BMRB Entry 50243

Name: Backbone (1H, 13C and 15N) Chemical Shift Assignments and 15N Relaxation Parameters for protein kinase Inhibitor alpha (PKIa) bound to cAMP-dependent protein kinase A
Published: 2020-05-15

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50243

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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:

Backbone (1H, 13C and 15N) Chemical Shift Assignments and 15N Relaxation Parameters for protein kinase Inhibitor alpha (PKIa) bound to cAMP-dependent protein kinase A

Deposition date:

2020-04-23

Original release date:

2020-05-15

Authors:

Olivieri, Cristina; Li, Geoffrey; Veliparambil Subrahmanian, Manu; Veglia, Gianluigi

Citation:

Citation: Olivieri, Cristina; Wang, Yingjie; Li, Geoffrey; Veliparambil Subrahmanian, Manu; Kim, Jonggul; Stultz, Benjamin; Neibergall, Matthew; Porcelli, Fernando; Muretta, Joseph; Thomas, David; Gao, Jiali; Blumenthal, Donald; Taylor, Susan; Veglia, Gianluigi. "Multi-state recognition pathway of the intrinsically disordered protein kinase inhibitor by protein kinase A" eLIFE 9, e55607-e55607 (2020).
PubMed: 32338601

Assembly members:

Assembly members:
entity_1, polymer, 75 residues, 7857.33 Da.
entity_2, polymer, 350 residues, 40439.43 Da.
entity_ANP, non-polymer, 506.196 Da.
entity_MG, non-polymer, 24.305 Da.

Natural source:

Natural source: Common Name: rabbit Taxonomy ID: 9986 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Oryctolagus cuniculus

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pT7-7

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: TDVETTYADFIASGRTGRRN AIHDILVSSASGNSNELALK LAGLDINKTEGEEDAQRSST EQSGEAQGEAAKSES
entity_2: GNAAAAKKGSEQESVKEFLA KAKEDFLKKWETPSQNTAQL DQFDRIKTLGTGSFGRVMLV KHKESGNHYAMKILDKQKVV KLKQIEHTLNEKRILQAVNF PFLVKLEFSFKDNSNLYMVM EYVAGGEMFSHLRRIGRFSE PHARFYAAQIVLTFEYLHSL DLIYRDLKPENLLIDQQGYI QVTDFGFAKRVKGRTWTLCG TPEYLAPEIILSKGYNKAVD WWALGVLIYEMAAGYPPFFA DQPIQIYEKIVSGKVRFPSH FSSDLKDLLRNLLQVDLTKR FGNLKNGVNDIKNHKWFATT DWIAIYQRKVEAPFIPKFKG PGDTSNFDDYEEEEIRVSIN EKCGKEFTEF

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
heteronucl_NOEs
- heteronucl_NOEs_1
heteronucl_T1_relaxation
- heteronucl_T1_relaxation_1
heteronucl_T2_relaxation
- heteronucl_T2_relaxation_1

Data type	Count
13C chemical shifts	201
15N chemical shifts	74
1H chemical shifts	222
T1 relaxation values	69
T2 relaxation values	71
heteronuclear NOE values	60

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	PKIA	1
2	PKA-C	2
3	AMPPNP	3
4	Mg2+	4

Entities:

Entity 1, PKIA 75 residues - 7857.33 Da.

1

THR

ASP

VAL

GLU

THR

TYR

ALA

ASP

PHE

2

ILE

ALA

SER

GLY

ARG

THR

GLY

ARG

ASN

3

ALA

ILE

HIS

ASP

ILE

LEU

VAL

SER

ALA

4

SER

GLY

ASN

SER

ASN

GLU

LEU

ALA

LEU

LYS

5

LEU

ALA

GLY

LEU

ASP

ILE

ASN

LYS

THR

GLU

6

GLY

GLU

ASP

ALA

GLN

ARG

SER

THR

7

GLU

GLN

SER

GLY

GLU

ALA

GLN

GLY

GLU

ALA

8

ALA

LYS

SER

GLU

SER

Entity 2, PKA-C 350 residues - 40439.43 Da.

