BMRB Entry 18976

Name: CALMODULIN, I85L, F92E, H107I, L107I, A128T, M144R MUTANT
Published: 2013-07-22

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PDB ID: 2m3s
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18976
MolProbity Validation Chart

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3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

CALMODULIN, I85L, F92E, H107I, L107I, A128T, M144R MUTANT

Deposition date:

2013-01-25

Original release date:

2013-07-22

Authors:

Korendovych, Ivan; Moroz, Yurii; Wu, Yibing; Cheng, Hong; Roder, Heinrich

Citation:

Citation: Moroz, Olesia; Moroz, Yurii; Wu, Yibing; Olsen, Alissa; Cheng, Hong; Mack, Korrie; McLaughlin, Jaclyn; Raymond, Elisabeth; Zhezherya, Krystyna; Roder, Heinrich; Korendovych, Ivan. "A single mutation in a regulatory protein produces evolvable allosterically regulated catalyst of nonnatural reaction" Angew. Chem. Int. Ed. Engl. 52, 6246-6249 (2013).
PubMed: 23630096

Assembly members:

Assembly members:
entity_1, polymer, 151 residues, 17109.910 Da.
CALCIUM ION, non-polymer, 40.078 Da.

Natural source:

Natural source: Common Name: chicken Taxonomy ID: 9031 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: not available not available

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pEXP5-NT/TOPO

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: SLMADQLTEEQIAEFKEAFS LFDKDGDGTITTKELGTVMR SLGQNPTEAELQDMINEVDA DGNGTIDFPEFLTMMARKMK DTDSEEELREAFRVEDKDGN GYISAAELRIVMTNRGEKLT DEEVDEMIRETDIDGDGQVN YEEFVQRMTAK

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1
heteronucl_NOEs

Data type	Count
13C chemical shifts	663
15N chemical shifts	159
1H chemical shifts	1043

Time Domain Data

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Ca-containing EF-hand protein	1
2	CALCIUM ION_1	2
3	CALCIUM ION_2	2
4	CALCIUM ION_3	2
5	CALCIUM ION_4	2

Entities:

Entity 1, Ca-containing EF-hand protein 151 residues - 17109.910 Da.

1

SER

LEU

MET

ALA

ASP

GLN

LEU

THR

GLU

2

GLN

ILE

ALA

GLU

PHE

LYS

GLU

ALA

PHE

SER

3

LEU

PHE

ASP

LYS

ASP

GLY

ASP

GLY

THR

ILE

4

THR

LYS

GLU

LEU

GLY

THR

VAL

MET

ARG

5

SER

LEU

GLY

GLN

ASN

PRO

THR

GLU

ALA

GLU

6

LEU

GLN

ASP

MET

ILE

ASN

GLU

VAL

ASP

ALA

7

ASP

GLY

ASN

GLY

THR

ILE

ASP

PHE

PRO

GLU

8

PHE

LEU

THR

MET

ALA

ARG

LYS

MET

LYS

9

ASP

THR

ASP

SER

GLU

LEU

ARG

GLU

10

ALA

PHE

ARG

VAL

GLU

ASP

LYS

ASP

GLY

ASN

11

GLY

TYR

ILE

SER

ALA

GLU

LEU

ARG

ILE

12

VAL

MET

THR

ASN

ARG

GLY

GLU

LYS

LEU

THR

13

ASP

GLU

VAL

ASP

GLU

MET

ILE

ARG

GLU

14

THR

ASP

ILE

ASP

GLY

ASP

GLY

GLN

VAL

ASN

15

TYR

GLU

PHE

VAL

GLN

ARG

MET

THR

ALA

16

LYS

Entity 2, CALCIUM ION_1 - Ca - 40.078 Da.

1

CA

Samples:

sample_2: entity_1, [U-100% 15N], 0.5 mM; DSS 0.005%; HEPES 20 mM; sodium chloride 100 mM; calcium cloride 10 mM

sample_1: entity_1, [U-100% 13C; U-100% 15N], 0.68 mM; DSS 0.005%; HEPES 20 mM; sodium chloride 100 mM; calcium cloride 10 mM

sample_conditions_1: ionic strength: 0.1 M; pH: 6.91; pressure: 1 atm; temperature: 303 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_1	isotropic	sample_conditions_1
3D N15/C13-NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC IPAP	sample_2	isotropic	sample_conditions_1
2D 1H-15N HSQC IPAP	sample_2	anisotropic	sample_conditions_1

Software:

CYANA, Guntert, Mumenthaler and Wuthrich - geometry optimization, structure solution

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - data analysis, processing

Molmol, Koradi, Billeter and Wuthrich - data analysis

CARA, Keller and Wuthrich - chemical shift assignment, data analysis, peak picking, processing

PSVS, Bhattacharya and Montelione - data analysis

TALOS, Cornilescu, Delaglio and Bax - data analysis

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement

NMR spectrometers:

Bruker DMX 600 MHz
Bruker Avance 900 MHz