BMRB: 5544

1H, 13C, and 15N resonance assignments for S100B(beta beta)-Ca2+-TRTK-12 peptide complex

Authors

Inman, K.G., Yang, R., Rustandi, R.R., Miller, K.E., Baldisseri, D.M., Weber, D.J.

Assembly

Ca2+-loaded S100B(beta beta)-TRTK-12 peptide complex

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. TRTK-12 peptide (polymer, Thiol state: not present), 12 monomers, 1474.703 × 2 Da Detail

TRTKIDWNKI LS

3. CA (non-polymer), 40.078 × 4 Da

Total weight

24597.578 Da

Max. entity weight

10743.93 Da

Source organism

Rattus norvegicus , Homo sapiens

Exptl. method

NMR

Refine. method

distance geometry, simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete1

Sequence coverage: 86.5 %, Completeness: 76.7 %, Completeness (bb): 84.8 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	76.7 % (957 of 1247)	76.4 % (496 of 649)	75.6 % (368 of 487)	83.8 % (93 of 111)
Backbone	84.8 % (529 of 624)	84.0 % (178 of 212)	85.4 % (263 of 308)	84.6 % (88 of 104)
Sidechain	71.2 % (515 of 723)	72.8 % (318 of 437)	68.8 % (192 of 279)	71.4 % (5 of 7)
Aromatic	7.3 % (8 of 110)	9.1 % (5 of 55)	5.6 % (3 of 54)	0.0 % (0 of 1)
Methyl	82.4 % (84 of 102)	80.4 % (41 of 51)	84.3 % (43 of 51)

1. S100B

MSELEKAMVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE QEVVDKVMET LDEDGDGECD FQEFMAFVSM VTTACHEFFE HE

2. TRTK-12 peptide

TRTKIDWNKI LS

Show sample condition

Sample

Pressure 1 atm, Temperature 310 (±1) K, pH 6.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	S100B	[U-13C; U-15N]		2.2 mM
2	TRTK-12 peptide			2.6 mM
3	CALCIUM (II) ION			5.2 mM

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Chem. Shift Complete2

Sequence coverage: 34.6 %, Completeness: 47.8 %, Completeness (bb): 53.4 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	47.8 % (1193 of 2494)	48.6 % (631 of 1298)	46.0 % (448 of 974)	51.4 % (114 of 222)
Backbone	53.4 % (667 of 1248)	56.1 % (238 of 424)	51.9 % (320 of 616)	52.4 % (109 of 208)
Sidechain	43.8 % (634 of 1446)	45.1 % (394 of 874)	42.1 % (235 of 558)	35.7 % (5 of 14)
Aromatic	8.2 % (18 of 220)	10.0 % (11 of 110)	6.5 % (7 of 108)	0.0 % (0 of 2)
Methyl	52.9 % (108 of 204)	54.9 % (56 of 102)	51.0 % (52 of 102)

1. S100B

MSELEKAMVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE QEVVDKVMET LDEDGDGECD FQEFMAFVSM VTTACHEFFE HE

2. TRTK-12 peptide

TRTKIDWNKI LS

Show sample condition

Sample

Pressure 1 atm, Temperature 310 (±1) K, pH 6.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
4	S100B	[U-2H]		2.2 mM
5	TRTK-12 peptide			2.6 mM
6	CALCIUM (II) ION			5.2 mM

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Protein Blocks Logo

Calculated from 20 models in PDB: 1MWN, Strand ID: A, B, X, Y Detail

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Release date

2002-12-22

Citation

Solution NMR structure of S100B bound to the high-affinity target peptide TRTK-12
Inman, K.G., Yang, R., Rustandi, R.R., Miller, K.E., Baldisseri, D.M., Weber, D.J.
J. Mol. Biol. (2002), 324, 1003-1014, PubMed 12470955 , DOI: , Abstract

Related entities 1. S100B, : 1 : 1 : 82 entities Detail

Related entities 2. TRTK-12 peptide, : 1 : 60 : 3 entities Detail

Interaction partners 2. TRTK-12 peptide, : 6 interactors Detail

Experiments performed 2 experiments Detail