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Found 1 Document (0.47 seconds)

BMRB: 16018

2KAA

Solution Structure of Hirsutellin A from Hirsutella thompsonii

Authors

Viegas, A., Macedo, A.L., Bruix, M.

Assembly

HtA

Entity

1. HtA (polymer, Thiol state: all disulfide bound), 130 monomers, 14485.22 Da Detail

APIVTCRPKL DGREKPFKVD VATAQAQARK AGLTTGKSGD PHRYFAGDHI RWGVNNCDKA DAILWEYPIY WVGKNAEWAK DVKTSQQKGG PTPIRVVYAN SRGAVQYCGV MTHSKVDKNN QGKEFFEKCD

Formula weight

14485.22 Da

Entity Connection

disulfide 6 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS6:SG	1:CYS129:SG
2	disulfide	sing	1:CYS6:SG	1:CYS129:CB
3	disulfide	sing	1:CYS6:CB	1:CYS129:SG
4	disulfide	sing	1:CYS57:SG	1:CYS108:SG
5	disulfide	sing	1:CYS57:SG	1:CYS108:CB
6	disulfide	sing	1:CYS57:CB	1:CYS108:SG

Source organism

Hirsutella thompsonii

Exptl. method

solution NMR

Refine. method

TORSION ANGLE DYNAMICS, molecular dynamics, TORSION ANGLE DYNAMICS

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 84.5 %, Completeness (bb): 99.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	84.5 % (667 of 789)	84.5 % (667 of 789)
Backbone	99.2 % (263 of 265)	99.2 % (263 of 265)
Sidechain	77.1 % (404 of 524)	77.1 % (404 of 524)
Aromatic	87.1 % (61 of 70)	87.1 % (61 of 70)
Methyl	94.8 % (55 of 58)	94.8 % (55 of 58)

1. HtA

APIVTCRPKL DGREKPFKVD VATAQAQARK AGLTTGKSGD PHRYFAGDHI RWGVNNCDKA DAILWEYPIY WVGKNAEWAK DVKTSQQKGG PTPIRVVYAN SRGAVQYCGV MTHSKVDKNN QGKEFFEKCD

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 4.1

#	Name	Isotope labeling	Concentration
1	HtA	natural abundance	0.7 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 308 K, pH 4.1

#	Name	Isotope labeling	Type	Concentration
4	HtA	natural abundance		0.7 mM
5	D2O	natural abundance		100 %

Protein Blocks Logo

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

Release date

2009-04-13

Citation

Solution structure of hirsutellin A--new insights into the active site and interacting interfaces of ribotoxins
Viegas, A., Herrero-Galan, E., Onaderra, M., Macedo, A.L., Bruix, M.
FEBS J. (2009), 276, 2381-2390, PubMed 19348010 , DOI: , Abstract

Related entities 1. HtA, : 1 entities Detail

Experiments performed 6 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr16018_3.str
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	True (see coodinates for details)
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)
1:6:CYS:SG	1:129:CYS:SG	unknown	unknown	n/a
1:57:CYS:SG	1:108:CYS:SG	unknown	unknown	n/a

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:6:CYS:SG	1:129:CYS:CB	unknown	unknown	n/a
1:6:CYS:CB	1:129:CYS:SG	unknown	unknown	n/a
1:57:CYS:SG	1:108:CYS:CB	unknown	unknown	n/a
1:57:CYS:CB	1:108:CYS:SG	unknown	unknown	n/a

Non-standard residues

None

Content subtype: bmr16018_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	783		100.0 (chain: 1, length: 130)
1	Chemical shift references	chemical_shift_reference_1	OK	1		No information

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 130, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 783
- Completeness of assignments
  - Entity_assemble_ID: 1
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
37	LYS	HZ1	7.629
37	LYS	HZ2	7.629
37	LYS	HZ3	7.629
38	SER	HG	5.799
70	TYR	HH	10.962
74	LYS	HZ1	7.79
74	LYS	HZ2	7.79
74	LYS	HZ3	7.79
92	THR	HG1	5.545
98	TYR	HH	8.986
112	THR	HG1	4.149

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	789	660	83.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	265	262	98.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	524	398	76.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	59	56	94.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	70	61	87.1

Keywords Hirsutella thompsonii, Hirsutellin A, RIP, Ribotoxin, alpha-sarcin

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Found 1 Document (0.47 seconds)

BMRB: 16018

Sample #1

Sample #2

Related entities 1. HtA, : 1 entities Detail

Experiments performed 6 experiments Detail

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Chemical shift validation 3 contents Detail