BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	46.2 % (398 of 862)	28.6 % (130 of 454)	62.8 % (199 of 317)	75.8 % (69 of 91)
Backbone	90.5 % (391 of 432)	82.8 % (125 of 151)	94.3 % (197 of 209)	95.8 % (69 of 72)
Sidechain	13.9 % (69 of 495)	1.7 % (5 of 303)	37.0 % (64 of 173)	0.0 % (0 of 19)
Aromatic	0.0 % (0 of 56)	0.0 % (0 of 28)	0.0 % (0 of 25)	0.0 % (0 of 3)
Methyl	4.1 % (3 of 74)	0.0 % (0 of 37)	8.1 % (3 of 37)

1. entity

GSHMSGIVQQ QNNLLRAIEA QQHLLQLTVW GIKQLQARSG GRGGWMEWDR EINNYTSLIH SLIEESQNQQ EK

Show sample condition

Sample #1

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 4.0, Details triple labelled (2H/15N/13C) CoreS sample (gp41 ectodomain construct:S546-R579-SGGRG-W628-K655) in solution containing 100 mM DPC

#	Name	Isotope labeling	Concentration
1	DPC	[U-99% 2H]	100 mM
2	sodium phosphate	natural abundance	50 mM
3	H2O	natural abundance	93 %
4	D2O	natural abundance	7 %
5	gp41 ectodomain monomer	[U-2H; U-15N; U-13C]

Sample #2

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 4.0, Details triple labelled (2H/15/13C) CoreS sample in 5.5% acrylamide gel containing 30% cationic DADMAC-acrylamide copolymer. Compressed from 6 mm to 4.1 mm.

#	Name	Isotope labeling	Concentration
6	DPC	[U-99% 2H]	100 mM
7	potassium phosphate	natural abundance	50 mM
8	H2O	natural abundance	93 %
9	D2O	natural abundance	7 %
10	gp41 ectodomain monomer	[U-2H; U-15N; U-13C]
11	acrylamide gel	natural abundance	5.5 %
12	cationic DADMAC-acrylamide copolymer	natural abundance	30 %

Protein Blocks Logo

Calculated from 20 models in PDB: 2MK3, Strand ID: A Detail

Release date

2014-02-16

Citation

Dissociation of the trimeric gp41 ectodomain at the lipid-water interface suggests an active role in HIV-1 Env-mediated membrane fusion
Roche, J., Louis, J.M., Grishaev, A., Ying, J., Bax, A.
Proc. Natl. Acad. Sci. U. S. A. (2014), 111, 3425-3430, PubMed 24550514 , DOI 10.1073/pnas.1401397111 , Abstract

Related entities 1. gp41 ectodomain monomer on a DPC micelle, : 1 : 10 : 171 entities Detail

Interaction partners 1. gp41 ectodomain monomer on a DPC micelle, : 8 interactors Detail

More details for 8 interactors identified by 5 citations

Experiments performed 8 experiments Detail

1 3D HNCACB

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 4.0, Details triple labelled (2H/15N/13C) CoreS sample (gp41 ectodomain construct:S546-R579-SGGRG-W628-K655) in solution containing 100 mM DPC

#	Name	Isotope labeling	Concentration
1	DPC	[U-99% 2H]	100 mM
2	sodium phosphate	natural abundance	50 mM
3	H2O	natural abundance	93 %
4	D2O	natural abundance	7 %
5	gp41 ectodomain monomer	[U-2H; U-15N; U-13C]

2 3D HNCO

Instrument

Bruker Avance - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	DPC	[U-99% 2H]	100 mM
2	sodium phosphate	natural abundance	50 mM
3	H2O	natural abundance	93 %
4	D2O	natural abundance	7 %
5	gp41 ectodomain monomer	[U-2H; U-15N; U-13C]

3 3D 1H-15N NOESY

Instrument

Bruker Avance - 900 MHz

Sample

#	Name	Isotope labeling	Concentration
1	DPC	[U-99% 2H]	100 mM
2	sodium phosphate	natural abundance	50 mM
3	H2O	natural abundance	93 %
4	D2O	natural abundance	7 %
5	gp41 ectodomain monomer	[U-2H; U-15N; U-13C]

4 3D HCCH-TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	DPC	[U-99% 2H]	100 mM
2	sodium phosphate	natural abundance	50 mM
3	H2O	natural abundance	93 %
4	D2O	natural abundance	7 %
5	gp41 ectodomain monomer	[U-2H; U-15N; U-13C]

5 2D 1H-1H NOESY

Instrument

Bruker Avance - 900 MHz

Sample

#	Name	Isotope labeling	Concentration
1	DPC	[U-99% 2H]	100 mM
2	sodium phosphate	natural abundance	50 mM
3	H2O	natural abundance	93 %
4	D2O	natural abundance	7 %
5	gp41 ectodomain monomer	[U-2H; U-15N; U-13C]

6 2D 1H-15N Artsy

Instrument

Bruker Avance - 800 MHz

Sample

State anisotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 4.0, Details triple labelled (2H/15/13C) CoreS sample in 5.5% acrylamide gel containing 30% cationic DADMAC-acrylamide copolymer. Compressed from 6 mm to 4.1 mm.