1	GLY	ASN	ALA	ALA	ALA	ALA	LYS	LYS	GLY	SER
2	GLU	GLN	GLU	SER	VAL	LYS	GLU	PHE	LEU	ALA
3	LYS	ALA	LYS	GLU	ASP	PHE	LEU	LYS	LYS	TRP
4	GLU	THR	PRO	SER	GLN	ASN	THR	ALA	GLN	LEU
5	ASP	GLN	PHE	ASP	ARG	ILE	LYS	THR	LEU	GLY
6	THR	GLY	SER	PHE	GLY	ARG	VAL	MET	LEU	VAL
7	LYS	HIS	LYS	GLU	SER	GLY	ASN	HIS	TYR	ALA
8	MET	LYS	ILE	LEU	ASP	LYS	GLN	LYS	VAL	VAL
9	LYS	LEU	LYS	GLN	ILE	GLU	HIS	THR	LEU	ASN
10	GLU	LYS	ARG	ILE	LEU	GLN	ALA	VAL	ASN	PHE
11	PRO	PHE	LEU	VAL	LYS	LEU	GLU	PHE	SER	PHE
12	LYS	ASP	ASN	SER	ASN	LEU	TYR	MET	VAL	MET
13	GLU	TYR	VAL	ALA	GLY	GLY	GLU	MET	PHE	SER
14	HIS	LEU	ARG	ARG	ILE	GLY	ARG	PHE	SER	GLU
15	PRO	HIS	ALA	ARG	PHE	TYR	ALA	ALA	GLN	ILE
16	VAL	LEU	THR	PHE	GLU	TYR	LEU	HIS	SER	LEU
17	ASP	LEU	ILE	TYR	ARG	ASP	LEU	LYS	PRO	GLU
18	ASN	LEU	LEU	ILE	ASP	GLN	GLN	GLY	TYR	ILE
19	GLN	VAL	THR	ASP	PHE	GLY	PHE	ALA	LYS	ARG
20	VAL	LYS	GLY	ARG	THR	TRP	THR	LEU	CYS	GLY
21	THR	PRO	GLU	TYR	LEU	ALA	PRO	GLU	ILE	ILE
22	LEU	SER	LYS	GLY	TYR	ASN	LYS	ALA	VAL	ASP
23	TRP	TRP	ALA	LEU	GLY	VAL	LEU	ILE	TYR	GLU
24	MET	ALA	ALA	GLY	TYR	PRO	PRO	PHE	PHE	ALA
25	ASP	GLN	PRO	ILE	GLN	ILE	TYR	GLU	LYS	ILE
26	VAL	SER	GLY	LYS	VAL	ARG	PHE	PRO	SER	HIS
27	PHE	SER	SER	ASP	LEU	LYS	ASP	LEU	LEU	ARG
28	ASN	LEU	LEU	GLN	VAL	ASP	LEU	THR	LYS	ARG
29	PHE	GLY	ASN	LEU	LYS	ASN	GLY	VAL	ASN	ASP
30	ILE	LYS	ASN	HIS	LYS	TRP	PHE	ALA	THR	THR
31	ASP	TRP	ILE	ALA	ILE	TYR	GLN	ARG	LYS	VAL
32	GLU	ALA	PRO	PHE	ILE	PRO	LYS	PHE	LYS	GLY
33	PRO	GLY	ASP	THR	SER	ASN	PHE	ASP	ASP	TYR
34	GLU	GLU	GLU	GLU	ILE	ARG	VAL	SER	ILE	ASN
35	GLU	LYS	CYS	GLY	LYS	GLU	PHE	THR	GLU	PHE

Entity 3, AMPPNP - C10 H17 N6 O12 P3 - 506.196 Da.

1

ANP

Entity 4, Mg2+ - Mg - 24.305 Da.

