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

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Found 1 Document (0.863 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

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NMR combined restraints 4 contents Detail