#	Name	Isotope labeling	Concentration
6	DPC	[U-99% 2H]	100 mM
7	potassium phosphate	natural abundance	50 mM
8	H2O	natural abundance	93 %
9	D2O	natural abundance	7 %
10	gp41 ectodomain monomer	[U-2H; U-15N; U-13C]
11	acrylamide gel	natural abundance	5.5 %
12	cationic DADMAC-acrylamide copolymer	natural abundance	30 %

7 2D 1H-15N Trosy-HSQC

Instrument

Bruker Avance - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
6	DPC	[U-99% 2H]	100 mM
7	potassium phosphate	natural abundance	50 mM
8	H2O	natural abundance	93 %
9	D2O	natural abundance	7 %
10	gp41 ectodomain monomer	[U-2H; U-15N; U-13C]
11	acrylamide gel	natural abundance	5.5 %
12	cationic DADMAC-acrylamide copolymer	natural abundance	30 %

8 3D HNCO

Instrument

Bruker Avance - 500 MHz

Sample

#	Name	Isotope labeling	Concentration
6	DPC	[U-99% 2H]	100 mM
7	potassium phosphate	natural abundance	50 mM
8	H2O	natural abundance	93 %
9	D2O	natural abundance	7 %
10	gp41 ectodomain monomer	[U-2H; U-15N; U-13C]
11	acrylamide gel	natural abundance	5.5 %
12	cationic DADMAC-acrylamide copolymer	natural abundance	30 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_19750_2mk3.nef
Input source #2: Coordindates	2mk3.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

------------10--------20--------30--------40--------50--------60--------
GSHMSGIVQQQNNLLRAIEAQQHLLQLTVWGIKQLQARSGGRGGWMEWDREINNYTSLIHSLIEESQNQQEK
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GSHMSGIVQQQNNLLRAIEAQQHLLQLTVWGIKQLQARSGGRGGWMEWDREINNYTSLIHSLIEESQNQQEK
--------10--------20--------30--------40--------50--------60--------70--

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	72	0	0	100.0

Content subtype: combined_19750_2mk3.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	OK	388		94.4 (chain: A, length: 72)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	635 (1)	noe	91.7 (chain: A, length: 72)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	102 (102)	.	76.4 (chain: A, length: 72)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 72, Sequence coverage: 94.4%
- Total number of assignments
  - ¹H chemical shifts: 125
  - ¹³C chemical shifts: 195
  - ¹⁵N chemical shifts: 68
- Completeness of assignments
  - Entity_assemble_ID: A
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	454	125	27.5
¹³C chemical shifts	317	195	61.5
¹⁵N chemical shifts	95	68	71.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	151	125	82.8
¹³C chemical shifts	144	134	93.1
¹⁵N chemical shifts	72	68	94.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	303	0	0.0
¹³C chemical shifts	173	61	35.3
¹⁵N chemical shifts	23	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	39	0	0.0
¹³C chemical shifts	39	3	7.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	28	0	0.0
¹³C chemical shifts	25	0	0.0
¹⁵N chemical shifts	3	0	0.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 72, Sequence coverage: 91.7%
- Total number of restraints: 635
- Weight of restraints: 1.0 (635)
- Potential type of restraints: square-well-parabolic (635)
- Range of distance target values: 2.3, 4.9 (Å)
- Histogram of distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 72, Sequence coverage: 76.4%
- Total number of restraints: 102
- Total number of restraints per polymer type: 102
- Weight of restraints: 1.0 (102)
- Potential type of restraints: square-well-parabolic (102)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords CoreS, gp41 ectodomain, HIV-1 ENV, membrane fusion, pre-hairpin

Search

Query history

Resources

Search for primary databases

Search for subsidiary databases

Display

Hits per page

Statistics

Query Changes will take effect after "OK" button is selected.

Maximum hits

Default conjunction operator

Omni-box

Search filter

Sequence search (BLAST)

E-value

Query sequence coverage

Miscellaneous

The number of previewed publications

Completeness of assigned chemical shift

Sequence chart about top aligned regions

Sequence chart about interacting regions

Hit context with highlight

Link destinations for BMRB, PDB and EMDB

Found 1 Document (0.85 seconds)

BMRB: 19750

Sample #1

Sample #2

Related entities 1. gp41 ectodomain monomer on a DPC micelle, : 1 : 10 : 171 entities Detail

Interaction partners 1. gp41 ectodomain monomer on a DPC micelle, : 8 interactors Detail

Experiments performed 8 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 4 contents Detail