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BMRB: 18912

2M2F

The membran-proximal domain of ADAM17

Authors

Dusterhoft, S., Jung, S., Hung, C., Thoely, A., Sonnichsen, F.D., Grotzinger, J., Lorenzen, I.

Assembly

ADAM17

Entity

1. ADAM17 (polymer, Thiol state: all disulfide bound), 62 monomers, 7003.951 Da Detail

FCEREQQLES CACNETDNSC KVCCRDLSGR CVPYVDAEQK NLFLRKGKPC TVGFCDMNGK CE

Formula weight

7003.951 Da

Entity Connection

disulfide 5 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS2:SG	1:CYS24:SG
2	disulfide	sing	1:CYS11:SG	1:CYS31:SG
3	disulfide	sing	1:CYS13:SG	1:CYS23:SG
4	disulfide	sing	1:CYS20:SG	1:CYS55:SG
5	disulfide	sing	1:CYS50:SG	1:CYS61:SG

Source organism

Exptl. method

Refine. method

simulated annealing, torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 55.3 %, Completeness (bb): 53.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	55.3 % (385 of 696)	81.5 % (300 of 368)	8.4 % (22 of 261)	94.0 % (63 of 67)
Backbone	53.3 % (196 of 368)	96.8 % (122 of 126)	9.9 % (18 of 182)	93.3 % (56 of 60)
Sidechain	50.8 % (196 of 386)	73.6 % (178 of 242)	8.0 % (11 of 137)	100.0 % (7 of 7)
Aromatic	15.8 % (6 of 38)	31.6 % (6 of 19)	0.0 % (0 of 19)
Methyl	47.5 % (19 of 40)	90.0 % (18 of 20)	5.0 % (1 of 20)

1. entity

FCEREQQLES CACNETDNSC KVCCRDLSGR CVPYVDAEQK NLFLRKGKPC TVGFCDMNGK CE

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	ADAM17	[U-100% 13C; U-100% 15N]		1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

Protein Blocks Logo

Calculated from 20 models in PDB: 2M2F, Strand ID: A Detail

Release date

2013-04-07

Citation

Membrane-proximal domain of a disintegrin and metalloprotease-17 represents the putative molecular switch of its shedding activity operated by protein-disulfide isomerase
Dusterhoft, S., Jung, S., Hung, C., Thoely, A., Sonnichsen, F.D.
J. Am. Chem. Soc. (2013), 135, 5776-5781, PubMed 23521534 , DOI 10.1021/ja400340u , Abstract

Related entities 1. ADAM17, : 1 : 2 : 10 entities Detail

Interaction partners 1. ADAM17, : 10 interactors Detail

More details for 10 interactors identified by 10 citations

Experiments performed 13 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Bruker Avance 600 - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	ADAM17	[U-100% 13C; U-100% 15N]		1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

2 3D HNCA

Instrument

Bruker Bruker Avance 600 - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	ADAM17	[U-100% 13C; U-100% 15N]		1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

3 3D HNCO

Instrument

Bruker Bruker Avance 600 - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	ADAM17	[U-100% 13C; U-100% 15N]		1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

4 3D HN(CO)CA

Instrument

Bruker Bruker Avance 600 - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	ADAM17	[U-100% 13C; U-100% 15N]		1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

5 3D H(CCO)NH

Instrument

Bruker Bruker Avance 600 - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	ADAM17	[U-100% 13C; U-100% 15N]		1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

6 3D HN(CA)CO

Instrument

Bruker Bruker Avance 600 - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	ADAM17	[U-100% 13C; U-100% 15N]		1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

7 3D HN(CO)CA

Instrument

Bruker Bruker Avance 600 - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	ADAM17	[U-100% 13C; U-100% 15N]		1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

8 3D CBCA(CO)NH

Instrument

Bruker Bruker Avance 600 - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	ADAM17	[U-100% 13C; U-100% 15N]		1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

9 3D HNCACB

Instrument

Bruker Bruker Avance 600 - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	ADAM17	[U-100% 13C; U-100% 15N]		1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

10 3D 1H-15N NOESY

Instrument

Bruker Bruker Avance 600 - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	ADAM17	[U-100% 13C; U-100% 15N]		1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

11 3D 1H-15N TOCSY

Instrument

Bruker Bruker Avance 600 - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	ADAM17	[U-100% 13C; U-100% 15N]		1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

12 3D 1H-13C NOESY

Instrument

Bruker Bruker Avance 600 - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	ADAM17	[U-100% 13C; U-100% 15N]		1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

13 3D 1H-13C NOESY aliphatic

Instrument

Bruker Bruker Avance 600 - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	ADAM17	[U-100% 13C; U-100% 15N]		1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_18912_2m2f.nef
Input source #2: Coordindates	2m2f.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
A:2:CYS:SG	A:24:CYS:SG	unknown	unknown	2.034
A:11:CYS:SG	A:31:CYS:SG	unknown	unknown	2.031
A:13:CYS:SG	A:23:CYS:SG	unknown	unknown	2.037
A:20:CYS:SG	A:55:CYS:SG	unknown	unknown	2.025
A:50:CYS:SG	A:61:CYS:SG	unknown	unknown	2.018

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--
MGSSHHHHHHSSGLVPRGSHMDDDDKFCEREQQLESCACNETDNSCKVCCRDLSGRCVPYVDAEQKNLFLRKGKPCTVGFCDMNGKCE
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MGSSHHHHHHSSGLVPRGSHMDDDDKFCEREQQLESCACNETDNSCKVCCRDLSGRCVPYVDAEQKNLFLRKGKPCTVGFCDMNGKCE
--------10--------20--------30--------40--------50--------60--------70--------80--------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	88	0	0	100.0

Content subtype: combined_18912_2m2f.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	5		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	OK	373		70.5 (chain: A, length: 88)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	Warning	586 (1)	noe	70.5 (chain: A, length: 88)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 88, Sequence coverage: 70.5%
- Total number of assignments
  - ¹H chemical shifts: 302
  - ¹⁵N chemical shifts: 63
  - ¹³C chemical shifts: 8
- 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

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 88, Sequence coverage: 70.5%
- Total number of restraints: 586
- Weight of restraints: 1.0 (586)
- Potential type of restraints: upper-bound-parabolic (586)
- Range of distance target values: 0.0, 5.5 (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

Keywords ADAM17, Membran-proximal domain