BMRB Entry 18750

Name: Chemical shift of E coli. IscU Prolyl residues in S-states
Published: 2013-02-12

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR18750

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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:

Chemical shift of E coli. IscU Prolyl residues in S-states

Deposition date:

2012-10-01

Original release date:

2013-02-12

Authors:

Dai, Ziqi; Tonelli, Marco; Markley, John

Citation:

Citation: Dai, Ziqi; Tonelli, Marco; Markley, John. "Metamorphic Protein IscU Changes Conformation by cis-trans Isomerizations of Two Peptidyl-Prolyl Peptide Bonds." Biochemistry 51, 9595-9602 (2012).
PubMed: 23110687

Assembly members:

Assembly members:
IscU, polymer, 128 residues, Formula weight is not available
ZINC ION, non-polymer, 65.409 Da.

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: pTrc99A

Entity Sequences (FASTA):

Entity Sequences (FASTA):
IscU: MAYSEKVIDHYENPRNVGSF DNNDENVGSGMVGAPACGDV MKLQIKVNDEGIIEDARFKT YGCGSAIASSSLVTEWVKGK SLDEAQAIKNTDIAEELELP PVKIHCSILAEDAIKAAIAD YKSKREAK

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	16
15N chemical shifts	2
1H chemical shifts	25

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	S-state	1
2	Zinc ion	2

Entities:

Entity 1, S-state 128 residues - Formula weight is not available

1

MET

ALA

TYR

SER

GLU

LYS

VAL

ILE

ASP

HIS

2

TYR

GLU

ASN

PRO

ARG

ASN

VAL

GLY

SER

PHE

3

ASP

ASN

ASP

GLU

ASN

VAL

GLY

SER

GLY

4

MET

VAL

GLY

ALA

PRO

ALA

CYS

GLY

ASP

VAL

5

MET

LYS

LEU

GLN

ILE

LYS

VAL

ASN

ASP

GLU

6

GLY

ILE

GLU

ASP

ALA

ARG

PHE

LYS

THR

7

TYR

GLY

CYS

GLY

SER

ALA

ILE

ALA

SER

8

SER

LEU

VAL

THR

GLU

TRP

VAL

LYS

GLY

LYS

9

SER

LEU

ASP

GLU

ALA

GLN

ALA

ILE

LYS

ASN

10

THR

ASP

ILE

ALA

GLU

LEU

GLU

LEU

PRO

11

PRO

VAL

LYS

ILE

HIS

CYS

SER

ILE

LEU

ALA

12

GLU

ASP

ALA

ILE

LYS

ALA

ILE

ALA

ASP

13

TYR

LYS

SER

LYS

ARG

GLU

ALA

LYS

Entity 2, Zinc ion - Zn - 65.409 Da.

1

ZN

Samples:

13C-15N-Pro: IscU, [U-13C; U-15N]-Pro, 1 – 5 mM; Zinc ion1 – 5 mM; D2O 10%; DSS 50 uM; EDTA 0.5 mM; DTT 5 mM; sodium azide 50 uM

with_Zn: ionic strength: 1 mM; pH: 8; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-13C HSQC	13C-15N-Pro	isotropic	with_Zn
3D HCCH-TOCSY	13C-15N-Pro	isotropic	with_Zn
3D 1H-13C NOESY aliphatic	13C-15N-Pro	isotropic	with_Zn

Software:

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

SPARKY, Goddard - data analysis

NMR spectrometers:

Varian INOVA 600 MHz
Varian INOVA 900 MHz

BMRB	15967 16245 16603 17282 17836 17837 17844 18359 18360 18361 18362 18381 18754
PDB	2KQK 2L4X 3LVL
DBJ	BAA16423 BAB36818 BAG78339 BAH64655 BAI26774
EMBL	CAD02745 CAP76981 CAQ32902 CAQ88187 CAQ99420
GB	AAC75582 AAG57643 AAL21436 AAN44075 AAN81505
PIR	AE0824
REF	NP_311422 NP_417024 NP_457073 NP_461477 NP_708368
SP	P0ACD4 P0ACD5 P0ACD6 P0ACD7
AlphaFold	P0ACD4 P0ACD5 P0ACD6 P0ACD7