BMRB Entry 19082

Name: Backbone and ILV methyl resonance assignments of E. coli thymidylate synthase bound to cofactor and a nucleotide analogue
Published: 2013-06-04

Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR19082

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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 and ILV methyl resonance assignments of E. coli thymidylate synthase bound to cofactor and a nucleotide analogue

Deposition date:

2013-03-08

Original release date:

2013-06-04

Authors:

Sapienza, Paul

Citation:

Citation: Sapienza, Paul; Lee, Andrew. "Backbone and ILV methyl resonance assignments of E. coli thymidylate synthase bound to cofactor and a nucleotide analogue." Biomol. NMR Assignments 8, 195-199 (2014).
PubMed: 23653343

Assembly members:

Assembly members:
thymidylate_synthase, polymer, 264 residues, 30479.6 Da.
5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID, non-polymer, 459.456 Da.
5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, non-polymer, 326.172 Da.

Natural source:

Natural source: Common Name: Enterobacteria 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: pET21a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
thymidylate_synthase: MKQYLELMQKVLDEGTQKND RTGTGTLSIFGHQMRFNLQD GFPLVTTKRCHLRSIIHELL WFLQGDTNIAYLHENNVTIW DEWADENGDLGPVYGKQWRA WPTPDGRHIDQITTVLNQLK NDPDSRRIIVSAWNVGELDK MALAPCHAFFQFYVADGKLS CQLYQRSCDVFLGLPFNIAS YALLVHMMAQQCDLEVGDFV WTGGDTHLYSNHMDQTHLQL SREPRPLPKLIIKRKPESIF DYRFEDFEIEGYDPHPGIKA PVAI

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	774
15N chemical shifts	230
1H chemical shifts	506

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	thymidylate_synthase	1
2	5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID	2
3	5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE	3

Entities:

Entity 1, thymidylate_synthase 264 residues - 30479.6 Da.

1

MET

LYS

GLN

TYR

LEU

GLU

LEU

MET

GLN

LYS

2

VAL

LEU

ASP

GLU

GLY

THR

GLN

LYS

ASN

ASP

3

ARG

THR

GLY

THR

GLY

THR

LEU

SER

ILE

PHE

4

GLY

HIS

GLN

MET

ARG

PHE

ASN

LEU

GLN

ASP

5

GLY

PHE

PRO

LEU

VAL

THR

LYS

ARG

CYS

6

HIS

LEU

ARG

SER

ILE

HIS

GLU

LEU

7

TRP

PHE

LEU

GLN

GLY

ASP

THR

ASN

ILE

ALA

8

TYR

LEU

HIS

GLU

ASN

VAL

THR

ILE

TRP

9

ASP

GLU

TRP

ALA

ASP

GLU

ASN

GLY

ASP

LEU

10

GLY

PRO

VAL

TYR

GLY

LYS

GLN

TRP

ARG

ALA

11

TRP

PRO

THR

PRO

ASP

GLY

ARG

HIS

ILE

ASP

12

GLN

ILE

THR

VAL

LEU

ASN

GLN

LEU

LYS

13

ASN

ASP

PRO

ASP

SER

ARG

ILE

VAL

14

SER

ALA

TRP

ASN

VAL

GLY

GLU

LEU

ASP

LYS

15

MET

ALA

LEU

ALA

PRO

CYS

HIS

ALA

PHE

16

GLN

PHE

TYR

VAL

ALA

ASP

GLY

LYS

LEU

SER

17

CYS

GLN

LEU

TYR

GLN

ARG

SER

CYS

ASP

VAL

18

PHE

LEU

GLY

LEU

PRO

PHE

ASN

ILE

ALA

SER

19

TYR

ALA

LEU

VAL

HIS

MET

ALA

GLN

20

GLN

CYS

ASP

LEU

GLU

VAL

GLY

ASP

PHE

VAL

21

TRP

THR

GLY

ASP

THR

HIS

LEU

TYR

SER

22

ASN

HIS

MET

ASP

GLN

THR

HIS

LEU

GLN

LEU

23

SER

ARG

GLU

PRO

ARG

PRO

LEU

PRO

LYS

LEU

24

ILE

LYS

ARG

LYS

PRO

GLU

SER

ILE

PHE

25

ASP

TYR

ARG

PHE

GLU

ASP

PHE

GLU

ILE

GLU

26

GLY

TYR

ASP

PRO

HIS

PRO

GLY

ILE

LYS

ALA

27

PRO

VAL

ALA

ILE

Entity 2, 5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID - C20 H25 N7 O6 - 459.456 Da.

1

C2F

Entity 3, 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE - C9 H12 F N2 O8 P - 326.172 Da.

1

UFP

Samples:

sample_1: thymidylate_synthase, U-[2H, 13C, 15N], 0.5 mM; H2O 95%; D2O 5%

sample_2: thymidylate_synthase, U-[2H, 13C, 15N], 0.5 mM; H2O 95%; D2O 5%

sample_3: thymidylate_synthase, U-[2H, 15N], 0.5 mM; D2O 99.8%

sample_4: thymidylate_synthase, U-[13C], ; H2O 95%; D2O 5%

sample_conditions_1: ionic strength: 0.175 M; pH: 7.5; pressure: 1 atm; temperature: 25 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 HN(CA)CO	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 HN(CA)CB	sample_1	isotropic	sample_conditions_1
3D HN(COCA)CB	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_4	isotropic	sample_conditions_1
3D HMCM[CG]CBCA	sample_2	isotropic	sample_conditions_1
HMCM(CGCBCA)CO	sample_2	isotropic	sample_conditions_1
3D [13C-F1, 13C-F2]-edited NOESY	sample_3	isotropic	sample_conditions_1

Software:

No software information available

NMR spectrometers:

Varian INOVA 500 MHz
Varian INOVA 700 MHz
Bruker Avance 950 MHz

PDB	1AIQ 1AJM 1AN5 1AOB 1AXW 1BDU 1BID 1BJG 1BQ1 1BQ2 1DDU 1DNA 1EV5 1EV8 1EVF 1EVG 1F4B 1F4C 1F4D 1F4E 1F4F 1F4G 1FFL 1FWM 1JG0 1JTQ 1JTU 1JUT 1KCE 1KZI 1KZJ 1NCE 1QQQ 1SYN 1TDU 1TJS 1TLC 1TLS 1TRG 1TSD 1TSN 1TYS 1ZPR 2A9W 2BBQ 2FTN 2FTO 2FTQ 2G8M 2G8X 2KCE 2TSC 2VET 2VF0 3B5B 3B9H 3BFI 3BGX 3BHL 3BHR 3TMS 4GEV 4ISK 4KNZ 4LRR
DBJ	BAB37107 BAE76896 BAG78608 BAI27090 BAI32133
EMBL	CAA27600 CAP77283 CAQ33153 CAQ90255 CAQ99753
GB	AAA24675 AAB40474 AAC75866 AAG57938 AAN41256
REF	NP_311711 NP_417304 NP_708616 WP_000607253 WP_000816225
SP	A1AF39 A7ZQT3 A8A3W0 B1IU17 B7LF04
AlphaFold	A1AF39 A7ZQT3 A8A3W0 B1IU17 B7LF04