BMRB Entry 31080

Name: BIVALENT INTERACTIONS OF PIN1 WITH THE C-TERMINAL TAIL OF PKC
Published: 2024-04-30

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PDB ID: 8sg2
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR31080
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:

BIVALENT INTERACTIONS OF PIN1 WITH THE C-TERMINAL TAIL OF PKC

Deposition date:

2023-04-11

Original release date:

2024-04-30

Authors:

Dixit, K.; Yang, Y.; Chen, X.; Igumenova, T.

Citation:

Citation: Dixit, K.; Yang, Y.; Chen, X.; Igumenova, T.. "Sequestration Without Isomerization: Non-Catalytic Role of Pin1 in PKC Regulation" .

Assembly members:

Assembly members:
entity_1, polymer, 163 residues, 18271.309 Da.
entity_2, polymer, 25 residues, 2852.888 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 BL21(DE3) Vector: PET SUMO

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MADEEKLPPGWEKRMSRSSG RVYYFNHITNASQWERPSGN SSSGGKNGQGEPARVRCSHL LVKHSQSRRPSSWRQEKITR TKEEALELINGYIQKIKSGE EDFESLASQFSDCSSAKARG DLGAFSRGQMQKPFEDASFA LRTGEMSGPVFTDSGIHIIL RTE
entity_2: XVLXPPDQEVIRNIDQSEFE GFXFX

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
- assigned_chemical_shifts_2
spectral_peak_list

Data type	Count
13C chemical shifts	678
15N chemical shifts	187
1H chemical shifts	1095

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1
2	unit_2	2

Entities:

Entity 1, unit_1 163 residues - 18271.309 Da.

1

MET

ALA

ASP

GLU

LYS

LEU

PRO

GLY

2

TRP

GLU

LYS

ARG

MET

SER

ARG

SER

GLY

3

ARG

VAL

TYR

PHE

ASN

HIS

ILE

THR

ASN

4

ALA

SER

GLN

TRP

GLU

ARG

PRO

SER

GLY

ASN

5

SER

GLY

LYS

ASN

GLY

GLN

GLY

6

GLU

PRO

ALA

ARG

VAL

ARG

CYS

SER

HIS

LEU

7

LEU

VAL

LYS

HIS

SER

GLN

SER

ARG

PRO

8

SER

TRP

ARG

GLN

GLU

LYS

ILE

THR

ARG

9

THR

LYS

GLU

ALA

LEU

GLU

LEU

ILE

ASN

10

GLY

TYR

ILE

GLN

LYS

ILE

LYS

SER

GLY

GLU

11

GLU

ASP

PHE

GLU

SER

LEU

ALA

SER

GLN

PHE

12

SER

ASP

CYS

SER

ALA

LYS

ALA

ARG

GLY

13

ASP

LEU

GLY

ALA

PHE

SER

ARG

GLY

GLN

MET

14

GLN

LYS

PRO

PHE

GLU

ASP

ALA

SER

PHE

ALA

15

LEU

ARG

THR

GLY

GLU

MET

SER

GLY

PRO

VAL

16

PHE

THR

ASP

SER

GLY

ILE

HIS

ILE

LEU

17

ARG

THR

GLU

Entity 2, unit_2 25 residues - 2852.888 Da.

1

ACE

VAL

LEU

TPO

PRO

ASP

GLN

GLU

VAL

2

ILE

ARG

ASN

ILE

ASP

GLN

SER

GLU

PHE

GLU

3

GLY

PHE

SEP

PHE

NH2

Samples:

sample_1: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, [U-13C; U-15N], 1.05 mM; The C-terminal tail of PKC 0.9 mM; imidazole, [U-100% 2H], 10 mM; potassium chloride 100 mM; TCEP 1 mM; sodium azide 0.02 % w/v

sample_2: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, [U-13C; U-15N], 1.05 mM; The C-terminal tail of PKC 0.9 mM; imidazole, [U-100% 2H], 10 mM; potassium chloride 100 mM; TCEP 1 mM; sodium azide 0.02 % w/v

sample_3: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, [U-13C; U-15N], 1 mM; The C-terminal tail of PKC 1.3 mM; imidazole, [U-100% 2H], 10 mM; potassium chloride 100 mM; TCEP 1 mM; sodium azide 0.02 % w/v

sample_4: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, [U-13C; U-15N], 0.8 mM; The C-terminal tail of PKC 5.5 mM; imidazole, [U-100% 2H], 10 mM; potassium chloride 100 mM; TCEP 1 mM; sodium azide 0.02 % w/v

sample_5: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, [U-13C; U-15N], 0.5 mM; The C-terminal tail of PKC 1.8 mM; imidazole, [U-100% 2H], 10 mM; potassium chloride 100 mM; TCEP 1 mM; sodium azide 0.02 % w/v

sample_6: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, [U-13C; U-15N], 0.5 mM; The C-terminal tail of PKC 2.5 mM; imidazole, [U-100% 2H], 10 mM; potassium chloride 100 mM; TCEP 1 mM; sodium azide 0.02 % w/v

