BMRB Entry 26694

Name: Backbone resonance assignments for S. aureus S1 DHFR complexed with NADPH and Trimethoprim
Published: 2015-12-01

Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR26694

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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:

Backbone resonance assignments for S. aureus S1 DHFR complexed with NADPH and Trimethoprim

Deposition date:

2015-10-26

Original release date:

2015-12-01

Authors:

Sahasrabudhe, Parag

Citation:

Citation: Sahasrabudhe, Parag; Withka, Jane. "Driving Drug Discovery with Biophysical Information Application to Staphylococcus aureus Dihydrofolate Reductase (DHFR)" .

Assembly members:

Assembly members:
S1-DHFR, polymer, 160 residues, Formula weight is not available
entity_NDP, non-polymer, 745.421 Da.
entity_TOP, non-polymer, 290.318 Da.

Natural source:

Natural source: Common Name: Staphylococcus aureus Taxonomy ID: 1280 Superkingdom: Bacteria Kingdom: not available Genus/species: Staphylococcus aureus

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
S1-DHFR: TLSIIVAHDKQRVIGYQNQL PWHLPNDLKHIKQLTTGNTL VMARKTFESIGKPLPNRRNV VLTNQASFHHEGVDVINSLD EIKELSGHVFIFGGQTLYEA MIDQVDDMYITVIDGKFQGD TFFPPYTFEDWEVESSVEGQ LDEKNTIPHTFLHLVRRKGK

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	440
15N chemical shifts	142
1H chemical shifts	142

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	S1-DHFR	1
2	NADPH	2
3	TRIMETHOPRIM	3

Entities:

Entity 1, S1-DHFR 160 residues - Formula weight is not available

1	THR	LEU	SER	ILE	ILE	VAL	ALA	HIS	ASP	LYS
2	GLN	ARG	VAL	ILE	GLY	TYR	GLN	ASN	GLN	LEU
3	PRO	TRP	HIS	LEU	PRO	ASN	ASP	LEU	LYS	HIS
4	ILE	LYS	GLN	LEU	THR	THR	GLY	ASN	THR	LEU
5	VAL	MET	ALA	ARG	LYS	THR	PHE	GLU	SER	ILE
6	GLY	LYS	PRO	LEU	PRO	ASN	ARG	ARG	ASN	VAL
7	VAL	LEU	THR	ASN	GLN	ALA	SER	PHE	HIS	HIS
8	GLU	GLY	VAL	ASP	VAL	ILE	ASN	SER	LEU	ASP
9	GLU	ILE	LYS	GLU	LEU	SER	GLY	HIS	VAL	PHE
10	ILE	PHE	GLY	GLY	GLN	THR	LEU	TYR	GLU	ALA
11	MET	ILE	ASP	GLN	VAL	ASP	ASP	MET	TYR	ILE
12	THR	VAL	ILE	ASP	GLY	LYS	PHE	GLN	GLY	ASP
13	THR	PHE	PHE	PRO	PRO	TYR	THR	PHE	GLU	ASP
14	TRP	GLU	VAL	GLU	SER	SER	VAL	GLU	GLY	GLN
15	LEU	ASP	GLU	LYS	ASN	THR	ILE	PRO	HIS	THR
16	PHE	LEU	HIS	LEU	VAL	ARG	ARG	LYS	GLY	LYS

Entity 2, NADPH - C21 H30 N7 O17 P3 - 745.421 Da.

1

NDP

Entity 3, TRIMETHOPRIM - C14 H18 N4 O3 - 290.318 Da.

1

TOP

Samples:

sample_1: S1-DHFR, [U-99% 13C; U-99% 15N], 0.250 mM; NADPH 1 mM; Trimethoprim 0.5 mM; HEPES, [U-2H], 10 mM; sodium chloride 50 mM

sample_conditions_1: ionic strength: 50 mM; pH: 8.0; pressure: 1 atm; temperature: 298 K

Experiments:

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

Software:

TOPSPIN, Bruker Biospin - collection

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

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

SPARKY, Goddard - chemical shift assignment, data analysis, peak picking

NMR spectrometers:

Bruker DRX 600 MHz

UNP	P0C0P0
AlphaFold	Q59908

1	THR	LEU	SER	ILE	ILE	VAL	ALA	HIS	ASP	LYS
2	GLN	ARG	VAL	ILE	GLY	TYR	GLN	ASN	GLN	LEU
3	PRO	TRP	HIS	LEU	PRO	ASN	ASP	LEU	LYS	HIS
4	ILE	LYS	GLN	LEU	THR	THR	GLY	ASN	THR	LEU
5	VAL	MET	ALA	ARG	LYS	THR	PHE	GLU	SER	ILE
6	GLY	LYS	PRO	LEU	PRO	ASN	ARG	ARG	ASN	VAL
7	VAL	LEU	THR	ASN	GLN	ALA	SER	PHE	HIS	HIS
8	GLU	GLY	VAL	ASP	VAL	ILE	ASN	SER	LEU	ASP
9	GLU	ILE	LYS	GLU	LEU	SER	GLY	HIS	VAL	PHE
10	ILE	PHE	GLY	GLY	GLN	THR	LEU	TYR	GLU	ALA
11	MET	ILE	ASP	GLN	VAL	ASP	ASP	MET	TYR	ILE
12	THR	VAL	ILE	ASP	GLY	LYS	PHE	GLN	GLY	ASP
13	THR	PHE	PHE	PRO	PRO	TYR	THR	PHE	GLU	ASP
14	TRP	GLU	VAL	GLU	SER	SER	VAL	GLU	GLY	GLN
15	LEU	ASP	GLU	LYS	ASN	THR	ILE	PRO	HIS	THR
16	PHE	LEU	HIS	LEU	VAL	ARG	ARG	LYS	GLY	LYS

1	THR	LEU	SER	ILE	ILE	VAL	ALA	HIS	ASP	LYS
2	GLN	ARG	VAL	ILE	GLY	TYR	GLN	ASN	GLN	LEU
3	PRO	TRP	HIS	LEU	PRO	ASN	ASP	LEU	LYS	HIS
4	ILE	LYS	GLN	LEU	THR	THR	GLY	ASN	THR	LEU
5	VAL	MET	ALA	ARG	LYS	THR	PHE	GLU	SER	ILE
6	GLY	LYS	PRO	LEU	PRO	ASN	ARG	ARG	ASN	VAL
7	VAL	LEU	THR	ASN	GLN	ALA	SER	PHE	HIS	HIS
8	GLU	GLY	VAL	ASP	VAL	ILE	ASN	SER	LEU	ASP
9	GLU	ILE	LYS	GLU	LEU	SER	GLY	HIS	VAL	PHE
10	ILE	PHE	GLY	GLY	GLN	THR	LEU	TYR	GLU	ALA
11	MET	ILE	ASP	GLN	VAL	ASP	ASP	MET	TYR	ILE
12	THR	VAL	ILE	ASP	GLY	LYS	PHE	GLN	GLY	ASP
13	THR	PHE	PHE	PRO	PRO	TYR	THR	PHE	GLU	ASP
14	TRP	GLU	VAL	GLU	SER	SER	VAL	GLU	GLY	GLN
15	LEU	ASP	GLU	LYS	ASN	THR	ILE	PRO	HIS	THR
16	PHE	LEU	HIS	LEU	VAL	ARG	ARG	LYS	GLY	LYS