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PDB ID: 12kl
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR31301
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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Name: SSNMR Structure of Anti-necroptosis Viral: Human Functional Hetero-amyloid M45:RIPK3
Published: 2026-04-29

Title:

SSNMR Structure of Anti-necroptosis Viral: Human Functional Hetero-amyloid M45:RIPK3

Deposition date:

2026-04-09

Original release date:

2026-04-29

Authors:

He, C.; Varghese, N.; Keeler, E.; Pham, C.; Xie, T.; Williams, B.; Tetter, S.; Semaan, C.; Wilde, K.; Brown, S.; Bouwer, J.; Gambin, Y.; Sierecki, E.; Steain, M.; Zhou, R.; Sunde, M.; McDermott, A.

Citation:

Citation: He, C.; Varghese, N.; Keeler, E.; Pham, C.; Xie, T.; Williams, B.; Tetter, S.; Seaman, C.; Wilde, K.; Brown, S.; Bouwer, J.; Gambin, Y.; Sierecki, E.; Steain, M.; Zhou, R.; Sunde, M.; McDermott, A.. "Structural Studies of an Anti-necroptosis Viral: Human Functional Hetero-amyloid M45:RIPK3 using SSNMR" .

Assembly members:

Assembly members:
entity_1, polymer, 133 residues, 14196.481 Da.
entity_2, polymer, 92 residues, 9808.812 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):
entity_1: GSSSDSMAQPPQTPETSTFR NQMPSPTSTGTPSPGPRGNQ GAERQGMNWSCRTPEPNPVT GRPLVNIYNCSGVQVGDNNY LTMQQTTALPTWGLAPSGKG RGLQHPPPVGSQEGPKDPEA WSRPQGWYNHSGK
entity_2: GSMDRQPKVYSDPDNGFFFL DVPMPDDGQGGQQTATTAAG GAFGVGGGHSVPYVRIMNGV SGIQIGNHNAMSIASCWSPS YTDRRRRSYPKT

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	222
15N chemical shifts	55

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1
2	unit_2	1
3	unit_3	1
4	unit_4	1
5	unit_5	2
6	unit_6	2
7	unit_7	2
8	unit_8	2

Entities:

Entity 1, unit_1 133 residues - 14196.481 Da.

1

GLY

SER

ASP

SER

MET

ALA

GLN

PRO

2

PRO

GLN

THR

PRO

GLU

THR

SER

THR

PHE

ARG

3

ASN

GLN

MET

PRO

SER

PRO

THR

SER

THR

GLY

4

THR

PRO

SER

PRO

GLY

PRO

ARG

GLY

ASN

GLN

5

GLY

ALA

GLU

ARG

GLN

GLY

MET

ASN

TRP

SER

6

CYS

ARG

THR

PRO

GLU

PRO

ASN

PRO

VAL

THR

7

GLY

ARG

PRO

LEU

VAL

ASN

ILE

TYR

ASN

CYS

8

SER

GLY

VAL

GLN

VAL

GLY

ASP

ASN

TYR

9

LEU

THR

MET

GLN

THR

ALA

LEU

PRO

10

THR

TRP

GLY

LEU

ALA

PRO

SER

GLY

LYS

GLY

11

ARG

GLY

LEU

GLN

HIS

PRO

VAL

GLY

12

SER

GLN

GLU

GLY

PRO

LYS

ASP

PRO

GLU

ALA

13

TRP

SER

ARG

PRO

GLN

GLY

TRP

TYR

ASN

HIS

14

SER

GLY

LYS

Entity 2, unit_5 92 residues - 9808.812 Da.

