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Found 1 Document (1.237 seconds)

BMRB: 5274

1KJ0

1H Chemical shift assignments of Schistocerca gregaria trypsin inhibitor

Authors

Gaspari, Z., Patthy, A., Graf, L., Perczel, A.

Assembly

Schistocerca gregaria trypsin inhibitor

Entity

1. Schistocerca gregaria trypsin inhibitor (polymer, Thiol state: all disulfide bound), 35 monomers, 3823.273 Da Detail

EQECTPGQTK KQDCNTCNCT PTGVWACTRK GCPPH

Formula weight

3823.273 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS4:SG	1:CYS19:SG
2	disulfide	sing	1:CYS14:SG	1:CYS32:SG
3	disulfide	sing	1:CYS17:SG	1:CYS27:SG

Source organism

Schistocerca gregaria

Exptl. method

NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.1 %, Completeness: 73.0 %, Completeness (bb): 95.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	73.0 % (146 of 200)	73.0 % (146 of 200)
Backbone	95.7 % (66 of 69)	95.7 % (66 of 69)
Sidechain	61.1 % (80 of 131)	61.1 % (80 of 131)
Aromatic	75.0 % (6 of 8)	75.0 % (6 of 8)
Methyl	66.7 % (6 of 9)	66.7 % (6 of 9)

1. Schistocerca gregaria trypsin inhibitor

EQECTPGQTK KQDCNTCNCT PTGVWACTRK GCPPH

Show sample condition

Sample

Pressure 1 atm, Temperature 300 (±1) K, pH 3.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Schistocerca gregaria trypsin inhibitor			2.4 mM

Release date

2002-02-05

Citation

Comparative structure analysis of proteinase inhibitors from the desert locust, Schistocerca gregaria
Gaspari, Z., Patthy, A., Graf, L., Patthy, A.
Eur. J. Biochem. (2002), 269, 527-537, PubMed 11856311 , DOI: , Abstract

Entries sharing articles BMRB: 2 entries Detail

  BMRB: 5272 released on 2002-02-04
    Title 1H, 13C and 15N chemical shift assignments of Schistocerca gregaria chymotrypsin inhibitor
  BMRB: 5273 released on 2002-02-04
    Title 1H chemical shift assignments for SGCI[L30R, K31M]

Related entities 1. Schistocerca gregaria trypsin inhibitor, : 1 : 2 : 1 : 58 entities Detail

Experiments performed 2 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr5274_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	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)
1:4:CYS:SG	1:19:CYS:SG	unknown	unknown	n/a
1:14:CYS:SG	1:32:CYS:SG	unknown	unknown	n/a
1:17:CYS:SG	1:27:CYS:SG	unknown	unknown	n/a

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

None

Non-standard residues

None

Content subtype: bmr5274_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	chemical_shift_set_1	Warning	164		97.1 (chain: 1, length: 35)
1	Chemical shift references	chemical_shift_reference	OK	1		No information

Assigned chemical shifts

Saveframe: chemical_shift_set_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 35, Sequence coverage: 97.1%
- Total number of assignments
  - ¹H chemical shifts: 164
- 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)
10	LYS	HZ1	6.94
10	LYS	HZ2	6.94
10	LYS	HZ3	6.94
11	LYS	HZ1	7.34
11	LYS	HZ2	7.34
11	LYS	HZ3	7.34

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	200	146	73.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	69	66	95.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	131	80	61.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	9	6	66.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	8	6	75.0

Keywords SGTI, inhibitor specificity, serine protease inhibition

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Found 1 Document (1.237 seconds)

BMRB: 5274

Sample

Entries sharing articles BMRB: 2 entries Detail

Related entities 1. Schistocerca gregaria trypsin inhibitor, : 1 : 2 : 1 : 58 entities Detail

Experiments performed 2 experiments Detail

Instrument

Sample

Instrument

Sample

Chemical shift validation 3 contents Detail