BMRB Entry 50531

Name: Methyl assignments of recombinant wild-type human alpha1-antitrypsin bound to GSK716
Published: 2021-04-22

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50531

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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:

Methyl assignments of recombinant wild-type human alpha1-antitrypsin bound to GSK716

Deposition date:

2020-10-28

Original release date:

2021-04-22

Authors:

Jagger, Alistair; Waudby, Christopher; Irving, James; Christodoulou, John; Lomas, David

Citation:

Citation: Jagger, Alistair; Waudby, Christopher; Irving, James; Christodoulou, John; Lomas, David. "High-resolution ex vivo NMR spectroscopy of human Z a1-antitrypsin" Nat. Commun. 11, 6371-6371 (2020).
PubMed: 33311470

Assembly members:

Assembly members:
entity_1, polymer, 404 residues, Formula weight is not available

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: pQE-30

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MRGSHHHHHHTDPQGDAAQK TDTSHHDQDHPTFNKITPNL AEFAFSLYRQLAHQSNSTNI FFSPVSIATAFAMLSLGTKA DTHDEILEGLNFNLTEIPEA QIHEGFQELLRTLNQPDSQL QLTTGNGLFLSEGLKLVDKF LEDVKKLYHSEAFTVNFGDT EEAKKQINDYVEKGTQGKIV DLVKELDRDTVFALVNYIFF KGKWERPFEVKDTEEEDFHV DQVTTVKVPMMKRLGMFNIQ HCKKLSSWVLLMKYLGNATA IFFLPDEGKLQHLENELTHD IITKFLENEDRRSASLHLPK LSITGTYDLKSVLGQLGITK VFSNGADLSGVTEEAPLKLS KAVHKAVLTIDEKGTEAAGA MFLEAIPMSIPPEVKFNKPF VFLMIEQNTKSPLFMGKVVN PTQK

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	181
1H chemical shifts	543

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	AAT	1

Entities:

Entity 1, AAT 404 residues - Formula weight is not available

Residues 1-11 represent a non-native affinity tag. Subsequent residue numbers are offset by 10 from that of the mature protein.

1

MET

ARG

GLY

SER

HIS

2

THR

ASP

PRO

GLN

GLY

ASP

ALA

GLN

LYS

3

THR

ASP

THR

SER

HIS

ASP

GLN

ASP

HIS

4

PRO

THR

PHE

ASN

LYS

ILE

THR

PRO

ASN

LEU

5

ALA

GLU

PHE

ALA

PHE

SER

LEU

TYR

ARG

GLN

6

LEU

ALA

HIS

GLN

SER

ASN

SER

THR

ASN

ILE

7

PHE

SER

PRO

VAL

SER

ILE

ALA

THR

ALA

8

PHE

ALA

MET

LEU

SER

LEU

GLY

THR

LYS

ALA

9

ASP

THR

HIS

ASP

GLU

ILE

LEU

GLU

GLY

LEU

10

ASN

PHE

ASN

LEU

THR

GLU

ILE

PRO

GLU

ALA

11

GLN

ILE

HIS

GLU

GLY

PHE

GLN

GLU

LEU

12

ARG

THR

LEU

ASN

GLN

PRO

ASP

SER

GLN

LEU

13

GLN

LEU

THR

GLY

ASN

GLY

LEU

PHE

LEU

14

SER

GLU

GLY

LEU

LYS

LEU

VAL

ASP

LYS

PHE

15

LEU

GLU

ASP

VAL

LYS

LEU

TYR

HIS

SER

16

GLU

ALA

PHE

THR

VAL

ASN

PHE

GLY

ASP

THR

17

GLU

ALA

LYS

GLN

ILE

ASN

ASP

TYR

18

VAL

GLU

LYS

GLY

THR

GLN

GLY

LYS

ILE

VAL

19

ASP

LEU

VAL

LYS

GLU

LEU

ASP

ARG

ASP

THR

20

VAL

PHE

ALA

LEU

VAL

ASN

TYR

ILE

PHE

21

LYS

GLY

LYS

TRP

GLU

ARG

PRO

PHE

GLU

VAL

22

LYS

ASP

THR

GLU

ASP

PHE

HIS

VAL

23

ASP

GLN

VAL

THR

VAL

LYS

VAL

PRO

MET

24

MET

LYS

ARG

LEU

GLY

MET

PHE

ASN

ILE

GLN

25

HIS

CYS

LYS

LEU

SER

TRP

VAL

LEU

26

LEU

MET

LYS

TYR

LEU

GLY

ASN

ALA

THR

ALA

27

ILE

PHE

LEU

PRO

ASP

GLU

GLY

LYS

LEU

28

GLN

HIS

LEU

GLU

ASN

GLU

LEU

THR

HIS

ASP

29

ILE

THR

LYS

PHE

LEU

GLU

ASN

GLU

ASP

30

ARG

SER

ALA

SER

LEU

HIS

LEU

PRO

LYS

31

LEU

SER

ILE

THR

GLY

THR

TYR

ASP

LEU

LYS

32

SER

VAL

LEU

GLY

GLN

LEU

GLY

ILE

THR

LYS

33

VAL

PHE

SER

ASN

GLY

ALA

ASP

LEU

SER

GLY

34

VAL

THR

GLU

ALA

PRO

LEU

LYS

LEU

SER

35

LYS

ALA

VAL

HIS

LYS

ALA

VAL

LEU

THR

ILE

36

ASP

GLU

LYS

GLY

THR

GLU

ALA

GLY

ALA

37

MET

PHE

LEU

GLU

ALA

ILE

PRO

MET

SER

ILE

38

PRO

GLU

VAL

LYS

PHE

ASN

LYS

PRO

PHE

39

VAL

PHE

LEU

MET

ILE

GLU

GLN

ASN

THR

LYS

40

SER

PRO

LEU

PHE

MET

GLY

LYS

VAL

ASN

41

PRO

THR

GLN

LYS

Samples:

sample_1: alpha1-antitrypsin, [U-100% 2H; U-100% 15N; 13CH3-100% A(CB)I(CD1)L(CD2)M(CE)V(CG2)], 160 uM; sodium phosphate 25 mM; sodium chloride 50 mM; DTT 1 mM; EDTA 1 mM; sodium azide 0.02 % w/v; GSK716 320 uM

sample_2: alpha1-antitrypsin, [U-100% 2H; U-100% 15N; 13CH3-100% I(CD1)L(CD1/CD2)V(CG1/CG2)], 150 uM; sodium phosphate 25 mM; sodium chloride 50 mM; DTT 1 mM; EDTA 1 mM; sodium azide 0.02 % w/v; GSK716 300 uM

sample_conditions_1: ionic strength: 400 mM; pH*: 7.6; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-13C HMQC	sample_1	isotropic	sample_conditions_1
4D CC NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-13C HMQC	sample_2	isotropic	sample_conditions_1
4D CC NOESY	sample_2	isotropic	sample_conditions_1

Software:

NMRPipe - processing

TOPSPIN - collection

CcpNMR - chemical shift assignment, peak picking

MATLAB - peak picking

SMILE - processing

NMR spectrometers:

Bruker AVANCE III 900 MHz