1

GLY

SER

MET

ASP

ARG

GLN

PRO

LYS

VAL

TYR

2

SER

ASP

PRO

ASP

ASN

GLY

PHE

LEU

3

ASP

VAL

PRO

MET

PRO

ASP

GLY

GLN

GLY

4

GLY

GLN

THR

ALA

THR

ALA

GLY

5

GLY

ALA

PHE

GLY

VAL

GLY

HIS

SER

6

VAL

PRO

TYR

VAL

ARG

ILE

MET

ASN

GLY

VAL

7

SER

GLY

ILE

GLN

ILE

GLY

ASN

HIS

ASN

ALA

8

MET

SER

ILE

ALA

SER

CYS

TRP

SER

PRO

SER

9

TYR

THR

ASP

ARG

SER

TYR

PRO

10

LYS

THR

Samples:

sample_1: M45, [U-13C; U-15N], 5 ± 1 mM; RIPK3 5 ± 1 mM

sample_2: M45 5 ± 1 mM; RIPK3, [U-13C; U-15N], 5 ± 1 mM

sample_3: RIPK3, [U-13C; U-15N], 5 ± 1 mM

sample_4: M45, [U-13C; U-15N], 5 ± 1 mM

sample_5: M45, [1,3-13C-glycerol, 15N], 5 ± 1 mM; RIPK3 5 ± 1 mM

sample_6: M45, [2-13C-glycerol, 15N], 5 ± 1 mM; RIPK3 5 ± 1 mM

sample_7: M45 5 ± 1 mM; RIPK3, [1,3-13C-glycerol, 15N], 5 ± 1 mM

sample_8: M45 5 ± 1 mM; RIPK3, [2-13C-glycerol, 15N], 5 ± 1 mM

sample_9: M45, [1,3-13C-glycerol, 15N], 5 ± 1 mM; RIPK3, [2-13C-glycerol, 15N], 5 ± 1 mM

sample_10: M45, [2-13C-glycerol, 15N], 5 ± 1 mM; RIPK3, [1,3-13C-glycerol, 15N], 5 ± 1 mM

sample_conditions_1: ionic strength: 50 mM; pH: 7.4; pressure: 1 atm; temperature: 285 K

Experiments:

Name	Sample	Sample state	Sample conditions
DARR 75ms	sample_1	isotropic	sample_conditions_1
N(CO)CX	sample_1	isotropic	sample_conditions_1
N(CA)CX	sample_1	isotropic	sample_conditions_1
CA(N)CO	sample_1	isotropic	sample_conditions_1
NCA	sample_1	isotropic	sample_conditions_1
NCA	sample_2	isotropic	sample_conditions_1
DARR 75ms	sample_2	isotropic	sample_conditions_1
DARR 350ms	sample_6	isotropic	sample_conditions_1
CA(N)CO	sample_2	isotropic	sample_conditions_1
N(CA)CX	sample_2	isotropic	sample_conditions_1
N(CO)CX	sample_2	isotropic	sample_conditions_1
DARR 75ms	sample_4	isotropic	sample_conditions_1
TEDOR 7.2ms	sample_9	isotropic	sample_conditions_1
DARR 500ms	sample_10	isotropic	sample_conditions_1
DARR 500ms	sample_9	isotropic	sample_conditions_1
DARR 350ms	sample_8	isotropic	sample_conditions_1
DARR 350ms	sample_7	isotropic	sample_conditions_1
DARR 350ms	sample_5	isotropic	sample_conditions_1
NCACX	sample_2	isotropic	sample_conditions_1
NCOCX	sample_2	isotropic	sample_conditions_1
NCACX	sample_1	isotropic	sample_conditions_1
CANCO	sample_1	isotropic	sample_conditions_1
NCOCX	sample_4	isotropic	sample_conditions_1
TEDOR 5.7ms	sample_10	isotropic	sample_conditions_1
NHHC 500 us	sample_10	isotropic	sample_conditions_1
DARR 400ms	sample_10	isotropic	sample_conditions_1
NCA 4ms	sample_3	isotropic	sample_conditions_1
CORD 50ms	sample_3	isotropic	sample_conditions_1
DARR 50ms	sample_3	isotropic	sample_conditions_1
NCA	sample_4	isotropic	sample_conditions_1

Software:

TopSpin, Bruker Biospin - processing

CcpNmr Analysis, CCPN - chemical shift assignment, peak picking

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

NMR spectrometers:

Bruker AVANCE NEO 750 MHz
Bruker AVANCE 900 MHz

BMRB Entry 31301