1

MG

Samples:

sample_1: cAMP-dependent protein kinase A Inhibitor alpha (PKIA), [U-13C; U-15N; U-2H], 0.225 mM; potassium phosphate 20 mM; potassium chloride 90 mM; magnesium chloride 10 mM; DTT 10 mM; sodium azide 1 mM; cAMP-dependent protein kinase A catalytic subunit alpha (PKA-C), [U-2H], 0.225 mM; AMPPNP 12 mM

sample_2: cAMP-dependent protein kinase A Inhibitor alpha (PKIA), [U-15N; U-2H], 0.225 mM; potassium phosphate 20 mM; potassium chloride 90 mM; magnesium chloride 10 mM; DTT 10 mM; sodium azide 1 mM; cAMP-dependent protein kinase A catalytic subunit alpha (PKA-C), [U-2H], 0.15-0.3 mM; AMPPNP 12 mM

sample_conditions_1: ionic strength: 0.24 M; pH: 6.5; pressure: 1 atm; temperature: 300 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N TROSY HSQC	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY-HSQC	sample_1	isotropic	sample_conditions_1
T1/R1 relaxation	sample_2	isotropic	sample_conditions_1
T2/R2 relaxation	sample_2	isotropic	sample_conditions_1
1H-15N heteronoe	sample_2	isotropic	sample_conditions_1

Software:

TOPSPIN - collection

NMRPipe - data analysis, processing

NMRDraw - processing

SPARKY vNMRFam - chemical shift assignment, chemical shift calculation, data analysis, peak picking

NMR spectrometers:

Bruker Avance 700 MHz
Bruker Avance III 850 MHz
Bruker Avance III 900 MHz
Varian INOVA 600 MHz

UNP	P61926 P05132
AlphaFold	P04541 Q9JID0

1	GLY	ASN	ALA	ALA	ALA	ALA	LYS	LYS	GLY	SER
2	GLU	GLN	GLU	SER	VAL	LYS	GLU	PHE	LEU	ALA
3	LYS	ALA	LYS	GLU	ASP	PHE	LEU	LYS	LYS	TRP
4	GLU	THR	PRO	SER	GLN	ASN	THR	ALA	GLN	LEU
5	ASP	GLN	PHE	ASP	ARG	ILE	LYS	THR	LEU	GLY
6	THR	GLY	SER	PHE	GLY	ARG	VAL	MET	LEU	VAL
7	LYS	HIS	LYS	GLU	SER	GLY	ASN	HIS	TYR	ALA
8	MET	LYS	ILE	LEU	ASP	LYS	GLN	LYS	VAL	VAL
9	LYS	LEU	LYS	GLN	ILE	GLU	HIS	THR	LEU	ASN
10	GLU	LYS	ARG	ILE	LEU	GLN	ALA	VAL	ASN	PHE
11	PRO	PHE	LEU	VAL	LYS	LEU	GLU	PHE	SER	PHE
12	LYS	ASP	ASN	SER	ASN	LEU	TYR	MET	VAL	MET
13	GLU	TYR	VAL	ALA	GLY	GLY	GLU	MET	PHE	SER
14	HIS	LEU	ARG	ARG	ILE	GLY	ARG	PHE	SER	GLU
15	PRO	HIS	ALA	ARG	PHE	TYR	ALA	ALA	GLN	ILE
16	VAL	LEU	THR	PHE	GLU	TYR	LEU	HIS	SER	LEU
17	ASP	LEU	ILE	TYR	ARG	ASP	LEU	LYS	PRO	GLU
18	ASN	LEU	LEU	ILE	ASP	GLN	GLN	GLY	TYR	ILE
19	GLN	VAL	THR	ASP	PHE	GLY	PHE	ALA	LYS	ARG
20	VAL	LYS	GLY	ARG	THR	TRP	THR	LEU	CYS	GLY
21	THR	PRO	GLU	TYR	LEU	ALA	PRO	GLU	ILE	ILE
22	LEU	SER	LYS	GLY	TYR	ASN	LYS	ALA	VAL	ASP
23	TRP	TRP	ALA	LEU	GLY	VAL	LEU	ILE	TYR	GLU
24	MET	ALA	ALA	GLY	TYR	PRO	PRO	PHE	PHE	ALA
25	ASP	GLN	PRO	ILE	GLN	ILE	TYR	GLU	LYS	ILE
26	VAL	SER	GLY	LYS	VAL	ARG	PHE	PRO	SER	HIS
27	PHE	SER	SER	ASP	LEU	LYS	ASP	LEU	LEU	ARG
28	ASN	LEU	LEU	GLN	VAL	ASP	LEU	THR	LYS	ARG
29	PHE	GLY	ASN	LEU	LYS	ASN	GLY	VAL	ASN	ASP
30	ILE	LYS	ASN	HIS	LYS	TRP	PHE	ALA	THR	THR
31	ASP	TRP	ILE	ALA	ILE	TYR	GLN	ARG	LYS	VAL
32	GLU	ALA	PRO	PHE	ILE	PRO	LYS	PHE	LYS	GLY
33	PRO	GLY	ASP	THR	SER	ASN	PHE	ASP	ASP	TYR
34	GLU	GLU	GLU	GLU	ILE	ARG	VAL	SER	ILE	ASN
35	GLU	LYS	CYS	GLY	LYS	GLU	PHE	THR	GLU	PHE

