BMRBj - BMREntryMaster

Found 1 Document (1.437 seconds)

BMRB: 6881

1KGM

1H, 13C and 15N chemical shift assignments of Schistocerca gregaria chymotrypsin inhibitor complexed with bovine chymotrypsin

Authors

Gaspari, Z., Szenthe, B., Patthy, A., Westler, W.M., Graf, L., Perczel, A.

Assembly

Schistocerca gregaria chymotrypsin inhibitor complex with bovine alpha-chymotrypsin

Entity

1. Schistocerca gregaria chymotrypsin inhibitor (polymer, Thiol state: all disulfide bound), 35 monomers, 3654.133 Da Detail

EVTCEPGTTF KDKCNTCRCG SDGKSAACTL KACPQ

2. bovine alpha-chymotrypsin (polymer, Thiol state: all disulfide bound), 241 monomers, 25237.39 Da Detail

CGVPAIQPVL SGLIVNGEEA VPGSWPWQVS LQDKTGFHFC GGSLINENWV VTAAHCGVTT SDVVVAGEFD QGSSSEKIQK LKIAKVFKNS KYNSLTINND ITLLKLSTAA SFSQTVSAVC LPSASDDFAA GTTCVTTGWG LTRYTNTPDR LQQASLPLLS NTNCKKYWGT KIKDAMICAG ASGVSSCMGD SGGPLVCKKN GAWTLVGIVS WGSSTCSTST PGVYARVTAL VNWVQQTLAA N

Total weight

28891.523 Da

Max. entity weight

25237.39 Da

Entity Connection

disulfide 8 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS17:SG	1:CYS28:SG
2	disulfide	sing	1:CYS14:SG	1:CYS33:SG
3	disulfide	sing	1:CYS4:SG	1:CYS19:SG
4	disulfide	sing	2:CYS1:SG	2:CYS120:SG
5	disulfide	sing	2:CYS40:SG	2:CYS56:SG
6	disulfide	sing	2:CYS134:SG	2:CYS197:SG
7	disulfide	sing	2:CYS164:SG	2:CYS178:SG
8	disulfide	sing	2:CYS187:SG	2:CYS216:SG

Source organism

Schistocerca gregaria , Bos taurus

Exptl. method

NMR

Data set

assigned_chemical_shifts, heteronucl_NOEs, heteronucl_T1_relaxation, heteronucl_T2_relaxation

Chem. Shift Complete

Sequence coverage: 10.5 %, Completeness: 5.0 %, Completeness (bb): 7.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	5.0 % (151 of 2991)	3.7 % (56 of 1524)	5.6 % (66 of 1169)	9.7 % (29 of 298)
Backbone	7.9 % (129 of 1634)	7.1 % (40 of 567)	7.5 % (60 of 802)	10.9 % (29 of 265)
Sidechain	2.9 % (47 of 1607)	1.7 % (16 of 957)	5.0 % (31 of 617)	0.0 % (0 of 33)
Aromatic	0.0 % (0 of 206)	0.0 % (0 of 103)	0.0 % (0 of 95)	0.0 % (0 of 8)
Methyl	3.8 % (12 of 320)	3.8 % (6 of 160)	3.8 % (6 of 160)

1. Schistocerca gregaria chymotrypsin inhibitor

EVTCEPGTTF KDKCNTCRCG SDGKSAACTL KACPQ

2. bovine alpha-chymotrypsin

Show sample condition

Sample #1

Temperature 300 (±1) K, pH 6.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Schistocerca gregaria chymotrypsin inhibitor	[U-15N]		0.68 mM
2	bovine alpha-chymotrypsin			0.85 mM

Sample #2

Temperature 300 (±1) K, pH 6.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
3	Schistocerca gregaria chymotrypsin inhibitor	[U-13C; U-15N]		0.68 mM
4	bovine alpha-chymotrypsin			0.85 mM

Heteronucl. T₁

18 T₁ values in 1 lists
Coherence Sz, Field strength (¹H) 500 MHz, Temperature 300 (±1) K, pH 6.0 (±0.2) Detail

Heteronucl. T₂

18 T₂ values in 1 lists
Coherence S(+,-), Field strength (¹H) 500 MHz, Temperature 300 (±1) K, pH 6.0 (±0.2) Detail

Heteronucl. NOE

18 NOE values in 1 lists
Value type relative intensities, Field strength (¹H) 500 MHz, Temperature 300 (±1) K, pH 6.0 (±0.2) Detail

