	1.0 mM
2	TRTK-12		1.2 mM
3	CALCIUM (II) ION		3 mM

Sample #2

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
4	S100B	[U-2H; U-15N]	0.350 mM
5	TRTK-12		0.8 mM
6	CALCIUM (II) ION		1.0 mM

Sample #3

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
7	S100B	[U-15N; U-13C]	1.0 mM
8	TRTK-12	[U-13C]-acetyl; [U-13C]-Ile	1.2 mM
9	CALCIUM (II) ION		3 mM

8 1H-15N TOCSY

Instrument

#1 Model Varian UNITY (500 MHz)

#2 Model Varian INOVA (600 MHz)

#3 Model Varian INOVA (800 MHz)

Sample #1

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
1	S100B	[U-13C; U-15N]	1.0 mM
2	TRTK-12		1.2 mM
3	CALCIUM (II) ION		3 mM

Sample #2

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
4	S100B	[U-2H; U-15N]	0.350 mM
5	TRTK-12		0.8 mM
6	CALCIUM (II) ION		1.0 mM

Sample #3

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
7	S100B	[U-15N; U-13C]	1.0 mM
8	TRTK-12	[U-13C]-acetyl; [U-13C]-Ile	1.2 mM
9	CALCIUM (II) ION		3 mM

9 1H-13C NOESY

Instrument

#1 Model Varian UNITY (500 MHz)

#2 Model Varian INOVA (600 MHz)

#3 Model Varian INOVA (800 MHz)

Sample #1

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
1	S100B	[U-13C; U-15N]	1.0 mM
2	TRTK-12		1.2 mM
3	CALCIUM (II) ION		3 mM

Sample #2

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
4	S100B	[U-2H; U-15N]	0.350 mM
5	TRTK-12		0.8 mM
6	CALCIUM (II) ION		1.0 mM

Sample #3

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
7	S100B	[U-15N; U-13C]	1.0 mM
8	TRTK-12	[U-13C]-acetyl; [U-13C]-Ile	1.2 mM
9	CALCIUM (II) ION		3 mM

10 HCCH-TOCSY

Instrument

#1 Model Varian UNITY (500 MHz)

#2 Model Varian INOVA (600 MHz)

#3 Model Varian INOVA (800 MHz)

Sample #1

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
1	S100B	[U-13C; U-15N]	1.0 mM
2	TRTK-12		1.2 mM
3	CALCIUM (II) ION		3 mM

Sample #2

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
4	S100B	[U-2H; U-15N]	0.350 mM
5	TRTK-12		0.8 mM
6	CALCIUM (II) ION		1.0 mM

Sample #3

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
7	S100B	[U-15N; U-13C]	1.0 mM
8	TRTK-12	[U-13C]-acetyl; [U-13C]-Ile	1.2 mM
9	CALCIUM (II) ION		3 mM

11 HNHA

Instrument

#1 Model Varian UNITY (500 MHz)

#2 Model Varian INOVA (600 MHz)

#3 Model Varian INOVA (800 MHz)

Sample #1

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
1	S100B	[U-13C; U-15N]	1.0 mM
2	TRTK-12		1.2 mM
3	CALCIUM (II) ION		3 mM

Sample #2

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
4	S100B	[U-2H; U-15N]	0.350 mM
5	TRTK-12		0.8 mM
6	CALCIUM (II) ION		1.0 mM

Sample #3

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
7	S100B	[U-15N; U-13C]	1.0 mM
8	TRTK-12	[U-13C]-acetyl; [U-13C]-Ile	1.2 mM
9	CALCIUM (II) ION		3 mM

12 HNCO

Instrument

#1 Model Varian UNITY (500 MHz)

#2 Model Varian INOVA (600 MHz)

#3 Model Varian INOVA (800 MHz)

Sample #1

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
1	S100B	[U-13C; U-15N]	1.0 mM
2	TRTK-12		1.2 mM
3	CALCIUM (II) ION		3 mM

Sample #2

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
4	S100B	[U-2H; U-15N]	0.350 mM
5	TRTK-12		0.8 mM
6	CALCIUM (II) ION		1.0 mM

Sample #3

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
7	S100B	[U-15N; U-13C]	1.0 mM
8	TRTK-12	[U-13C]-acetyl; [U-13C]-Ile	1.2 mM
9	CALCIUM (II) ION		3 mM

13 1H-1H NOESY

Instrument

#1 Model Varian UNITY (500 MHz)

#2 Model Varian INOVA (600 MHz)

#3 Model Varian INOVA (800 MHz)

Sample #1

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
1	S100B	[U-13C; U-15N]	1.0 mM
2	TRTK-12		1.2 mM
3	CALCIUM (II) ION		3 mM

Sample #2

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
4	S100B	[U-2H; U-15N]	0.350 mM
5	TRTK-12		0.8 mM
6	CALCIUM (II) ION		1.0 mM

Sample #3

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
7	S100B	[U-15N; U-13C]	1.0 mM
8	TRTK-12	[U-13C]-acetyl; [U-13C]-Ile	1.2 mM
9	CALCIUM (II) ION		3 mM

14 1H-1H TOCSY

Instrument

#1 Model Varian UNITY (500 MHz)

#2 Model Varian INOVA (600 MHz)

#3 Model Varian INOVA (800 MHz)

Sample #1

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
1	S100B	[U-13C; U-15N]	1.0 mM
2	TRTK-12		1.2 mM
3	CALCIUM (II) ION		3 mM

Sample #2

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
4	S100B	[U-2H; U-15N]	0.350 mM
5	TRTK-12		0.8 mM
6	CALCIUM (II) ION		1.0 mM

Sample #3

Temperature 308 (±0.10) K, pH 7.05 (±0.05)

#	Name	Isotope labeling	Concentration
7	S100B	[U-15N; U-13C]	1.0 mM
8	TRTK-12	[U-13C]-acetyl; [U-13C]-Ile	1.2 mM
9	CALCIUM (II) ION		3 mM

nullKeywords S100B, TRTK-12, calcium-binding protein

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Found 1 Document (1.862 seconds)

BMRB: 5377

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Related entities 1. S100B, : 1 : 1 : 81 entities Detail

Related entities 2. TRTK-12, : 8 : 1 entities Detail

Experiments performed 14 experiments Detail

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