1	GLY	ASN	ALA	ALA	ALA	ALA	LYS	LYS	GLY	SER
2	GLU	GLN	GLU	SER	VAL	LYS	GLU	PHE	LEU	ALA
3	LYS	ALA	LYS	GLU	ASP	PHE	LEU	LYS	LYS	TRP
4	GLU	THR	PRO	SER	GLN	ASN	THR	ALA	GLN	LEU
5	ASP	GLN	PHE	ASP	ARG	ILE	LYS	THR	LEU	GLY
6	THR	GLY	SER	PHE	GLY	ARG	VAL	MET	LEU	VAL
7	LYS	HIS	LYS	GLU	SER	GLY	ASN	HIS	TYR	ALA
8	MET	LYS	ILE	LEU	ASP	LYS	GLN	LYS	VAL	VAL
9	LYS	LEU	LYS	GLN	ILE	GLU	HIS	THR	LEU	ASN
10	GLU	LYS	ARG	ILE	LEU	GLN	ALA	VAL	ASN	PHE
11	PRO	PHE	LEU	VAL	LYS	LEU	GLU	PHE	SER	PHE
12	LYS	ASP	ASN	SER	ASN	LEU	TYR	MET	VAL	MET
13	GLU	TYR	VAL	ALA	GLY	GLY	GLU	MET	PHE	SER
14	HIS	LEU	ARG	ARG	ILE	GLY	ARG	PHE	SER	GLU
15	PRO	HIS	ALA	ARG	PHE	TYR	ALA	ALA	GLN	ILE
16	VAL	LEU	THR	PHE	GLU	TYR	LEU	HIS	SER	LEU
17	ASP	LEU	ILE	TYR	ARG	ASP	LEU	LYS	PRO	GLU
18	ASN	LEU	LEU	ILE	ASP	GLN	GLN	GLY	TYR	ILE
19	GLN	VAL	THR	ASP	PHE	GLY	PHE	ALA	LYS	ARG
20	VAL	LYS	GLY	ARG	THR	TRP	THR	LEU	CYS	GLY
21	THR	PRO	GLU	TYR	LEU	ALA	PRO	GLU	ILE	ILE
22	LEU	SER	LYS	GLY	TYR	ASN	LYS	ALA	VAL	ASP
23	TRP	TRP	ALA	LEU	GLY	VAL	LEU	ILE	TYR	GLU
24	MET	ALA	ALA	GLY	TYR	PRO	PRO	PHE	PHE	ALA
25	ASP	GLN	PRO	ILE	GLN	ILE	TYR	GLU	LYS	ILE
26	VAL	SER	GLY	LYS	VAL	ARG	PHE	PRO	SER	HIS
27	PHE	SER	SER	ASP	LEU	LYS	ASP	LEU	LEU	ARG
28	ASN	LEU	LEU	GLN	VAL	ASP	LEU	THR	LYS	ARG
29	PHE	GLY	ASN	LEU	LYS	ASN	GLY	VAL	ASN	ASP
30	ILE	LYS	ASN	HIS	LYS	TRP	PHE	ALA	THR	THR
31	ASP	TRP	ILE	ALA	ILE	TYR	GLN	ARG	LYS	VAL
32	GLU	ALA	PRO	PHE	ILE	PRO	LYS	PHE	LYS	GLY
33	PRO	GLY	ASP	THR	SER	ASN	PHE	ASP	ASP	TYR
34	GLU	GLU	GLU	GLU	ILE	ARG	VAL	SER	ILE	ASN
35	GLU	LYS	CYS	GLY	LYS	GLU	PHE	THR	GLU	PHE