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BMRB: 50985

7P2K

1H, 13C and 15N Chemical Shift Assignments of the R957C mutant from Arkadia (RNF111) E3 RING domain in solution

Authors

Marousis, K.D., Birkou, M., Raptis, V., Chasapis, C.T., Episkopou, V., Bentrop, D., Spyroulias, G.A.

Assembly

RING finger monomer

Entity

1. RING finger monomer, entity 1 (polymer, Thiol state: free and other bound), 69 monomers, 7897.915 Da Detail

MKQDGEEGTE EDTEEKCTIC LSILEEGEDV RCLPCMHLFH QVCVDQWLIT NKKCPICRVD IEAQLPSES

2. RING finger monomer, entity ZN (non-polymer), 65.409 × 2 Da

Total weight

8028.733 Da

Max. entity weight

7897.915 Da

Entity Connection

metal coordination 8 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	metal coordination	sing	1:CYS17:SG	2:ZN1:ZN
2	metal coordination	sing	1:CYS20:SG	2:ZN1:ZN
3	metal coordination	sing	1:HIS40:ND1	2:ZN1:ZN
4	metal coordination	sing	1:CYS43:SG	2:ZN1:ZN
5	metal coordination	sing	1:CYS35:SG	2:ZN1:ZN
6	metal coordination	sing	1:HIS37:ND1	2:ZN1:ZN
7	metal coordination	sing	1:CYS54:SG	2:ZN1:ZN
8	metal coordination	sing	1:CYS57:SG	2:ZN1:ZN

Source organism

Exptl. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 82.2 %, Completeness (bb): 84.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	82.2 % (650 of 791)	87.4 % (361 of 413)	73.0 % (222 of 304)	90.5 % (67 of 74)
Backbone	84.6 % (345 of 408)	98.6 % (136 of 138)	70.1 % (143 of 204)	100.0 % (66 of 66)
Sidechain	82.6 % (371 of 449)	81.8 % (225 of 275)	87.3 % (145 of 166)	12.5 % (1 of 8)
Aromatic	0.0 % (0 of 30)	0.0 % (0 of 15)	0.0 % (0 of 14)	0.0 % (0 of 1)
Methyl	94.3 % (66 of 70)	91.4 % (32 of 35)	97.1 % (34 of 35)

1. entity 1

MKQDGEEGTE EDTEEKCTIC LSILEEGEDV RCLPCMHLFH QVCVDQWLIT NKKCPICRVD IEAQLPSES

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	R957C	[U-99% 15N]		0.4 mM
2	DSS	natural abundance		0.25 mM
3	potassium phosphate	natural abundance		50 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
4	R957C	[U-98% 13C; U-98% 15N]		0.5 mM
5	DSS	natural abundance		0.25 mM
6	potassium phosphate	natural abundance		50 mM

Release date

2021-06-16

Citation

Impact of a Single Nucleotide Polymorphism on the 3D Protein Structure and Ubiquitination Activity of E3 Ubiquitin Ligase Arkadia
Birkou, M., Raptis, V., Marousis, K.D., Tsevis, A., Bourikas, K., Bentrop, D., Episkopou, V., Spyroulias, G.A.
Front. Mol. Biosci. (2022), 9, 844129-844129, PubMed 35281275 , DOI 10.3389/fmolb.2022.844129 , Abstract

Related entities 1. RING finger monomer, entity 1, : 1 : 9 : 132 entities Detail

Interaction partners 1. RING finger monomer, entity 1, : 38 interactors Detail

More details for 38 interactors identified by 11 citations

Experiments performed 15 experiments Detail

1 3D 1H-15N NOESY

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	R957C	[U-99% 15N]		0.4 mM
2	DSS	natural abundance		0.25 mM
3	potassium phosphate	natural abundance		50 mM

2 2D 1H-15N HSQC

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	R957C	[U-99% 15N]		0.4 mM
2	DSS	natural abundance		0.25 mM
3	potassium phosphate	natural abundance		50 mM

