BMRB Entry 18556

Name: The complex between Ca-Calmodulin and skeletal muscle myosin light chain kinase from combination of NMR and aqueous and contrast-matched SAXS data
Published: 2013-02-01

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PDB ID: 2lv6
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR18556
MolProbity Validation Chart

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

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Title:

The complex between Ca-Calmodulin and skeletal muscle myosin light chain kinase from combination of NMR and aqueous and contrast-matched SAXS data

Deposition date:

2012-06-29

Original release date:

2013-02-01

Authors:

Grishaev, Alexander; Anthis, Nicholas; Clore, G. Marius

Citation:

Citation: Grishaev, Alexander; Anthis, Nicholas; Clore, G. Marius. "Contrast-matched small-angle X-ray scattering from a heavy-atom-labeled protein in structure determination: application to a lead-substituted calmodulin-peptide complex." J. Am. Chem. Soc. 134, 14686-14689 (2012).
PubMed: 22908850

Assembly members:

Assembly members:
Calmodulin, polymer, 148 residues, 16678.439 Da.
ssMLCK, polymer, 26 residues, 2972.567 Da.
entity_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 Vector: pET21a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Calmodulin: ADQLTEEQIAEFKEAFSLFD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGN GTIDFPEFLTMMARKMKDTD SEEEIREAFRVFDKDGNGFI SAAELRHVMTNLGEKLTDEE VDEMIREADIDGDGQVNYEE FVTMMTAK
ssMLCK: KRRWKKNFIAVSAANRFKKI SSSGAL

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
15N chemical shifts	144
1H chemical shifts	144

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Calmodulin	1
2	ssMLCK	2
3	CALCIUM ION_1	3
4	CALCIUM ION_2	3
5	CALCIUM ION_3	3
6	CALCIUM ION_4	3

Entities:

Entity 1, Calmodulin 148 residues - 16678.439 Da.

1

ALA

ASP

GLN

LEU

THR

GLU

GLN

ILE

ALA

2

GLU

PHE

LYS

GLU

ALA

PHE

SER

LEU

PHE

ASP

3

LYS

ASP

GLY

ASP

GLY

THR

ILE

THR

LYS

4

GLU

LEU

GLY

THR

VAL

MET

ARG

SER

LEU

GLY

5

GLN

ASN

PRO

THR

GLU

ALA

GLU

LEU

GLN

ASP

6

MET

ILE

ASN

GLU

VAL

ASP

ALA

ASP

GLY

ASN

7

GLY

THR

ILE

ASP

PHE

PRO

GLU

PHE

LEU

THR

8

MET

ALA

ARG

LYS

MET

LYS

ASP

THR

ASP

9

SER

GLU

ILE

ARG

GLU

ALA

PHE

ARG

10

VAL

PHE

ASP

LYS

ASP

GLY

ASN

GLY

PHE

ILE

11

SER

ALA

GLU

LEU

ARG

HIS

VAL

MET

THR

12

ASN

LEU

GLY

GLU

LYS

LEU

THR

ASP

GLU

13

VAL

ASP

GLU

MET

ILE

ARG

GLU

ALA

ASP

ILE

14

ASP

GLY

ASP

GLY

GLN

VAL

ASN

TYR

GLU

15

PHE

VAL

THR

MET

THR

ALA

LYS

Entity 2, ssMLCK 26 residues - 2972.567 Da.

1

LYS

ARG

TRP

LYS

ASN

PHE

ILE

ALA

2

VAL

SER

ALA

ASN

ARG

PHE

LYS

ILE

3

SER

GLY

ALA

LEU

Entity 3, CALCIUM ION_1 - Ca - 40.078 Da.