sample_7: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, [U-13C; U-15N], 1 mM; The C-terminal tail of PKC 1.5 mM; imidazole, [U-100% 2H], 10 mM; potassium chloride 100 mM; TCEP 1 mM; sodium azide 0.02 % w/v

sample_8: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, [U-13C; U-15N], 1.3 mM; The C-terminal tail of PKC 1 mM; imidazole, [U-100% 2H], 10 mM; potassium chloride 100 mM; TCEP 1 mM; sodium azide 0.02 % w/v

sample_9: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, [U-13C; U-15N], 0.8 mM; The C-terminal tail of PKC 1.3 mM; imidazole, [U-100% 2H], 10 mM; potassium chloride 100 mM; TCEP 1 mM; sodium azide 0.02 % w/v

sample_conditions_1: ionic strength: 0.1 M; pH: 6.66; pressure: 1 atm; temperature: 298 K

sample_conditions_2: ionic strength: 0.1 M; pH: 6.66; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D [15N,1H] HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC NH2	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D C(CO)NH	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCACO	sample_1	isotropic	sample_conditions_1
3D HNHA	sample_1	isotropic	sample_conditions_1
3D HNHB	sample_1	isotropic	sample_conditions_1
3D H(CCO)NH	sample_1	isotropic	sample_conditions_1
3D 15N-EDITED NOESY- HSQC	sample_1	isotropic	sample_conditions_1
3D [F1] 13C,15N-FILTERED NOESY-15N-HSQC	sample_1	isotropic	sample_conditions_1
3D [F1] 13C,15N-FILTERED NOESY-13C-HSQC	sample_2	isotropic	sample_conditions_2
3D 13C-EDITED NOESY- HSQC	sample_2	isotropic	sample_conditions_2
3D 13Caro-EDITED NOESY- HSQC	sample_2	isotropic	sample_conditions_2
2D CT [13C, 1H] HSQC	sample_2	isotropic	sample_conditions_2
2D CT 1H-13C AROMATIC HSQC	sample_2	isotropic	sample_conditions_2
3D HCCH-TOCSY	sample_2	isotropic	sample_conditions_2
3D HCCH-COSY	sample_2	isotropic	sample_conditions_2
2D (HB)CB(CGCDCE)HE	sample_1	isotropic	sample_conditions_1
2D (HB)CB(CGCD)HD	sample_1	isotropic	sample_conditions_1
2D [F1] 13C, 15N- FILTERED NOESY	sample_3	isotropic	sample_conditions_1
2D [F2] 13C,15N- FILTERED NOESY	sample_3	isotropic	sample_conditions_1
2D [F1,F2] 13C,15N-FILTERED NOESY	sample_3	isotropic	sample_conditions_1
2D [F1,F2] 13C,15N-FILTERED TOCSY	sample_3	isotropic	sample_conditions_1
3D [F1] 13C,15N-FILTERED NOESY-15N-HSQC	sample_4	isotropic	sample_conditions_1
3D [F1] 13C, 15N-FILTERED NOESY- 13Caro-HSQC	sample_4	isotropic	sample_conditions_1
2D [F1] 13C,15N- FILTERED NOESY	sample_5	isotropic	sample_conditions_1
2D [F2] 13C,15N- FILTERED NOESY	sample_5	isotropic	sample_conditions_1
2D [F1,F2] 13C,15N-FILTERED NOESY	sample_5	isotropic	sample_conditions_1
2D [F1,F2] 13C,15N-FILTERED TOCSY	sample_5	isotropic	sample_conditions_1
3D [F1] 13C,15N-FILTERED NOESY-15N-HSQC	sample_6	isotropic	sample_conditions_1
3D [F1] 13C, 15N-FILTERED NOESY- 13Caro-HSQC	sample_6	isotropic	sample_conditions_1
3D [F1] 13C, 15N-FILTERED NOESY- 13Cali-HSQC	sample_6	isotropic	sample_conditions_1
2D [15N,1H] HSQC	sample_6	isotropic	sample_conditions_1
2D CT [13C, 1H] HSQC	sample_6	isotropic	sample_conditions_1
3D HNCACB	sample_6	isotropic	sample_conditions_1
3D [F1] 13C,15N-FILTERED NOESY-15N-HSQC	sample_7	isotropic	sample_conditions_1
3D [F1] 13C,15N-FILTERED NOESY-13C-HSQC	sample_7	isotropic	sample_conditions_1
2D [15N,1H] HSQC	sample_7	isotropic	sample_conditions_1
2D CT [13C, 1H] HSQC	sample_7	isotropic	sample_conditions_1
3D [F1] 13C,15N-FILTERED NOESY-15N-HSQC	sample_8	isotropic	sample_conditions_1
3D [F1] 13C,15N-FILTERED NOESY-13C-HSQC	sample_8	isotropic	sample_conditions_1
2D [F1] 13C, 15N- FILTERED NOESY	sample_9	isotropic	sample_conditions_1
2D [F2] 13C, 15N- FILTERED NOESY	sample_9	isotropic	sample_conditions_1
2D [F1,F2] 13C,15N-FILTERED NOESY	sample_9	isotropic	sample_conditions_1
2D [F1,F2] 13C,15N-FILTERED TOCSY	sample_9	isotropic	sample_conditions_1

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