Heteronucl. T₁/T₂

18 T₁/T₂ values in 1 lists
Field strength (¹H) 500 MHz, Temperature 300 (±1) K, pH 6.0 (±0.2) Detail

Release date

2005-12-13

Citation

Local binding with globally distributed changes in a small protease inhibitor upon enzyme binding
Gaspari, Z., Szenthe, B., Patthy, A., Westler, W.M., Graf, L., Perczel, A.
FEBS J. (2006), 273, 1831-1842, PubMed 16623717 , DOI 10.1111/j.1742-4658.2006.05204.x , Abstract

Entries sharing articles BMRB: 1 entries Detail

BMRB: 6880 released on 2005-10-27
Title 1H, 13C and 15N chemical shift assignments of Schistocerca gregaria chymotrypsin inhibitor at pH=6.0

Related entities 1. Schistocerca gregaria chymotrypsin inhibitor, : 1 : 1 : 3 : 23 entities Detail

Related entities 2. bovine alpha-chymotrypsin, : 108 entities Detail

Interaction partners 1. Schistocerca gregaria chymotrypsin inhibitor, : 1 interactors Detail

More details for 1 interactors identified by 1 citations

Experiments performed 8 experiments Detail

1 1H-15N HSQC

Instrument

#1 Model Bruker DRX (500 MHz)

#2 Model Varian Inova (600 MHz)

#3 Model Varian Inova (900 MHz)

Sample #1

Temperature 300 (±1) K, pH 6.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Schistocerca gregaria chymotrypsin inhibitor	[U-15N]		0.68 mM
2	bovine alpha-chymotrypsin			0.85 mM

Sample #2

Temperature 300 (±1) K, pH 6.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
3	Schistocerca gregaria chymotrypsin inhibitor	[U-13C; U-15N]		0.68 mM
4	bovine alpha-chymotrypsin			0.85 mM

2 15N T1

Instrument

#1 Model Bruker DRX (500 MHz)

#2 Model Varian Inova (600 MHz)

#3 Model Varian Inova (900 MHz)

Sample #1

Temperature 300 (±1) K, pH 6.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Schistocerca gregaria chymotrypsin inhibitor	[U-15N]		0.68 mM
2	bovine alpha-chymotrypsin			0.85 mM

Sample #2

Temperature 300 (±1) K, pH 6.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
3	Schistocerca gregaria chymotrypsin inhibitor	[U-13C; U-15N]		0.68 mM
4	bovine alpha-chymotrypsin			0.85 mM

3 15N T2

Instrument

#1 Model Bruker DRX (500 MHz)

#2 Model Varian Inova (600 MHz)

#3 Model Varian Inova (900 MHz)

Sample #1

Temperature 300 (±1) K, pH 6.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Schistocerca gregaria chymotrypsin inhibitor	[U-15N]		0.68 mM
2	bovine alpha-chymotrypsin			0.85 mM

Sample #2

Temperature 300 (±1) K, pH 6.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
3	Schistocerca gregaria chymotrypsin inhibitor	[U-13C; U-15N]		0.68 mM
4	bovine alpha-chymotrypsin			0.85 mM

4 1H,15N NOE

Instrument

#1 Model Bruker DRX (500 MHz)

#2 Model Varian Inova (600 MHz)

#3 Model Varian Inova (900 MHz)

Sample #1

Temperature 300 (±1) K, pH 6.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Schistocerca gregaria chymotrypsin inhibitor	[U-15N]		0.68 mM
2	bovine alpha-chymotrypsin			0.85 mM

Sample #2

Temperature 300 (±1) K, pH 6.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
3	Schistocerca gregaria chymotrypsin inhibitor	[U-13C; U-15N]		0.68 mM
4	bovine alpha-chymotrypsin			0.85 mM

5 HNCA

Instrument

#1 Model Bruker DRX (500 MHz)

#2 Model Varian Inova (600 MHz)

#3 Model Varian Inova (900 MHz)

Sample #1

Temperature 300 (±1) K, pH 6.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Schistocerca gregaria chymotrypsin inhibitor	[U-15N]		0.68 mM
2	bovine alpha-chymotrypsin			0.85 mM

Sample #2

Temperature 300 (±1) K, pH 6.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
3	Schistocerca gregaria chymotrypsin inhibitor	[U-13C; U-15N]		0.68 mM
4	bovine alpha-chymotrypsin			0.85 mM

6 HNCOCA

Instrument

#1 Model Bruker DRX (500 MHz)

#2 Model Varian Inova (600 MHz)

#3 Model Varian Inova (900 MHz)

Sample #1

Temperature 300 (±1) K, pH 6.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Schistocerca gregaria chymotrypsin inhibitor	[U-15N]		0.68 mM
2	bovine alpha-chymotrypsin			0.85 mM

Sample #2

Temperature 300 (±1) K, pH 6.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
3	Schistocerca gregaria chymotrypsin inhibitor	[U-13C; U-15N]		0.68 mM
4	bovine alpha-chymotrypsin			0.85 mM

7 HNCACB

Instrument

#1 Model Bruker DRX (500 MHz)

#2 Model Varian Inova (600 MHz)

#3 Model Varian Inova (900 MHz)

Sample #1

Temperature 300 (±1) K, pH 6.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Schistocerca gregaria chymotrypsin inhibitor	[U-15N]		0.68 mM
2	bovine alpha-chymotrypsin			0.85 mM

Sample #2

Temperature 300 (±1) K, pH 6.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
3	Schistocerca gregaria chymotrypsin inhibitor	[U-13C; U-15N]		0.68 mM
4	bovine alpha-chymotrypsin			0.85 mM

8 CBCACONH

Instrument

#1 Model Bruker DRX (500 MHz)

#2 Model Varian Inova (600 MHz)

#3 Model Varian Inova (900 MHz)

Sample #1

Temperature 300 (±1) K, pH 6.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Schistocerca gregaria chymotrypsin inhibitor	[U-15N]		0.68 mM
2	bovine alpha-chymotrypsin			0.85 mM

Sample #2

Temperature 300 (±1) K, pH 6.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
3	Schistocerca gregaria chymotrypsin inhibitor	[U-13C; U-15N]		0.68 mM
4	bovine alpha-chymotrypsin			0.85 mM

Chemical shift validation 4 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts, Heteronucl NOE exptl data, Heteronucl T1 relaxation data, Heteronucl T2 relaxation data	bmr6881_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)
1:17:CYS:SG	1:28:CYS:SG	oxidized, CA 54.92, CB 50.05 ppm	unknown	n/a
1:14:CYS:SG	1:33:CYS:SG	oxidized, CA 59.38, CB 35.85 ppm	unknown	n/a
1:4:CYS:SG	1:19:CYS:SG	unknown	oxidized, CA 56.6, CB 41.97 ppm	n/a
2:1:CYS:SG	2:120:CYS:SG	unknown	unknown	n/a
2:40:CYS:SG	2:56:CYS:SG	unknown	unknown	n/a
2:134:CYS:SG	2:197:CYS:SG	unknown	unknown	n/a
2:164:CYS:SG	2:178:CYS:SG	unknown	unknown	n/a
2:187:CYS:SG	2:216: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: bmr6881_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	shift_set_1	OK	69		51.4 (chain: 1, length: 35)
1	Chemical shift references	chemical_shift_reference	OK	3		No information

Assigned chemical shifts

Saveframe: shift_set_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 35, Sequence coverage: 51.4%
- Total number of assignments
  - ¹³C chemical shifts: 33
  - ¹H chemical shifts: 18
  - ¹⁵N chemical shifts: 18
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	138	33	23.9
¹H chemical shifts	188	18	9.6
¹⁵N chemical shifts	36	18	50.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	70	18	25.7
¹H chemical shifts	71	18	25.4
¹⁵N chemical shifts	33	18	54.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	68	15	22.1
¹H chemical shifts	117	0	0.0
¹⁵N chemical shifts	3	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	12	0	0.0
¹H chemical shifts	12	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	5	0	0.0
¹H chemical shifts	5	0	0.0

Keywords protease inhibitor, Schistocerca, SGCI

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Found 1 Document (1.437 seconds)

BMRB: 6881

Sample #1

Sample #2

Entries sharing articles BMRB: 1 entries Detail

Related entities 1. Schistocerca gregaria chymotrypsin inhibitor, : 1 : 1 : 3 : 23 entities Detail

Related entities 2. bovine alpha-chymotrypsin, : 108 entities Detail

Interaction partners 1. Schistocerca gregaria chymotrypsin inhibitor, : 1 interactors Detail

Experiments performed 8 experiments Detail

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Chemical shift validation 4 contents Detail