BMRB Entry 25019

Name: Sequential backbone HN, N, Ca and Cb assignments of E.coli dihydrofolate reductase-folate binary complex at pH 7.0 and 308 K
Published: 2014-07-14

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR25019

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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:

Sequential backbone HN, N, Ca and Cb assignments of E.coli dihydrofolate reductase-folate binary complex at pH 7.0 and 308 K

Deposition date:

2014-06-13

Original release date:

2014-07-14

Authors:

Puthenpurackal Narayanan, Sunilkumar; Maeno, Akihiro; Wada, Yuji; Tate, Shin-ichi; Akasaka, Kazuyuki

Citation:

Citation: Puthenpurackal Narayanan, Sunilkumar; Maeno, Akihiro; Wada, Yuji; Tate, Shin-ichi; Akasaka, Kazuyuki. "Sequential backbone resonance assignments of the E. coli dihydrofolate reductase Gly67Val mutant: folate complex" Biomol. NMR Assign. ., .-. (2015).
PubMed: 26482924

Assembly members:

Assembly members:
DHFR, polymer, 159 residues, Formula weight is not available
entity_FOL, non-polymer, 441.397 Da.

Natural source:

Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Bacteria Kingdom: not available Genus/species: Escherichia coli

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pTP64-1

Entity Sequences (FASTA):

Entity Sequences (FASTA):
DHFR: MISLIAALAVDRVIGMENAM PWNLPADLAWFKRNTLNKPV IMGRHTWESIGRPLPGRKNI ILSSQPGTDDRVTWVKSVDE AIAACGDVPEIMVIGGGRVY EQFLPKAQKLYLTHIDAEVE GDTHFPDYEPDDWESVFSEF HDADAQNSHSYCFEILERR

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	295
15N chemical shifts	140
1H chemical shifts	140

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	DHFR	1
2	folate	2

Entities:

Entity 1, DHFR 159 residues - Formula weight is not available

1

MET

ILE

SER

LEU

ILE

ALA

LEU

ALA

VAL

2

ASP

ARG

VAL

ILE

GLY

MET

GLU

ASN

ALA

MET

3

PRO

TRP

ASN

LEU

PRO

ALA

ASP

LEU

ALA

TRP

4

PHE

LYS

ARG

ASN

THR

LEU

ASN

LYS

PRO

VAL

5

ILE

MET

GLY

ARG

HIS

THR

TRP

GLU

SER

ILE

6

GLY

ARG

PRO

LEU

PRO

GLY

ARG

LYS

ASN

ILE

7

ILE

LEU

SER

GLN

PRO

GLY

THR

ASP

8

ARG

VAL

THR

TRP

VAL

LYS

SER

VAL

ASP

GLU

9

ALA

ILE

ALA

CYS

GLY

ASP

VAL

PRO

GLU

10

ILE

MET

VAL

ILE

GLY

ARG

VAL

TYR

11

GLU

GLN

PHE

LEU

PRO

LYS

ALA

GLN

LYS

LEU

12

TYR

LEU

THR

HIS

ILE

ASP

ALA

GLU

VAL

GLU

13

GLY

ASP

THR

HIS

PHE

PRO

ASP

TYR

GLU

PRO

14

ASP

TRP

GLU

SER

VAL

PHE

SER

GLU

PHE

15

HIS

ASP

ALA

ASP

ALA

GLN

ASN

SER

HIS

SER

16

TYR

CYS

PHE

GLU

ILE

LEU

GLU

ARG

Entity 2, folate - C19 H19 N7 O6 - 441.397 Da.

1

FOL

Samples:

sample_1: DHFR, [U-100% 13C; U-100% 15N], 1.2 mM; folate 1.2 mM; TRIS buffer 20 mM

sample_conditions_1: ionic strength: 0.01715 mM; pH: 7; pressure: 1 atm; temperature: 308 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1

Software:

CCPNMR, CCPN - chemical shift assignment

NMR spectrometers:

Bruker DMX 600 MHz

Related Database Links:

BMRB	11492 4554
PDB	1DDR 1DDS 1DHI 1DHJ 1DRA 1DRB 1DRE 1DRH 1DYH 1DYI 1DYJ 1JOL 1JOM 1RA1 1RA2 1RA3 1RA8 1RA9 1RB2 1RB3 1RC4 1RD7 1RE7 1RF7 1RG7 1RH3 1RX1 1RX2 1RX3 1RX4 1RX5 1RX6 1RX7 1RX8 1RX9 1TDR 2ANO 2ANQ 2DRC 2INQ 3DAU 3DRC 3K74 3KFY 3OCH 3QL0 3QL3 3QYL 3QYO 3R33 4DFR 4EIG 4EIZ 4EJ1 4FHB 4I13 4I1N 4KJJ 4KJK 4KJL 4NX6 4NX7 4P3Q 4P3R 4P66 4P68 4PSS 4PST 4PSY 4PTH 4PTJ 4QLE 4QLF 4QLG 4RGC 5CC9 5CCC 5DFR 6DFR 7DFR
DBJ	BAA05974 BAB33474 BAB96616 BAG75573 BAI23410
EMBL	CAA28755 CAD01243 CAP74618 CAQ30568 CAQ87642
GB	AAA87976 AAC73159 AAG54351 AAN41711 AAN78554
PIR	AC0513
REF	NP_308078 NP_414590 NP_454699 NP_706004 WP_000378105
SP	P0ABQ4 P0ABQ5 P0ABQ6
AlphaFold	P0ABQ4 P0ABQ5 P0ABQ6

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