BMRB Entry 17946

Name: Aliphatic 1H, 13C, and 15N chemical shift assignments of dihydrofolate reductase from the psychropiezophile Moritella profunda in complex with NADP+ and folate
Published: 2011-09-23

Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR17946

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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:

Aliphatic 1H, 13C, and 15N chemical shift assignments of dihydrofolate reductase from the psychropiezophile Moritella profunda in complex with NADP+ and folate

Deposition date:

2011-09-19

Original release date:

2011-09-23

Authors:

Loveridge, E.; Williams, Christopher; Whittaker, Sara; Gunther, Ulrich; Crump, Matthew; Allemann, Rudolf

Citation:

Citation: Loveridge, E. Joel; Matthews, Stella; Williams, Christopher; Whittaker, Sara B-M; Gunther, Ulrich; Evans, Rhiannon; Dawson, William; Crump, Matthew; Allemann, Rudolf. "Aliphatic (1)H, (13)C and (15)N chemical shift assignments of dihydrofolate reductase from the psychropiezophile Moritella profunda in complex with NADP(+) and folate." Biomol. NMR Assignments 7, 61-64 (2013).
PubMed: 22415546

Assembly members:

Assembly members:
Dihydrofolate_reductase_from_Moritella_profunda, polymer, 162 residues, 18291.8 Da.
NAP, non-polymer, 743.405 Da.
FOL, non-polymer, 441.397 Da.

Natural source:

Natural source: Common Name: Moritella profunda Taxonomy ID: 111291 Superkingdom: Bacteria Kingdom: not available Genus/species: Moritella profunda

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pJGetit

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Dihydrofolate_reductase_from_Moritella_profunda: MIVSMIAALANNRVIGLDNK MPWHLPAELQLFKRATLGKP IVMGRNTFESIGRPLPGRLN IVLSRQTDYQPEGVTVVATL EDAVVAAGDVEELMIIGGAT IYNQCLAAADRLYLTHIELT TEGDTWFPDYEQYNWQEIEH ESYAADDKNPHNYRFSLLER VK

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	665
15N chemical shifts	169
1H chemical shifts	1062

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Dihydrofolate reductase from Moritella profunda	1
2	NADP+	2
3	Folate	3

Entities:

Entity 1, Dihydrofolate reductase from Moritella profunda 162 residues - 18291.8 Da.

1

MET

ILE

VAL

SER

MET

ILE

ALA

LEU

ALA

2

ASN

ARG

VAL

ILE

GLY

LEU

ASP

ASN

LYS

3

MET

PRO

TRP

HIS

LEU

PRO

ALA

GLU

LEU

GLN

4

LEU

PHE

LYS

ARG

ALA

THR

LEU

GLY

LYS

PRO

5

ILE

VAL

MET

GLY

ARG

ASN

THR

PHE

GLU

SER

6

ILE

GLY

ARG

PRO

LEU

PRO

GLY

ARG

LEU

ASN

7

ILE

VAL

LEU

SER

ARG

GLN

THR

ASP

TYR

GLN

8

PRO

GLU

GLY

VAL

THR

VAL

ALA

THR

LEU

9

GLU

ASP

ALA

VAL

ALA

GLY

ASP

VAL

10

GLU

LEU

MET

ILE

GLY

ALA

THR

11

ILE

TYR

ASN

GLN

CYS

LEU

ALA

ASP

12

ARG

LEU

TYR

LEU

THR

HIS

ILE

GLU

LEU

THR

13

THR

GLU

GLY

ASP

THR

TRP

PHE

PRO

ASP

TYR

14

GLU

GLN

TYR

ASN

TRP

GLN

GLU

ILE

GLU

HIS

15

GLU

SER

TYR

ALA

ASP

LYS

ASN

PRO

16

HIS

ASN

TYR

ARG

PHE

SER

LEU

GLU

ARG

17

VAL

LYS

Entity 2, NADP+ - C21 H28 N7 O17 P3 - 743.405 Da.

1

NAP

Entity 3, Folate - C19 H19 N7 O6 - 441.397 Da.

1

FOL

Samples:

MpDHFR: Dihydrofolate reductase from Moritella profunda, [U-13C; U-15N], 1.3 mM; NADP+ 6 mM; Folic acid 6 mM; potassium phosphate 50 mM; sodium chloride 1 mM; beta-mercaptoethanol 10 mM

sample_conditions_1: ionic strength: 50 mM; pH: 7.0; pressure: 1 atm; temperature: 291 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	MpDHFR	isotropic	sample_conditions_1
3D HNCA	MpDHFR	isotropic	sample_conditions_1
3D HN(CO)CA	MpDHFR	isotropic	sample_conditions_1
3D HNCACB	MpDHFR	isotropic	sample_conditions_1
3D CBCA(CO)NH	MpDHFR	isotropic	sample_conditions_1
3D C(CO)NH	MpDHFR	isotropic	sample_conditions_1
3D H(CCO)NH	MpDHFR	isotropic	sample_conditions_1
3D HCCH-TOCSY	MpDHFR	isotropic	sample_conditions_1
3D HNCO	MpDHFR	isotropic	sample_conditions_1
3D HN(CA)CO	MpDHFR	isotropic	sample_conditions_1
3D 1H-15N NOESY	MpDHFR	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	MpDHFR	isotropic	sample_conditions_1

Software:

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

NMR spectrometers:

Varian VNMRS 600 MHz
Varian INOVA 900 MHz

PDB	2ZZA 3IA4 3IA5
DBJ	BAI50910 BAO02847
EMBL	CAD32276
GB	EDM69127
REF	WP_043993544