BMRB Entry 6881
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR6881
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Title: 1H, 13C and 15N chemical shift assignments of Schistocerca gregaria chymotrypsin inhibitor complexed with bovine chymotrypsin PubMed: 16623717
Deposition date: 2005-10-28 Original release date: 2007-11-15
Authors: Gaspari, Zoltan; Szenthe, Borbala; Patthy, Andras; Westler, William; Graf, Laszlo; Perczel, Andras
Citation: Gaspari, Zoltan; Szenthe, Borbala; Patthy, Andras; Westler, William; Graf, Laszlo; Perczel, Andras. "Local binding with globally distributed changes in a small protease inhibitor upon enzyme binding" FEBS J. 273, 1831-1842 (2006).
Assembly members:
Schistocerca gregaria chymotrypsin inhibitor, polymer, 35 residues, Formula weight is not available
bovine alpha-chymotrypsin, polymer, 241 residues, Formula weight is not available
Natural source: Common Name: desert locust Taxonomy ID: 7010 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Schistocerca Gregaria
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
Schistocerca gregaria chymotrypsin inhibitor: EVTCEPGTTFKDKCNTCRCG
SDGKSAACTLKACPQ
bovine alpha-chymotrypsin: CGVPAIQPVLSGLIVNGEEA
VPGSWPWQVSLQDKTGFHFC
GGSLINENWVVTAAHCGVTT
SDVVVAGEFDQGSSSEKIQK
LKIAKVFKNSKYNSLTINND
ITLLKLSTAASFSQTVSAVC
LPSASDDFAAGTTCVTTGWG
LTRYTNTPDRLQQASLPLLS
NTNCKKYWGTKIKDAMICAG
ASGVSSCMGDSGGPLVCKKN
GAWTLVGIVSWGSSTCSTST
PGVYARVTALVNWVQQTLAA
N
- assigned_chemical_shifts
- heteronucl_NOEs
- heteronucl_T1_relaxation
- heteronucl_T2_relaxation
| Data type | Count |
| 13C chemical shifts | 33 |
| 15N chemical shifts | 18 |
| 1H chemical shifts | 18 |
| T1 relaxation values | 18 |
| T2 relaxation values | 18 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | sgci | 1 |
| 2 | bovine alpha-chymotrypsin | 2 |
Entities:
Entity 1, sgci 35 residues - Formula weight is not available
| 1 | GLU | VAL | THR | CYS | GLU | PRO | GLY | THR | THR | PHE | ||||
| 2 | LYS | ASP | LYS | CYS | ASN | THR | CYS | ARG | CYS | GLY | ||||
| 3 | SER | ASP | GLY | LYS | SER | ALA | ALA | CYS | THR | LEU | ||||
| 4 | LYS | ALA | CYS | PRO | GLN |
Entity 2, bovine alpha-chymotrypsin 241 residues - Formula weight is not available
| 1 | CYS | GLY | VAL | PRO | ALA | ILE | GLN | PRO | VAL | LEU | ||||
| 2 | SER | GLY | LEU | ILE | VAL | ASN | GLY | GLU | GLU | ALA | ||||
| 3 | VAL | PRO | GLY | SER | TRP | PRO | TRP | GLN | VAL | SER | ||||
| 4 | LEU | GLN | ASP | LYS | THR | GLY | PHE | HIS | PHE | CYS | ||||
| 5 | GLY | GLY | SER | LEU | ILE | ASN | GLU | ASN | TRP | VAL | ||||
| 6 | VAL | THR | ALA | ALA | HIS | CYS | GLY | VAL | THR | THR | ||||
| 7 | SER | ASP | VAL | VAL | VAL | ALA | GLY | GLU | PHE | ASP | ||||
| 8 | GLN | GLY | SER | SER | SER | GLU | LYS | ILE | GLN | LYS | ||||
| 9 | LEU | LYS | ILE | ALA | LYS | VAL | PHE | LYS | ASN | SER | ||||
| 10 | LYS | TYR | ASN | SER | LEU | THR | ILE | ASN | ASN | ASP | ||||
| 11 | ILE | THR | LEU | LEU | LYS | LEU | SER | THR | ALA | ALA | ||||
| 12 | SER | PHE | SER | GLN | THR | VAL | SER | ALA | VAL | CYS | ||||
| 13 | LEU | PRO | SER | ALA | SER | ASP | ASP | PHE | ALA | ALA | ||||
| 14 | GLY | THR | THR | CYS | VAL | THR | THR | GLY | TRP | GLY | ||||
| 15 | LEU | THR | ARG | TYR | THR | ASN | THR | PRO | ASP | ARG | ||||
| 16 | LEU | GLN | GLN | ALA | SER | LEU | PRO | LEU | LEU | SER | ||||
| 17 | ASN | THR | ASN | CYS | LYS | LYS | TYR | TRP | GLY | THR | ||||
| 18 | LYS | ILE | LYS | ASP | ALA | MET | ILE | CYS | ALA | GLY | ||||
| 19 | ALA | SER | GLY | VAL | SER | SER | CYS | MET | GLY | ASP | ||||
| 20 | SER | GLY | GLY | PRO | LEU | VAL | CYS | LYS | LYS | ASN | ||||
| 21 | GLY | ALA | TRP | THR | LEU | VAL | GLY | ILE | VAL | SER | ||||
| 22 | TRP | GLY | SER | SER | THR | CYS | SER | THR | SER | THR | ||||
| 23 | PRO | GLY | VAL | TYR | ALA | ARG | VAL | THR | ALA | LEU | ||||
| 24 | VAL | ASN | TRP | VAL | GLN | GLN | THR | LEU | ALA | ALA | ||||
| 25 | ASN |
Samples:
sample_1: Schistocerca gregaria chymotrypsin inhibitor, [U-15N], 0.68 mM; bovine alpha-chymotrypsin 0.85 mM
sample_2: Schistocerca gregaria chymotrypsin inhibitor, [U-13C; U-15N], 0.68 mM; bovine alpha-chymotrypsin 0.85 mM
ex-cond_1: pH: 6.0 na; temperature: 300 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 1H-15N HSQC | not available | not available | not available |
| 15N T1 | not available | not available | not available |
| 15N T2 | not available | not available | not available |
| 1H,15N NOE | not available | not available | not available |
| HNCA | not available | not available | not available |
| HNCOCA | not available | not available | not available |
| HNCACB | not available | not available | not available |
| CBCACONH | not available | not available | not available |
Software:
XEASY v1.3.6, ETH Zurich - peak assignment
NMR spectrometers:
- Bruker DRX 500 MHz
- Varian Inova 600 MHz
- Varian Inova 900 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts