BMRB Entry 52213

Name: 1H 15N assignments for the C384A mutant of the C-terminus of UGT1A in the presence of 3E08_20
Published: 2024-01-16

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR52213

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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:

1H 15N assignments for the C384A mutant of the C-terminus of UGT1A in the presence of 3E08_20

Deposition date:

2023-11-22

Original release date:

2024-01-16

Authors:

Osborne, Michael; Borden, Katherine

Citation:

Citation: Osborne, Michael; Sulekha, Anamika; Culjkovic-Kraljacic, Biljana; Gasiorek, Jadwiga; Ruediger, Edward; Jolicouer, Eric; Marinier, Anne; Assouline, Sarit; Borden, Katherine. "Medicinal Chemistry and NMR Driven Discovery of Novel UDP-glucuronosyltransferase 1A Inhibitors That Overcome Therapeutic Resistance in Cells" J. Mol. Biol. 436, 168378-168378 (2024).
PubMed: 38043731

Assembly members:

Assembly members:
entity_1, polymer, 167 residues, Formula weight is not available
entity_2, non-polymer, Formula weight is not available

Natural source:

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET-28

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GKPLSQEFEAYINASGEHGI VVFSLGSMVSEIPEKKAMAI ADALGKIPQTVLWRYTGTRP SNLANNTILVKWLPQNDLLG HPMTRAFITHAGSHGVYESI ANGVPMVMMPLFGDQMDNAK RMETKGAGVTLNVLEMTSED LENALKAVINDKSYKENIMR LSSLHKD

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
15N chemical shifts	122
1H chemical shifts	122

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Ct of UGT1A	1
2	3E08_20	2

Entities:

Entity 1, Ct of UGT1A 167 residues - Formula weight is not available

1

GLY

LYS

PRO

LEU

SER

GLN

GLU

PHE

GLU

ALA

2

TYR

ILE

ASN

ALA

SER

GLY

GLU

HIS

GLY

ILE

3

VAL

PHE

SER

LEU

GLY

SER

MET

VAL

SER

4

GLU

ILE

PRO

GLU

LYS

ALA

MET

ALA

ILE

5

ALA

ASP

ALA

LEU

GLY

LYS

ILE

PRO

GLN

THR

6

VAL

LEU

TRP

ARG

TYR

THR

GLY

THR

ARG

PRO

7

SER

ASN

LEU

ALA

ASN

THR

ILE

LEU

VAL

8

LYS

TRP

LEU

PRO

GLN

ASN

ASP

LEU

GLY

9

HIS

PRO

MET

THR

ARG

ALA

PHE

ILE

THR

HIS

10

ALA

GLY

SER

HIS

GLY

VAL

TYR

GLU

SER

ILE

11

ALA

ASN

GLY

VAL

PRO

MET

VAL

MET

PRO

12

LEU

PHE

GLY

ASP

GLN

MET

ASP

ASN

ALA

LYS

13

ARG

MET

GLU

THR

LYS

GLY

ALA

GLY

VAL

THR

14

LEU

ASN

VAL

LEU

GLU

MET

THR

SER

GLU

ASP

15

LEU

GLU

ASN

ALA

LEU

LYS

ALA

VAL

ILE

ASN

16

ASP

LYS

SER

TYR

LYS

GLU

ASN

ILE

MET

ARG

17

LEU

SER

LEU

HIS

LYS

ASP

Entity 2, 3E08_20 - C9H6F3N - Formula weight is not available

Samples:

sample_1: Ct of UGT1A4 monomer in presence of 3E08_20 ligand, [U-98% 15N], 15 uM; 3E08_20 250 uM; sodium phosphate 50 mM; DTT 1 mM; sodium chloride 100 mM; sodium azide 0.02%

sample_conditions_1: pH: 7.2; pressure: 1 atm; temperature: 293 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1

Software:

NMRViewJ - data analysis

NMR spectrometers:

Bruker AVANCE III 600 MHz