3 3D HNHA

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	R957C	[U-99% 15N]		0.4 mM
2	DSS	natural abundance		0.25 mM
3	potassium phosphate	natural abundance		50 mM

4 1D 1H

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	R957C	[U-99% 15N]		0.4 mM
2	DSS	natural abundance		0.25 mM
3	potassium phosphate	natural abundance		50 mM

5 2D 1H-13C HSQC

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
4	R957C	[U-98% 13C; U-98% 15N]		0.5 mM
5	DSS	natural abundance		0.25 mM
6	potassium phosphate	natural abundance		50 mM

6 3D HNCO

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
4	R957C	[U-98% 13C; U-98% 15N]		0.5 mM
5	DSS	natural abundance		0.25 mM
6	potassium phosphate	natural abundance		50 mM

7 3D HNCA

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
4	R957C	[U-98% 13C; U-98% 15N]		0.5 mM
5	DSS	natural abundance		0.25 mM
6	potassium phosphate	natural abundance		50 mM

8 3D HNCACB

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
4	R957C	[U-98% 13C; U-98% 15N]		0.5 mM
5	DSS	natural abundance		0.25 mM
6	potassium phosphate	natural abundance		50 mM

9 3D HN(CO)CA

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
4	R957C	[U-98% 13C; U-98% 15N]		0.5 mM
5	DSS	natural abundance		0.25 mM
6	potassium phosphate	natural abundance		50 mM

10 3D HN(CA)CO

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
4	R957C	[U-98% 13C; U-98% 15N]		0.5 mM
5	DSS	natural abundance		0.25 mM
6	potassium phosphate	natural abundance		50 mM

11 3D HN(CO)CACB

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
4	R957C	[U-98% 13C; U-98% 15N]		0.5 mM
5	DSS	natural abundance		0.25 mM
6	potassium phosphate	natural abundance		50 mM

12 3D HBHA(CO)NH

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
4	R957C	[U-98% 13C; U-98% 15N]		0.5 mM
5	DSS	natural abundance		0.25 mM
6	potassium phosphate	natural abundance		50 mM

13 3D 1H-13C NOESY aliphatic

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
4	R957C	[U-98% 13C; U-98% 15N]		0.5 mM
5	DSS	natural abundance		0.25 mM
6	potassium phosphate	natural abundance		50 mM

14 3D 1H-13C NOESY aromatic

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
4	R957C	[U-98% 13C; U-98% 15N]		0.5 mM
5	DSS	natural abundance		0.25 mM
6	potassium phosphate	natural abundance		50 mM

15 3D HCCH-TOCSY

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
4	R957C	[U-98% 13C; U-98% 15N]		0.5 mM
5	DSS	natural abundance		0.25 mM
6	potassium phosphate	natural abundance		50 mM

Chemical shift validation 4 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr50985_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	True (see coodinates for details)
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:17:CYS:SG	2:1:ZN:ZN	reduced, CA 58.487, CB 31.452 ppm	unknown	n/a
1:20:CYS:SG	2:1:ZN:ZN	reduced, CA 58.306, CB 31.52 ppm	unknown	n/a
1:40:HIS:ND1	2:1:ZN:ZN	unknown	unknown	n/a
1:43:CYS:SG	2:1:ZN:ZN	reduced, CA 63.227, CB 28.93 ppm	unknown	n/a
1:35:CYS:SG	3:1:ZN:ZN	reduced, CA 57.546, CB 31.209 ppm	unknown	n/a
1:37:HIS:ND1	3:1:ZN:ZN	unknown	unknown	n/a
1:54:CYS:SG	3:1:ZN:ZN	reduced, CA 57.076, CB 31.52 ppm	unknown	n/a
1:57:CYS:SG	3:1:ZN:ZN	reduced, CA 58.957, CB 31.861 ppm	unknown	n/a

Non-standard residues

None

Content subtype: bmr50985_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	708		100.0 (chain: 1, length: 69)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 69, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 428
  - ¹³C chemical shifts: 214
  - ¹⁵N chemical shifts: 66
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Keywords Arkadia, NMR, SNPs