BMRB Entry 16822

Name: Solution structure of Bacillus anthracis dihydrofolate reductase
Published: 2010-04-29

Click here to enlarge.

PDB ID: 2kgk
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR16822
MolProbity Validation Chart

NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
All files associated with the entry

Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

Select model:

I am color blind

Download raw data. Direct link to this display. Help

Title:

Solution structure of Bacillus anthracis dihydrofolate reductase

Deposition date:

2010-04-01

Original release date:

2010-04-29

Authors:

deshmukh, lalit; vinogradova, olga; beierlein, jennifer; frey, kathleen; anderson, amy

Citation:

Citation: Beierlein, Jennifer; Deshmukh, Lalit; Frey, Kathleen; Vinogradova, Olga; Anderson, Amy. "The solution structure of Bacillus anthracis dihydrofolate reductase yields insight into the analysis of structure-activity relationships for novel inhibitors." Biochemistry 48, 4100-4108 (2009).
PubMed: 19323450

Assembly members:

Assembly members:
DHFR, polymer, 162 residues, 19149.008 Da.
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, non-polymer, 743.405 Da.
5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine, non-polymer, 312.366 Da.

Natural source:

Natural source: Common Name: anthrax bacteria Taxonomy ID: 1392 Superkingdom: Bacteria Kingdom: not available Genus/species: Bacillus anthracis

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET 41

Entity Sequences (FASTA):

Entity Sequences (FASTA):
DHFR: MIVSFMVAMDENRVIGKDNN LPWRLPSELQYVKKTTMGHP LIMGRKNYEAIGRPLPGRRN IIVTRNEGYHVEGCEVAHSV EEVFELCKNEEEIFIFGGAQ IYDLFLPYVDKLYITKIHHA FEGDTFFPEMDMTNWKEVFV EKGLTDEKNPYTYYYHVYEK QQ

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	581
15N chemical shifts	149
1H chemical shifts	638

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	DHFR	1
2	NAP	2
3	N22	3

Entities:

Entity 1, DHFR 162 residues - 19149.008 Da.

1

MET

ILE

VAL

SER

PHE

MET

VAL

ALA

MET

ASP

2

GLU

ASN

ARG

VAL

ILE

GLY

LYS

ASP

ASN

3

LEU

PRO

TRP

ARG

LEU

PRO

SER

GLU

LEU

GLN

4

TYR

VAL

LYS

THR

MET

GLY

HIS

PRO

5

LEU

ILE

MET

GLY

ARG

LYS

ASN

TYR

GLU

ALA

6

ILE

GLY

ARG

PRO

LEU

PRO

GLY

ARG

ASN

7

ILE

VAL

THR

ARG

ASN

GLU

GLY

TYR

HIS

8

VAL

GLU

GLY

CYS

GLU

VAL

ALA

HIS

SER

VAL

9

GLU

VAL

PHE

GLU

LEU

CYS

LYS

ASN

GLU

10

GLU

ILE

PHE

ILE

PHE

GLY

ALA

GLN

11

ILE

TYR

ASP

LEU

PHE

LEU

PRO

TYR

VAL

ASP

12

LYS

LEU

TYR

ILE

THR

LYS

ILE

HIS

ALA

13

PHE

GLU

GLY

ASP

THR

PHE

PRO

GLU

MET

14

ASP

MET

THR

ASN

TRP

LYS

GLU

VAL

PHE

VAL

15

GLU

LYS

GLY

LEU

THR

ASP

GLU

LYS

ASN

PRO

16

TYR

THR

TYR

HIS

VAL

TYR

GLU

LYS

17

GLN

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

1

NAP

Entity 3, N22 - C17 H20 N4 O2 - 312.366 Da.

1

N22

Samples:

sample_1: DHFR, [U-100% 13C; U-100% 15N], 1 mM; UCP120B 2 mM; NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE 2 mM; EDTA 0.5 mM; DTT 10 mM; potassium chloride 50 mM; TES 20 mM; H2O 95%; D2O 5%

sample_conditions_1: pH: 7; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_1	isotropic	sample_conditions_1
3D C(CO)NH	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_1	isotropic	sample_conditions_1

Software:

X-PLOR NIH v2.20, Schwieters, Kuszewski, Tjandra and Clore - structure solution

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure solution

NMR spectrometers:

Varian INOVA 500 MHz
Varian INOVA 600 MHz

PDB	2KGK 2QK8 3DAT 3E0B 3FL8 3FL9 3JVX 3JW3 3JW5 3JWC 3JWF 3JWK 3JWM 3S9U 3SA1 3SA2 3SAI 4ELB 4ELE 4ELF 4ELG 4ELH
DBJ	BAL17957 BAR77036 BAR84614 GAE38630 GAE97667
EMBL	CCW07550 CDN35653 CGF82795 CGG65241 CIZ56348
GB	AAP09158 AAP26114 AAS41186 AAT31357 AAT40581
REF	NP_831957 NP_844628 WP_000637196 WP_000637197 WP_000637198