BMRB Entry 5377

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PDB ID: 1uwo
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR5377
MolProbity Validation Chart

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

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

Deposition date:

2002-05-15

Original release date:

2008-07-17

Authors:

McClintock, Kimberly; Shaw, Gary

Citation:

Citation: McClintock, Kimberly; Shaw, Gary. "Letter to the Editor: Assignments of 1H, 13C and 15N resonances of human Ca2+-S100B in complex with the TRTK-12 peptide " J. Biomol. NMR 23, 255-256 (2002).

Assembly members:

Assembly members:
S100B, polymer, 91 residues, Formula weight is not available
TRTK-12, polymer, 14 residues, Formula weight is not available
CA, non-polymer, 40.078 Da.

Natural source:

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli

Entity Sequences (FASTA):

Entity Sequences (FASTA):
S100B: SELEKAMVALIDVFHQYSGR EGDKHKLKKSELKELINNEL SHFLEEIKEQEVVDKVMETL DNDGDGECDFQEFMAFVAMV TTACHEFFEHE
TRTK-12: XTRTKIDWNKILSX

Data sets:

assigned_chemical_shifts
- chemical_shifts_set_1
- chemical_shifts_set_2

Data type	Count
1H chemical shifts	688
13C chemical shifts	400
15N chemical shifts	95

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	S100B subunit 1	1
2	S100B subunit 2	1
3	TRTK-12 molecule 1	2
4	TRTK-12 molecule 2	2
5	CALCIUM (II) ION 1	3
6	CALCIUM (II) ION 2	3
7	CALCIUM (II) ION 3	3
8	CALCIUM (II) ION 4	3

Entities:

Entity 1, S100B subunit 1 91 residues - Formula weight is not available

1

SER

GLU

LEU

GLU

LYS

ALA

MET

VAL

ALA

LEU

2

ILE

ASP

VAL

PHE

HIS

GLN

TYR

SER

GLY

ARG

3

GLU

GLY

ASP

LYS

HIS

LYS

LEU

LYS

SER

4

GLU

LEU

LYS

GLU

LEU

ILE

ASN

GLU

LEU

5

SER

HIS

PHE

LEU

GLU

ILE

LYS

GLU

GLN

6

GLU

VAL

ASP

LYS

VAL

MET

GLU

THR

LEU

7

ASP

ASN

ASP

GLY

ASP

GLY

GLU

CYS

ASP

PHE

8

GLN

GLU

PHE

MET

ALA

PHE

VAL

ALA

MET

VAL

9

THR

ALA

CYS

HIS

GLU

PHE

GLU

HIS

10

GLU

Entity 2, TRTK-12 molecule 1 14 residues - Formula weight is not available

1

ACE

THR

ARG

THR

LYS

ILE

ASP

TRP

ASN

LYS

2

ILE

LEU

SER

NH2

Entity 3, CALCIUM (II) ION 1 - Ca - 40.078 Da.

1

CA

Samples:

sample_1: S100B, [U-13C; U-15N], 1.0 mM; TRTK-12 1.2 mM; CALCIUM (II) ION 3 mM

sample_2: S100B, [U-2H; U-15N], 0.350 mM; TRTK-12 0.8 mM; CALCIUM (II) ION 1.0 mM

sample_3: S100B, [U-15N; U-13C], 1.0 mM; TRTK-12, [U-13C]-acetyl; [U-13C]-Ile, 1.2 mM; CALCIUM (II) ION 3 mM

experimental_conditions: pH: 7.05; temperature: 308 K

Experiments:

Name	Sample	Sample state	Sample conditions
CBCA(CO)NH	not available	not available	experimental_conditions
HNCACB	not available	not available	experimental_conditions
C(CO)NH	not available	not available	experimental_conditions
HC(CO)NH	not available	not available	experimental_conditions
1H-15N HSQC	not available	not available	experimental_conditions
1H-13N HSQC	not available	not available	experimental_conditions
1H-15N NOESY	not available	not available	experimental_conditions
1H-15N TOCSY	not available	not available	experimental_conditions
1H-13C NOESY	not available	not available	experimental_conditions
HCCH-TOCSY	not available	not available	experimental_conditions
HNHA	not available	not available	experimental_conditions
HNCO	not available	not available	experimental_conditions
1H-1H NOESY	not available	not available	experimental_conditions
1H-1H TOCSY	not available	not available	experimental_conditions

Software:

NMRPipe - data processing

Pipp - peak assignment

NMR spectrometers:

Varian UNITY 500 MHz
Varian INOVA 600 MHz
Varian INOVA 800 MHz

SWISS-PROT	P04631 P50114 Q6YNR6 P04271
REF	XP_001487942.1 XP_531586.1 XP_001160520.1 NP_006263.1 NP_001076199.1
PRF	2003367B
GenBank	AAX43954.1 AAX43953.1 AAP36596.1 AAH01766.1 AAA60367.1
EMBL	CAA25567.1 CAG46920.1
DBJ	BAE88979.1 BAE36647.1 BAE22413.1 BAE22214.1
PDB	1XYD 1SYM 1QLK 1MWN 1DT7 1B4C 2H61 1UWO 1MQ1
BMRB	5895 5544 4105 5206 4702
AlphaFold	D3DSN6 D3DSN6