1

CA

Samples:

sample_1: Calmodulin, [U-13C; U-15N; U-2H], 0.3 mM; ssMLCK 0.3 mM; CaCl2 3 mM

sample_2: Calmodulin, [U-13C; U-15N; U-2H], 0.06 – 0.25 mM; ssMLCK0.06 – 0.25 mM; CaCl2 3 mM

sample_conditions_1: ionic strength: 0.1 M; pH: 6.5; pressure: 1 atm; temperature: 273 K

sample_conditions_2: ionic strength: 0.15 M; pH: 6.5; pressure: 1 atm; temperature: 273 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	anisotropic	sample_conditions_1

Software:

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

SPARKY, Goddard - data analysis

Custom, Grishaev - structure solution

CNS v1.0, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

NMR spectrometers:

Bruker DRX 600 MHz

Related Database Links:

BMRB	15184 15185 15186 15187 15188 15191 15470 15624 15650 15852 1634 16418 16465 1648 16764 17264 17360 17771 17807 18027 18028 19036 19238 19586 19604 25253 25257 26503 26626 26627 4056 4270 4284 4310 7028
PDB	1A29 1AHR 1CFC 1CFD 1CFF 1CKK 1CLL 1CM1 1CM4 1CTR 1DMO 1G4Y 1IQ5 1IWQ 1K90 1K93 1L7Z 1LIN 1LVC 1MUX 1MXE 1NWD 1OOJ 1PRW 1QIV 1QIW 1QX5 1S26 1SK6 1SY9 1UP5 1WRZ 1X02 1XA5 1XFU 1XFV 1XFW 1XFY 1XFZ 1Y0V 1YR5 2BBM 2BBN 2BCX 2BKH 2BKI 2DFS 2F2O 2F2P 2F3Y 2F3Z 2FOT 2HQW 2JZI 2K0E 2K0F 2K0J 2K61 2KDU 2KNE 2L53 2L7L 2LGF 2LL6 2LL7 2LV6 2M0J 2M0K 2M55 2MG5 2MGU 2O5G 2O60 2R28 2V01 2V02 2VAS 2VAY 2VB6 2W73 2WEL 2X0G 2X51 2Y4V 2YGG 3BXK 3BXL 3BYA 3CLN 3DVE 3DVJ 3DVK 3DVM 3EK4 3EK7 3EK8 3EKH 3EVU 3EVV 3EWT 3EWV 3G43 3GN4 3GOF 3HR4 3IF7 3J41 3L9I 3O77 3O78 3OXQ 3SG2 3SG3 3SG6 3SG7 3SJQ 3SUI 3U0K 3WFN 4ANJ 4BW7 4BW8 4BYF 4CLN 4DBP 4DBQ 4DCK 4DJC 4E50 4EHQ 4G27 4G28 4HEX 4IK1 4IK3 4IK4 4IK5 4IK8 4IK9 4J9Y 4J9Z 4JPZ 4JQ0 4L79 4LZX 4M1L 4PJJ 4Q5U 4QNH 4R8G 4UMO 4UPU 4V0C 2B8K 2BBM 2BBN 2LV6 3KF9 3P9D 3P9E 4AOL 4APK 4D8Q 4D8R 4GWP 4GWQ 4I43
DBJ	BAA08302 BAA11896 BAA19786 BAA19787 BAA19788 BAD30083 BAD30084 BAD30085 BAD30086 BAI47180
EMBL	CAA10601 CAA32050 CAA32062 CAA32119 CAA32120 CAA46981 CAC81354
GB	AAA35635 AAA35641 AAA37365 AAA40862 AAA40863 AAA31400 AAC71016 AAH07753 AAH19408 AAH69627
PIR	JC1305 MCON
PRF	0711223A 1507147A
REF	NP_001008160 NP_001009759 NP_001027633 NP_001039714 NP_001040234 NP_001074513 NP_001075705 NP_001077188 NP_149109 XP_001499833
SP	O02367 O16305 O96081 P02594 P02595 A4IFM7 P07313 P20689 Q8VCR8 Q9H1R3
TPG	DAA13808 DAA18029 DAA19590 DAA24777 DAA24988 DAA23271
AlphaFold	O02367 O16305 O96081 P02594 P02595 A4IFM7 P07313 P20689 Q8VCR8 Q9H1R3

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks