BMRBj - BMREntryMaster

Found 1 Document (0.521 seconds)

BMRB: 16094

2KCR

solution structure of anntoxin

Authors

Hong, J., You, D., Lai, R., Lin, D.

Assembly

anntoxin

Entity

1. anntoxin (polymer, Thiol state: all disulfide bound), 61 monomers, 6825.361 Da Detail

PAQDYRCQLS RNYGKGSGSF TNYYYDKATS SCKTFRYRGS GGNGNRFKTL EDCEATCVTA E

Formula weight

6825.361 Da

Source organism

Hyla annectans

Exptl. method

solution NMR

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 96.7 %, Completeness: 86.7 %, Completeness (bb): 91.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	86.7 % (306 of 353)	86.7 % (306 of 353)
Backbone	91.4 % (117 of 128)	91.4 % (117 of 128)
Sidechain	84.0 % (189 of 225)	84.0 % (189 of 225)
Aromatic	51.3 % (20 of 39)	51.3 % (20 of 39)
Methyl	93.8 % (15 of 16)	93.8 % (15 of 16)

1. anntoxin

PAQDYRCQLS RNYGKGSGSF TNYYYDKATS SCKTFRYRGS GGNGNRFKTL EDCEATCVTA E

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5, Details 2mM anntoxin

#	Name	Isotope labeling	Concentration
1	entity	natural abundance	2 mM
2	H2O	natural abundance	90 %
3	D2O	[U-2H]	10 %

Sample #2

Solvent system 100% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5, Details 2mM anntoxin

#	Name	Isotope labeling	Type	Concentration
4	entity	natural abundance		2 mM
5	D2O	[U-2H]		100 %

Protein Blocks Logo

Calculated from 10 models in PDB: 2KCR, Strand ID: A Detail

Release date

2009-06-25

Citation

The first gene-encoded amphibian neurotoxin
You, D., Hong, J., Rong, M., Yu, H., Liang, S., Ma, Y., Yang, H., Wu, J., Lin, D., Lai, R.
J. Biol. Chem. (2009), 284, 22079-22086, PubMed 19535333 , DOI 10.1074/jbc.M109.013276 , Abstract

Related entities 1. anntoxin, : 1 : 331 entities Detail

Experiments performed 6 experiments Detail

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_16094_2kcr.nef
Input source #2: Coordindates	2kcr.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:7:CYS:SG	A:57:CYS:SG	unknown	unknown	2.03
A:32:CYS:SG	A:53:CYS:SG	unknown	unknown	2.025

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-
PAQDYRCQLSRNYGKGSGSFTNYYYDKATSSCKTFRYRGSGGNGNRFKTLEDCEATCVTAE
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PAQDYRCQLSRNYGKGSGSFTNYYYDKATSSCKTFRYRGSGGNGNRFKTLEDCEATCVTAE

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	61	0	0	100.0

Content subtype: combined_16094_2kcr.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	2		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	306		96.7 (chain: A, length: 61)
1	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	34 (1)	hbond	34.4 (chain: A, length: 61)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 61, Sequence coverage: 96.7%
- Total number of assignments
  - ¹H chemical shifts: 306
- 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	353	306	86.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	128	117	91.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	225	189	84.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	16	15	93.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	39	20	51.3

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_3
- Status: OK
- Experiment type: hbond
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 61, Sequence coverage: 34.4%
- Total number of restraints: 34
- Weight of restraints: 1.0 (34)
- Potential type of restraints: square-well-parabolic (34)
- Range of distance target values: 1.9, 2.9 (Å)
- Histogram of distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Keywords Protein

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Found 1 Document (0.521 seconds)

BMRB: 16094

Sample #1

Sample #2

Related entities 1. anntoxin, : 1 : 331 entities Detail

Experiments performed 6 experiments Detail

Instrument

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Sample

Instrument

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Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 3 contents Detail