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BMRB: 17911

2LIZ

C-terminal domain of SARS-CoV main protease

Authors

Xia, B., Kang, X.

Assembly

Mpro-C

Entity

1. Mpro-C (polymer, Thiol state: all free), 120 monomers, 13274.91 Da Detail

DRQTAQAAGT DTTITLNVLA WLYAAVINGD RWFLNRFTTT LNDFNLVAMK YNYEPLTQDH VDILGPLSAQ TGIAVLDMCA ALKELLQNGM NGRTILGSTI LEDEFTPFDV VRQCSGVTFQ

Formula weight

13274.91 Da

Source organism

Severe acute respiratory syndrome-related coronavirus

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 83.6 %, Completeness (bb): 84.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	83.6 % (1143 of 1367)	90.6 % (630 of 695)	71.4 % (384 of 538)	96.3 % (129 of 134)
Backbone	84.5 % (603 of 714)	97.1 % (238 of 245)	71.6 % (252 of 352)	96.6 % (113 of 117)
Sidechain	85.2 % (652 of 765)	87.1 % (392 of 450)	81.9 % (244 of 298)	94.1 % (16 of 17)
Aromatic	34.8 % (39 of 112)	58.9 % (33 of 56)	7.4 % (4 of 54)	100.0 % (2 of 2)
Methyl	95.8 % (159 of 166)	95.2 % (79 of 83)	96.4 % (80 of 83)

1. Mpro-C

DRQTAQAAGT DTTITLNVLA WLYAAVINGD RWFLNRFTTT LNDFNLVAMK YNYEPLTQDH VDILGPLSAQ TGIAVLDMCA ALKELLQNGM NGRTILGSTI LEDEFTPFDV VRQCSGVTFQ

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	Mpro-C	[U-100% 15N]		1 mM
2	Mpro-C	[U-100% 13C; U-100% 15N]		1 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %
5	DTT	natural abundance		1 mM
6	PBS	natural abundance		50 mM

LACS Plot; CA

Referencing offset: -0.05 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: -0.05 ppm, Outliers: 1 Detail

LACS Plot; HA

Referencing offset: 0.05 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2LIZ, Strand ID: A Detail

Release date

2012-09-03

Citation

NMR solution structure of C-terminal domain of SARS-CoV main protease in 2.5M urea
Xia, B.
Not known

Related entities 1. Mpro-C, : 1 : 90 : 17 : 49 entities Detail

Interaction partners 1. Mpro-C, : 2 interactors Detail

More details for 2 interactors identified by 1 citations

Experiments performed 9 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	Mpro-C	[U-100% 15N]		1 mM
2	Mpro-C	[U-100% 13C; U-100% 15N]		1 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %
5	DTT	natural abundance		1 mM
6	PBS	natural abundance		50 mM

2 2D 1H-13C HSQC

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	Mpro-C	[U-100% 15N]		1 mM
2	Mpro-C	[U-100% 13C; U-100% 15N]		1 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %
5	DTT	natural abundance		1 mM
6	PBS	natural abundance		50 mM

3 3D HNCA

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	Mpro-C	[U-100% 15N]		1 mM
2	Mpro-C	[U-100% 13C; U-100% 15N]		1 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %
5	DTT	natural abundance		1 mM
6	PBS	natural abundance		50 mM

4 3D HNCACB

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	Mpro-C	[U-100% 15N]		1 mM
2	Mpro-C	[U-100% 13C; U-100% 15N]		1 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %
5	DTT	natural abundance		1 mM
6	PBS	natural abundance		50 mM

5 3D HBHA(CO)NH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	Mpro-C	[U-100% 15N]		1 mM
2	Mpro-C	[U-100% 13C; U-100% 15N]		1 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %
5	DTT	natural abundance		1 mM
6	PBS	natural abundance		50 mM

6 3D HNCACB

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	Mpro-C	[U-100% 15N]		1 mM
2	Mpro-C	[U-100% 13C; U-100% 15N]		1 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %
5	DTT	natural abundance		1 mM
6	PBS	natural abundance		50 mM

7 3D 1H-15N NOESY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	Mpro-C	[U-100% 15N]		1 mM
2	Mpro-C	[U-100% 13C; U-100% 15N]		1 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %
5	DTT	natural abundance		1 mM
6	PBS	natural abundance		50 mM

8 3D 1H-13C NOESY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	Mpro-C	[U-100% 15N]		1 mM
2	Mpro-C	[U-100% 13C; U-100% 15N]		1 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %
5	DTT	natural abundance		1 mM
6	PBS	natural abundance		50 mM

9 3D HCCH-TOCSY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	Mpro-C	[U-100% 15N]		1 mM
2	Mpro-C	[U-100% 13C; U-100% 15N]		1 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %
5	DTT	natural abundance		1 mM
6	PBS	natural abundance		50 mM

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_17911_2liz.nef
Input source #2: Coordindates	2liz.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
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)

None

Non-standard residues

None

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

---190-----200-------210-------220-------230-------240-------250-------260-------270-------280------
DRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTI
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTI
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

-290-------300------
LEDEFTPFDVVRQCSGVTFQ
||||||||||||||||||||
LEDEFTPFDVVRQCSGVTFQ
-------110-------120

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	120	0	0	100.0

Content subtype: combined_17911_2liz.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1118		100.0 (chain: A, length: 120)
1	Distance restraints	AMBER_distance_constraints_4	Warning	11926 (1)	noe	100.0 (chain: A, length: 120)
1	Dihedral angle restraints	AMBER_dihedral_2	OK	84 (84)	.	46.7 (chain: A, length: 120)
2	Dihedral angle restraints	AMBER_dihedral_3	Warning	1 (1)	.	1.7 (chain: A, length: 120)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 120, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 629
  - ¹³C chemical shifts: 360
  - ¹⁵N chemical shifts: 129
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: A

Distance restraints

Saveframe: AMBER_distance_constraints_4
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 120, Sequence coverage: 100.0%
- Total number of restraints: 11737
- Weight of restraints: 1.0 (11737)
- Potential type of restraints: square-well-parabolic (11737)
- Range of distance target values: 2.65, 7.93 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Dihedral angle restraints

Saveframe: AMBER_dihedral_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 120, Sequence coverage: 46.7%
- Total number of restraints: 84
- Total number of restraints per polymer type: 84
- Weight of restraints: 1.0 (84)
- Potential type of restraints: square-well-parabolic (84)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
- Saveframe: AMBER_dihedral_3
  - Status: Warning
  - Experiment type: .
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 120, Sequence coverage: 1.7%
  - Total number of restraints: 1
  - Total number of restraints per polymer type: 1
  - Weight of restraints: 1.0 (1)
  - Potential type of restraints: square-well-parabolic (1)
  - Dihedral angle restraints per residue