Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR53910

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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:

Ignicoccus islandicus MDH assignment of backbone and sidechains through solution-state and MAS NMR

Deposition date:

2026-07-10

Original release date:

2026-07-23

Authors:

Napoli, Federico; Schanda, Paul

Citation:

Citation: Napoli, Federico; Schanda, Paul. "Ignicoccus islandicus MDH assignment of backbone and sidechains through solution-state and MAS NMR " The BMRB entry is the only known published source for the data..

Assembly members:

Assembly members:
entity_1, polymer, 310 residues, Formula weight is not available

Natural source:

Natural source: Common Name: Ignicoccus islandicus Taxonomy ID: 54259 Superkingdom: not available Kingdom: Thermoproteati Genus/species: Ignicoccus islandicus

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET-20b

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MARIPYKVAVIGTGRVGATF AYTMAVVPGIARMTLVDVVP GLAKGVMEDIKHAAAVFRRS ITVEAFEDVSKVENADAIVI TAGKPRKADMSRRDLANVNA QIIRDIGDKLRDRNPGALYV VVTNPVDVMTMVLDDVIGSK GTVIGTGTSLDTFRFRAAVS ELLNVPIVAVDGYVVGEHGE EAFVAWSTVTIKGIHIDQYI KERNINISREQIEKYVKDVA ASIIASQGATIWGPAATFQE IVVSHLANESKIIPISLPQN IEGVGRVAVSVPTIISGRLK PLVQLLNEEEQERLKRAAKA IRNVYESILT

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	1137
15N chemical shifts	278
1H chemical shifts	732

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Ignicoccus islandicus malate dehydrogenase, chain 1	1
2	Ignicoccus islandicus malate dehydrogenase, chain 2	1
3	Ignicoccus islandicus malate dehydrogenase, chain 3	1
4	Ignicoccus islandicus malate dehydrogenase, chain 4	1

Entities:

Entity 1, Ignicoccus islandicus malate dehydrogenase, chain 1 310 residues - Formula weight is not available

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

Samples:

sample_1: TRIS 50 mM; NaCl 50 mM; entity_1, [U-2H; U-13C; U-15N], mM

sample_2: TRIS 50 mM; NaCl 50 mM; entity_1, [U-13C; U-15N], mM

sample_3: TRIS 50 mM; NaCl 50 mM; entity_1, [U-2H; U-13C; U-15N], mM

sample_4: TRIS 50 mM; NaCl 50 mM; entity_1, [U-2H; U-13C; U-15N], mM

sample_5: TRIS 50 mM; NaCl 50 mM; entity_1, [U-2H; U-15N], mM

sample_6: TRIS 50 mM; NaCl 50 mM; entity_1, [U-2H; U-15N], mM

sample_7: TRIS 50 mM; NaCl 50 mM; entity_1, [U-2H; U-15N], mM

sample_conditions_1: pH: 7; temperature: 318.5 K

Experiments:

Name	Sample	Sample state	Sample conditions
4D CANCOCX	sample_7	anisotropic	sample_conditions_1
4D CONCACX	sample_7	anisotropic	sample_conditions_1
3D hcaCBcaNH	sample_1	anisotropic	sample_conditions_1
4D hcaCBcaCONH	sample_2	anisotropic	sample_conditions_1
4D hcaCBCANH	sample_2	anisotropic	sample_conditions_1
4D hCACONH	sample_2	anisotropic	sample_conditions_1
3D hCANH	sample_2	anisotropic	sample_conditions_1
4D hCOCANH	sample_2	anisotropic	sample_conditions_1
3D hCONH	sample_2	anisotropic	sample_conditions_1
4D hNCAcoNH	sample_2	anisotropic	sample_conditions_1
3D hNcocaNH	sample_2	anisotropic	sample_conditions_1
2D 1H-13C HMQC	sample_3	isotropic	sample_conditions_1
2D 1H-13C HMQC	sample_5	isotropic	sample_conditions_1
2D 1H-13C HMQC	sample_6	isotropic	sample_conditions_1
3D HMCB-CC-HMQC	sample_3	isotropic	sample_conditions_1
3D H-C-C TOCSY	sample_4	isotropic	sample_conditions_1

Software:

CcpNMR - chemical shift assignment

NMR spectrometers:

Bruker NEO 700 MHz
Bruker NEO 600 MHz
Bruker AVANCE NEO 800 MHz

BMRB Entry 53910